 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.28  23:31:29
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.1
   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  0.699-  64 1.09 102 1.16
   2  0.000  0.000  0.376-  73 1.09 124 1.16
   3  0.167  0.500  0.412-  74 1.09 110 1.16
   4  0.333  0.000  0.394-  78 1.09 115 1.16
   5  0.500  0.500  0.430-  79 1.09 125 1.16
   6  0.167  0.500  0.681-  75 1.09 103 1.16
   7  0.667  0.000  0.412-  95 1.09 113 1.16
   8  0.833  0.500  0.448-  84 1.09 127 1.16
   9  0.167  0.500  0.628-  80 1.09  98 1.16
  10  0.000  0.000  0.430-  88 1.09 111 1.16
  11  0.167  0.500  0.466-  89 1.09 141 1.16
  12  0.333  0.000  0.448-  92 1.09 116 1.16
  13  0.500  0.500  0.484-  69 1.09 139 1.16
  14  0.833  0.500  0.664-  90 1.09 101 1.16
  15  0.000  0.000  0.592-  96 1.09 130 1.16
  16  0.667  0.000  0.628-  91 1.09 143 1.16
  17  0.833  0.500  0.502-  58 1.09 108 1.16
  18  0.000  0.000  0.484-  51 1.09 142 1.16
  19  0.167  0.500  0.520-  52 1.09 135 1.16
  20  0.333  0.000  0.502-  56 1.09 140 1.16
  21  0.500  0.500  0.538-  57 1.09 133 1.16
  22  0.500  0.500  0.646-  53 1.09 100 1.16
  23  0.333  0.000  0.610-  49 1.09 128 1.16
  24  0.667  0.000  0.520-  60 1.09 138 1.16
  25  0.833  0.500  0.556-  61 1.09 131 1.16
  26  0.500  0.500  0.592-  54 1.09 109 1.16
  27  0.333  0.000  0.556-  50 1.09 134 1.16
  28  0.000  0.000  0.538-  65 1.09 136 1.16
  29  0.167  0.500  0.574-  66 1.09 129 1.16
  30  0.667  0.000  0.466-  82 1.09 126 1.16
  31  0.667  0.000  0.574-  93 1.09 132 1.16
  32  0.000  0.000  0.646-  76 1.09 106 1.16
  33  0.833  0.500  0.341-  94 1.09 118 1.16
  34  0.167  0.500  0.359-  85 1.09 117 1.16
  35  0.500  0.500  0.323-  67 1.09 120 1.16
  36  0.333  0.000  0.717-  68 1.09 104 1.16
  37  0.333  0.000  0.341-  77 1.09 121 1.16
  38  0.667  0.000  0.681-  59 1.09  97 1.16
  39  0.500  0.500  0.376-  72 1.09 114 1.16
  40  0.833  0.500  0.610-  86 1.09 107 1.16
  41  0.000  0.000  0.323-  87 1.09 123 1.16
  42  0.833  0.500  0.394-  71 1.09 112 1.16
  43  0.167  0.500  0.305-  63 1.09 122 1.16
  44  0.500  0.500  0.699-  83 1.09 105 1.16
  45  0.333  0.000  0.664-  81 1.09  99 1.16
  46  0.667  0.000  0.359-  55 1.09 119 1.16
  47  0.667  0.000  0.735-  70 1.09 137 1.16
  48  0.833  0.500  0.717-  62 1.09 144 1.16
  49  0.333  0.000  0.624-  23 1.09
  50  0.333  0.000  0.570-  27 1.09
  51  0.000  0.000  0.498-  18 1.09
  52  0.167  0.500  0.534-  19 1.09
  53  0.500  0.500  0.659-  22 1.09
  54  0.500  0.500  0.606-  26 1.09
  55  0.667  0.000  0.372-  46 1.09
  56  0.333  0.000  0.516-  20 1.09
  57  0.500  0.500  0.552-  21 1.09
  58  0.833  0.500  0.516-  17 1.09
  59  0.667  0.000  0.695-  38 1.09
  60  0.667  0.000  0.534-  24 1.09
  61  0.833  0.500  0.570-  25 1.09
  62  0.833  0.500  0.731-  48 1.09
  63  0.167  0.500  0.319-  43 1.09
  64  0.000  0.000  0.713-   1 1.09
  65  0.000  0.000  0.552-  28 1.09
  66  0.167  0.500  0.588-  29 1.09
  67  0.500  0.500  0.336-  35 1.09
  68  0.333  0.000  0.731-  36 1.09
  69  0.500  0.500  0.498-  13 1.09
  70  0.667  0.000  0.749-  47 1.09
  71  0.833  0.500  0.408-  42 1.09
  72  0.500  0.500  0.390-  39 1.09
  73  0.000  0.000  0.390-   2 1.09
  74  0.167  0.500  0.426-   3 1.09
  75  0.167  0.500  0.695-   6 1.09
  76  0.000  0.000  0.659-  32 1.09
  77  0.333  0.000  0.354-  37 1.09
  78  0.333  0.000  0.408-   4 1.09
  79  0.500  0.500  0.444-   5 1.09
  80  0.167  0.500  0.641-   9 1.09
  81  0.333  0.000  0.677-  45 1.09
  82  0.667  0.000  0.480-  30 1.09
  83  0.500  0.500  0.713-  44 1.09
  84  0.833  0.500  0.462-   8 1.09
  85  0.167  0.500  0.372-  34 1.09
  86  0.833  0.500  0.624-  40 1.09
  87  0.000  0.000  0.336-  41 1.09
  88  0.000  0.000  0.444-  10 1.09
  89  0.167  0.500  0.480-  11 1.09
  90  0.833  0.500  0.677-  14 1.09
  91  0.667  0.000  0.641-  16 1.09
  92  0.333  0.000  0.462-  12 1.09
  93  0.667  0.000  0.588-  31 1.09
  94  0.833  0.500  0.354-  33 1.09
  95  0.667  0.000  0.426-   7 1.09
  96  0.000  0.000  0.606-  15 1.09
  97  0.667  0.000  0.667-  38 1.16
  98  0.167  0.500  0.613-   9 1.16
  99  0.333  0.000  0.649-  45 1.16
 100  0.500  0.500  0.631-  22 1.16
 101  0.833  0.500  0.649-  14 1.16
 102  0.000  0.000  0.685-   1 1.16
 103  0.167  0.500  0.667-   6 1.16
 104  0.333  0.000  0.703-  36 1.16
 105  0.500  0.500  0.685-  44 1.16
 106  0.000  0.000  0.631-  32 1.16
 107  0.833  0.500  0.595-  40 1.16
 108  0.833  0.500  0.487-  17 1.16
 109  0.500  0.500  0.577-  26 1.16
 110  0.167  0.500  0.398-   3 1.16
 111  0.000  0.000  0.416-  10 1.16
 112  0.833  0.500  0.380-  42 1.16
 113  0.667  0.000  0.398-   7 1.16
 114  0.500  0.500  0.362-  39 1.16
 115  0.333  0.000  0.380-   4 1.16
 116  0.333  0.000  0.434-  12 1.16
 117  0.167  0.500  0.344-  34 1.16
 118  0.833  0.500  0.326-  33 1.16
 119  0.667  0.000  0.344-  46 1.16
 120  0.500  0.500  0.308-  35 1.16
 121  0.333  0.000  0.326-  37 1.16
 122  0.167  0.500  0.290-  43 1.16
 123  0.000  0.000  0.308-  41 1.16
 124  0.000  0.000  0.362-   2 1.16
 125  0.500  0.500  0.416-   5 1.16
 126  0.667  0.000  0.451-  30 1.16
 127  0.833  0.500  0.434-   8 1.16
 128  0.333  0.000  0.595-  23 1.16
 129  0.167  0.500  0.559-  29 1.16
 130  0.000  0.000  0.577-  15 1.16
 131  0.833  0.500  0.541-  25 1.16
 132  0.667  0.000  0.559-  31 1.16
 133  0.500  0.500  0.523-  21 1.16
 134  0.333  0.000  0.541-  27 1.16
 135  0.167  0.500  0.505-  19 1.16
 136  0.000  0.000  0.523-  28 1.16
 137  0.667  0.000  0.721-  47 1.16
 138  0.667  0.000  0.505-  24 1.16
 139  0.500  0.500  0.469-  13 1.16
 140  0.333  0.000  0.487-  20 1.16
 141  0.167  0.500  0.451-  11 1.16
 142  0.000  0.000  0.469-  18 1.16
 143  0.667  0.000  0.613-  16 1.16
 144  0.833  0.500  0.703-  48 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    12.7818190493
 B/A-ratio  =     0.3721383091
 C/A-ratio  =     5.8214473325
 COS(beta)  =    -0.0086411637
  
  Lattice vectors:
  
 A1 = (  12.7818190493,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -0.6429776427,   0.0000000000,  74.4059083200)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    4523.7348

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

  length of vectors
    12.781819049  4.756604528 78.886157858     0.082947006  0.210234001  0.013439793

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

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.015647225 -0.000000000  0.005511132     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800 -0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.013439793     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.016589401  0.042046800  0.013439793

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    316
   number of dos      NEDOS =    301   number of ions     NIONS =    144
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13096
   dimension x,y,z NGX =   126 NGY =   48 NGZ =  784
   dimension x,y,z NGXF=   252 NGYF=   96 NGZF= 1568
   support grid    NGXF=   252 NGYF=   96 NGZF= 1568
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.78, 16.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.78, 33.55, 33.04 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  31.27 11.64192.97*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.373E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.41       212.00
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.775038  1.464609  8.172796  0.600684
  Thomas-Fermi vector in A             =   1.877221
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            76
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


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

  length of vectors
    12.781819049  4.756604528 78.886157858     0.082947006  0.210234001  0.013439793


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     4036.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -23.385356896  0.000000000 66.395781065     0.000000000  0.000000000  0.015061198

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.01564723  0.00000000  0.00551113       0.080
   0.03129445  0.00000000  0.01102226       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.01564723  0.04204680  0.00551113       0.160
   0.03129445  0.04204680  0.01102226       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.01564723  0.08409360  0.00551113       0.160
   0.03129445  0.08409360  0.01102226       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.69941366
   0.00000000  0.00000000  0.37645031
   0.16666667  0.50000000  0.41233513
   0.33333333  0.00000000  0.39439272
   0.50000000  0.50000000  0.43027754
   0.16666667  0.50000000  0.68147126
   0.66666667  0.00000000  0.41233513
   0.83333333  0.50000000  0.44821994
   0.16666667  0.50000000  0.62764403
   0.00000000  0.00000000  0.43027754
   0.16666667  0.50000000  0.46616235
   0.33333333  0.00000000  0.44821994
   0.50000000  0.50000000  0.48410476
   0.83333333  0.50000000  0.66352885
   0.00000000  0.00000000  0.59175921
   0.66666667  0.00000000  0.62764403
   0.83333333  0.50000000  0.50204717
   0.00000000  0.00000000  0.48410476
   0.16666667  0.50000000  0.51998958
   0.33333333  0.00000000  0.50204717
   0.50000000  0.50000000  0.53793199
   0.50000000  0.50000000  0.64558644
   0.33333333  0.00000000  0.60970162
   0.66666667  0.00000000  0.51998958
   0.83333333  0.50000000  0.55587440
   0.50000000  0.50000000  0.59175921
   0.33333333  0.00000000  0.55587440
   0.00000000  0.00000000  0.53793199
   0.16666667  0.50000000  0.57381680
   0.66666667  0.00000000  0.46616235
   0.66666667  0.00000000  0.57381680
   0.00000000  0.00000000  0.64558644
   0.83333333  0.50000000  0.34056549
   0.16666667  0.50000000  0.35850790
   0.50000000  0.50000000  0.32262308
   0.33333333  0.00000000  0.71735607
   0.33333333  0.00000000  0.34056549
   0.66666667  0.00000000  0.68147126
   0.50000000  0.50000000  0.37645031
   0.83333333  0.50000000  0.60970162
   0.00000000  0.00000000  0.32262308
   0.83333333  0.50000000  0.39439272
   0.16666667  0.50000000  0.30468068
   0.50000000  0.50000000  0.69941366
   0.33333333  0.00000000  0.66352885
   0.66666667  0.00000000  0.35850790
   0.66666667  0.00000000  0.73529848
   0.83333333  0.50000000  0.71735607
   0.33333333  0.00000000  0.62354969
   0.33333333  0.00000000  0.56972246
   0.00000000  0.00000000  0.49795283
   0.16666667  0.50000000  0.53383765
   0.50000000  0.50000000  0.65943451
   0.50000000  0.50000000  0.60560728
   0.66666667  0.00000000  0.37235597
   0.33333333  0.00000000  0.51589524
   0.50000000  0.50000000  0.55178006
   0.83333333  0.50000000  0.51589524
   0.66666667  0.00000000  0.69531932
   0.66666667  0.00000000  0.53383765
   0.83333333  0.50000000  0.56972246
   0.83333333  0.50000000  0.73120414
   0.16666667  0.50000000  0.31852874
   0.00000000  0.00000000  0.71326173
   0.00000000  0.00000000  0.55178006
   0.16666667  0.50000000  0.58766487
   0.50000000  0.50000000  0.33647115
   0.33333333  0.00000000  0.73120414
   0.50000000  0.50000000  0.49795283
   0.66666667  0.00000000  0.74914655
   0.83333333  0.50000000  0.40824079
   0.50000000  0.50000000  0.39029838
   0.00000000  0.00000000  0.39029838
   0.16666667  0.50000000  0.42618320
   0.16666667  0.50000000  0.69531932
   0.00000000  0.00000000  0.65943451
   0.33333333  0.00000000  0.35441356
   0.33333333  0.00000000  0.40824079
   0.50000000  0.50000000  0.44412560
   0.16666667  0.50000000  0.64149210
   0.33333333  0.00000000  0.67737692
   0.66666667  0.00000000  0.48001042
   0.50000000  0.50000000  0.71326173
   0.83333333  0.50000000  0.46206801
   0.16666667  0.50000000  0.37235597
   0.83333333  0.50000000  0.62354969
   0.00000000  0.00000000  0.33647115
   0.00000000  0.00000000  0.44412560
   0.16666667  0.50000000  0.48001042
   0.83333333  0.50000000  0.67737692
   0.66666667  0.00000000  0.64149210
   0.33333333  0.00000000  0.46206801
   0.66666667  0.00000000  0.58766487
   0.83333333  0.50000000  0.35441356
   0.66666667  0.00000000  0.42618320
   0.00000000  0.00000000  0.60560728
   0.66666667  0.00000000  0.66676750
   0.16666667  0.50000000  0.61294028
   0.33333333  0.00000000  0.64882509
   0.50000000  0.50000000  0.63088268
   0.83333333  0.50000000  0.64882509
   0.00000000  0.00000000  0.68470991
   0.16666667  0.50000000  0.66676750
   0.33333333  0.00000000  0.70265232
   0.50000000  0.50000000  0.68470991
   0.00000000  0.00000000  0.63088268
   0.83333333  0.50000000  0.59499787
   0.83333333  0.50000000  0.48734342
   0.50000000  0.50000000  0.57705546
   0.16666667  0.50000000  0.39763137
   0.00000000  0.00000000  0.41557378
   0.83333333  0.50000000  0.37968896
   0.66666667  0.00000000  0.39763137
   0.50000000  0.50000000  0.36174655
   0.33333333  0.00000000  0.37968896
   0.33333333  0.00000000  0.43351619
   0.16666667  0.50000000  0.34380415
   0.83333333  0.50000000  0.32586174
   0.66666667  0.00000000  0.34380415
   0.50000000  0.50000000  0.30791933
   0.33333333  0.00000000  0.32586174
   0.16666667  0.50000000  0.28997692
   0.00000000  0.00000000  0.30791933
   0.00000000  0.00000000  0.36174655
   0.50000000  0.50000000  0.41557378
   0.66666667  0.00000000  0.45145860
   0.83333333  0.50000000  0.43351619
   0.33333333  0.00000000  0.59499787
   0.16666667  0.50000000  0.55911305
   0.00000000  0.00000000  0.57705546
   0.83333333  0.50000000  0.54117064
   0.66666667  0.00000000  0.55911305
   0.50000000  0.50000000  0.52322823
   0.33333333  0.00000000  0.54117064
   0.16666667  0.50000000  0.50528582
   0.00000000  0.00000000  0.52322823
   0.66666667  0.00000000  0.72059473
   0.66666667  0.00000000  0.50528582
   0.50000000  0.50000000  0.46940101
   0.33333333  0.00000000  0.48734342
   0.16666667  0.50000000  0.45145860
   0.00000000  0.00000000  0.46940101
   0.66666667  0.00000000  0.61294028
   0.83333333  0.50000000  0.70265232
 
 position of ions in cartesian coordinates  (Angst):
 -18.32926516  0.00000000 52.04050902
  -9.86548862  0.00000000 28.01012725
  -8.67560506  2.37830226 30.68016967
  -6.07509208  0.00000000 29.34514846
  -4.88520852  2.37830226 32.01519088
 -15.72875217  2.37830226 50.70548781
  -2.28469554  0.00000000 30.68016967
  -1.09481198  2.37830226 33.35021209
 -14.31812275  2.37830226 46.70042418
 -11.27611804  0.00000000 32.01519088
 -10.08623448  2.37830226 34.68523330
  -7.48572150  0.00000000 33.35021209
  -6.29583794  2.37830226 36.02025451
  -6.73732967  2.37830226 49.37046660
 -15.50800631  0.00000000 44.03038176
  -7.92721323  0.00000000 46.70042418
  -2.50544140  2.37830226 37.35527572
 -12.68674747  0.00000000 36.02025451
 -11.49686391  2.37830226 38.69029693
  -8.89635092  0.00000000 37.35527572
  -7.70646736  2.37830226 40.02531814
 -10.52772621  2.37830226 48.03544539
 -11.71760977  0.00000000 45.36540297
  -5.10595438  0.00000000 38.69029693
  -3.91607082  2.37830226 41.36033935
  -9.11709679  2.37830226 44.03038176
 -10.30698035  0.00000000 41.36033935
 -14.09737689  0.00000000 40.02531814
 -12.90749333  2.37830226 42.69536055
  -3.69532496  0.00000000 34.68523330
  -6.51658380  0.00000000 42.69536055
 -16.91863573  0.00000000 48.03544539
   1.72644687  2.37830226 25.34008484
  -7.26497564  2.37830226 26.67510605
  -2.06394967  2.37830226 24.00506363
 -14.53886861  0.00000000 53.37553023
  -4.66446266  0.00000000 25.34008484
  -9.33784265  0.00000000 50.70548781
  -3.47457910  2.37830226 28.01012725
  -5.32670024  2.37830226 45.36540297
  -8.45485920  0.00000000 24.00506363
   0.31581745  2.37830226 29.34514846
  -5.85434622  2.37830226 22.67004242
 -11.93835563  2.37830226 52.04050902
 -13.12823919  0.00000000 49.37046660
  -0.87406611  0.00000000 26.67510605
 -10.74847207  0.00000000 54.71055144
  -8.14795909  2.37830226 53.37553023
 -12.08052077  0.00000000 46.39578107
 -10.66989135  0.00000000 42.39071744
 -13.04965847  0.00000000 37.05063260
 -11.85977491  2.37830226 39.72067502
 -10.89063721  2.37830226 49.06582348
  -9.48000779  2.37830226 45.06075986
  -1.23697712  0.00000000 27.70548414
  -9.25926193  0.00000000 38.38565381
  -8.06937837  2.37830226 41.05569623
  -2.86835240  2.37830226 38.38565381
  -9.70075365  0.00000000 51.73586590
  -5.46886538  0.00000000 39.72067502
  -4.27898182  2.37830226 42.39071744
  -8.51087009  2.37830226 54.40590832
  -6.21725722  2.37830226 23.70042051
 -18.69217616  0.00000000 53.07088711
 -14.46028789  0.00000000 41.05569623
 -13.27040433  2.37830226 43.72573865
  -2.42686068  2.37830226 25.03544172
 -14.90177962  0.00000000 54.40590832
  -6.65874894  2.37830226 37.05063260
 -11.11138307  0.00000000 55.74092953
  -0.04709356  2.37830226 30.37552656
  -3.83749010  2.37830226 29.04050535
 -10.22839962  0.00000000 29.04050535
  -9.03851606  2.37830226 31.71054777
 -16.09166318  2.37830226 51.73586590
 -17.28154674  0.00000000 49.06582348
  -5.02737366  0.00000000 26.37046293
  -6.43800308  0.00000000 30.37552656
  -5.24811952  2.37830226 33.04556897
 -14.68103375  2.37830226 47.73080227
 -13.49115019  0.00000000 50.40084469
  -4.05823596  0.00000000 35.71561139
 -12.30126663  2.37830226 53.07088711
  -1.45772298  2.37830226 34.38059018
  -7.62788664  2.37830226 27.70548414
  -5.68961125  2.37830226 46.39578107
  -8.81777020  0.00000000 25.03544172
 -11.63902905  0.00000000 33.04556897
 -10.44914549  2.37830226 35.71561139
  -7.10024067  2.37830226 50.40084469
  -8.29012423  0.00000000 47.73080227
  -7.84863250  0.00000000 34.38059018
  -6.87949481  0.00000000 43.72573865
   1.36353587  2.37830226 26.37046293
  -2.64760654  0.00000000 31.71054777
 -15.87091731  0.00000000 45.06075986
  -8.95250699  0.00000000 49.61144156
 -13.93278709  2.37830226 45.60637793
 -12.74290353  0.00000000 48.27642035
 -10.14239055  2.37830226 46.94139914
  -6.35199401  2.37830226 48.27642035
 -17.94392950  0.00000000 50.94646277
 -15.34341652  2.37830226 49.61144156
 -14.15353296  0.00000000 52.28148398
 -11.55301997  2.37830226 50.94646277
 -16.53330008  0.00000000 46.94139914
  -4.94136459  2.37830226 44.27135672
  -2.12010574  2.37830226 36.26122947
  -8.73176113  2.37830226 42.93633552
  -8.29026940  2.37830226 29.58612342
 -10.89078239  0.00000000 30.92114463
   0.70115310  2.37830226 28.25110222
  -1.89935988  0.00000000 29.58612342
  -3.08924344  2.37830226 26.91608101
  -5.68975642  0.00000000 28.25110222
  -7.10038584  0.00000000 32.25616584
  -6.87963998  2.37830226 25.58105980
   2.11178253  2.37830226 24.24603859
  -0.48873046  0.00000000 25.58105980
  -1.67861402  2.37830226 22.91101738
  -4.27912700  0.00000000 24.24603859
  -5.46901056  2.37830226 21.57599617
  -8.06952354  0.00000000 22.91101738
  -9.48015296  0.00000000 26.91608101
  -4.49987286  2.37830226 30.92114463
  -3.30998930  0.00000000 33.59118705
  -0.70947632  2.37830226 32.25616584
 -11.33227411  0.00000000 44.27135672
 -12.52215767  2.37830226 41.60131431
 -15.12267065  0.00000000 42.93633552
  -3.53073516  2.37830226 40.26629310
  -6.13124815  0.00000000 41.60131431
  -7.32113171  2.37830226 38.93127189
  -9.92164469  0.00000000 40.26629310
 -11.11152825  2.37830226 37.59625068
 -13.71204123  0.00000000 38.93127189
 -10.36313641  0.00000000 53.61650519
  -4.72061872  0.00000000 37.59625068
  -5.91050228  2.37830226 34.92620826
  -8.51101527  0.00000000 36.26122947
  -9.70089883  2.37830226 33.59118705
 -12.30141181  0.00000000 34.92620826
  -7.54187757  0.00000000 45.60637793
  -7.76262343  2.37830226 52.28148398
 


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


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

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

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


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


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

   base      :      30000. kBytes
   nonl-proj :     139942. kBytes
   fftplans  :      57812. kBytes
   grid      :     101240. kBytes
   one-center:         55. kBytes
   wavefun   :     396294. kBytes
 
     INWAV:  cpu time     38.7997: real time     39.1475
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 63   NGY = 23   NGZ =385
  (NGX  =252   NGY  = 96   NGZ  =***)
  gives a total of 557865 points

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


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


 Maximum index for augmentation-charges           638 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0115: real time      0.0115


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




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


    POTLOK:  cpu time      0.3944: real time      0.3974
    SETDIJ:  cpu time      0.0056: real time      0.0066
     EDDAV:  cpu time     76.3538: real time     77.5627
       DOS:  cpu time      0.0017: real time      0.0024
    CHARGE:  cpu time      2.7762: real time      2.8036
    MIXING:  cpu time      0.0213: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     79.5529: real time     80.7945

 eigenvalue-minimisations  :  6888
 total energy-change (2. order) : 0.2056020E+03  (-0.2519487E+04)
 number of electron     479.9999998 magnetization 
 augmentation part       11.0328978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.001699      0.000000      0.004824 electrons x Angstroem
 Tr[quadrupol]     -8170.405535

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.108625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17909E+02    rms(broyden)= 0.17909E+02
  rms(prec ) = 0.18562E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.64822756
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690199.54052567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1624.67551108
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.05485775
  eigenvalues    EBANDS =     -5731.23579665
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       205.60202648 eV

  energy without entropy =      205.65688423  energy(sigma->0) =      205.62945536


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




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


    POTLOK:  cpu time      0.4058: real time      0.4083
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     89.0493: real time     89.9623
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.5442: real time      2.5633
    MIXING:  cpu time      0.0217: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time     92.0274: real time     92.9623

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) :-0.1534798E+04  (-0.2041992E+04)
 number of electron     479.9999998 magnetization 
 augmentation part        8.4541092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.469271      0.000000      7.010762 electrons x Angstroem
 Tr[quadrupol]     -8185.596556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.226933 eV
 added-field ion interaction       -157.868378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10626E+02    rms(broyden)= 0.10625E+02
  rms(prec ) = 0.19829E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7373
  0.7373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.66154320
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690169.88600878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1606.36720339
  PAW double counting   =     41236.93752717   -41323.60143871
  entropy T*S    EENTRO =        -0.26722690
  eigenvalues    EBANDS =     -7116.44171496
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1329.19579883 eV

  energy without entropy =    -1328.92857193  energy(sigma->0) =    -1329.06218538


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




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


    POTLOK:  cpu time      0.4107: real time      0.4134
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     98.3707: real time     99.2670
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4477: real time      2.4671
    MIXING:  cpu time      0.0204: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time    101.2552: real time    102.1738

 eigenvalue-minimisations  :  9504
 total energy-change (2. order) :-0.1163683E+03  (-0.4210378E+04)
 number of electron     479.9999998 magnetization 
 augmentation part        6.0926863 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           6.232272      0.000000    -17.694687 electrons x Angstroem
 Tr[quadrupol]     -7935.122370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -7.815847 eV
 added-field ion interaction        398.449070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96954E+01    rms(broyden)= 0.96953E+01
  rms(prec ) = 0.19920E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5249
  0.7745  0.2752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       617.39007627
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688139.62062652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1590.97237273
  PAW double counting   =     40669.79436431   -40756.32344830
  entropy T*S    EENTRO =        -0.14239125
  eigenvalues    EBANDS =     -9797.66879349
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1445.56412947 eV

  energy without entropy =    -1445.42173823  energy(sigma->0) =    -1445.49293385


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




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


    POTLOK:  cpu time      0.4162: real time      0.4189
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     77.7312: real time     78.4033
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4707: real time      2.4895
    MIXING:  cpu time      0.0207: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time     80.6450: real time     81.3389

 eigenvalue-minimisations  :  7124
 total energy-change (2. order) : 0.8746841E+03  (-0.2923058E+04)
 number of electron     479.9999998 magnetization 
 augmentation part       11.9920139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.669746      0.000000      4.740748 electrons x Angstroem
 Tr[quadrupol]     -7674.926145

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.561027 eV
 added-field ion interaction       -106.752187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69263E+01    rms(broyden)= 0.69262E+01
  rms(prec ) = 0.75373E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4240
  0.6213  0.4524  0.1984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.44363914
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -686614.27786366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1575.35824709
  PAW double counting   =     39638.55099314   -39723.63603016
  entropy T*S    EENTRO =        -0.11452979
  eigenvalues    EBANDS =     -9936.23881980
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -570.88004728 eV

  energy without entropy =     -570.76551749  energy(sigma->0) =     -570.82278238


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




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


    POTLOK:  cpu time      0.4180: real time      0.4209
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     93.1600: real time     93.9669
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      2.4763: real time      2.4952
    MIXING:  cpu time      0.0217: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     96.0810: real time     96.9098

 eigenvalue-minimisations  :  8896
 total energy-change (2. order) :-0.6507439E+03  (-0.6830942E+03)
 number of electron     480.0000000 magnetization 
 augmentation part       18.1817096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.043121      0.000000      5.800836 electrons x Angstroem
 Tr[quadrupol]     -7736.274924

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.839985 eV
 added-field ion interaction       -130.623260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10386E+02    rms(broyden)= 0.10386E+02
  rms(prec ) = 0.11994E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4005
  0.5253  0.5253  0.2757  0.2757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        95.29360841
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687173.39326617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1590.33486684
  PAW double counting   =     40249.05394385   -40336.30608321
  entropy T*S    EENTRO =        -0.20666439
  eigenvalues    EBANDS =    -10016.43462095
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1221.62389887 eV

  energy without entropy =    -1221.41723448  energy(sigma->0) =    -1221.52056668


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




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


    POTLOK:  cpu time      0.4185: real time      0.4212
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     80.9218: real time     81.7435
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5709: real time      2.5904
    MIXING:  cpu time      0.0208: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time     83.9366: real time     84.7809

 eigenvalue-minimisations  :  7328
 total energy-change (2. order) : 0.1199442E+02  (-0.5677656E+02)
 number of electron     479.9999999 magnetization 
 augmentation part       17.8082705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.929747      0.000000      8.318146 electrons x Angstroem
 Tr[quadrupol]     -7746.412763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.727203 eV
 added-field ion interaction       -187.308063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10238E+02    rms(broyden)= 0.10238E+02
  rms(prec ) = 0.12875E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3553
  0.5066  0.5066  0.3101  0.3101  0.1432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.72158735
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687461.76451847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1606.09580849
  PAW double counting   =     39912.96330713   -40003.12447570
  entropy T*S    EENTRO =        -0.33269687
  eigenvalues    EBANDS =     -9671.22280727
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1209.62947857 eV

  energy without entropy =    -1209.29678170  energy(sigma->0) =    -1209.46313013


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




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


    POTLOK:  cpu time      0.4163: real time      0.4189
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     88.6250: real time     89.4014
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      2.5742: real time      2.5938
    MIXING:  cpu time      0.0223: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time     91.6489: real time     92.4477

 eigenvalue-minimisations  :  8352
 total energy-change (2. order) :-0.1574583E+02  (-0.7065272E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       17.6041136 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.387572      0.000000      9.618004 electrons x Angstroem
 Tr[quadrupol]     -7743.254571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.309193 eV
 added-field ion interaction       -216.578275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10043E+02    rms(broyden)= 0.10043E+02
  rms(prec ) = 0.13519E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3274
  0.5100  0.5100  0.3504  0.3504  0.1454  0.0982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         7.86938535
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687495.10658543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.05097141
  PAW double counting   =     39795.29834267   -39886.10262506
  entropy T*S    EENTRO =        -0.43889567
  eigenvalues    EBANDS =     -9625.98022208
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1225.37531205 eV

  energy without entropy =    -1224.93641638  energy(sigma->0) =    -1225.15586421


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




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


    POTLOK:  cpu time      0.4163: real time      0.4193
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     80.1210: real time     80.8178
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.5744: real time      2.5942
    MIXING:  cpu time      0.0227: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     83.1409: real time     83.8607

 eigenvalue-minimisations  :  7400
 total energy-change (2. order) :-0.1001539E+02  (-0.4938472E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       17.4710748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.591104      0.000000     10.195875 electrons x Angstroem
 Tr[quadrupol]     -7741.060092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.595012 eV
 added-field ion interaction       -229.590785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98934E+01    rms(broyden)= 0.98934E+01
  rms(prec ) = 0.13565E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2816
  0.5098  0.5098  0.3485  0.3485  0.1398  0.0957  0.0192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -5.42894366
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687493.72754212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.37417546
  PAW double counting   =     39727.86758420   -39818.79549431
  entropy T*S    EENTRO =        -0.42697326
  eigenvalues    EBANDS =     -9624.28782339
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1235.39070032 eV

  energy without entropy =    -1234.96372706  energy(sigma->0) =    -1235.17721369


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




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


    POTLOK:  cpu time      0.4182: real time      0.4212
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     84.7812: real time     85.6899
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.5136: real time      2.5332
    MIXING:  cpu time      0.0233: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time     87.7443: real time     88.6758

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.3249238E+01  (-0.2481004E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       17.5378650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.515800      0.000000      9.982070 electrons x Angstroem
 Tr[quadrupol]     -7742.194727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.487319 eV
 added-field ion interaction       -224.776309 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99357E+01    rms(broyden)= 0.99357E+01
  rms(prec ) = 0.13526E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2830
  0.5186  0.5186  0.3766  0.3766  0.1226  0.1517  0.1140  0.0851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.50677433
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687498.12637738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.36729615
  PAW double counting   =     39754.45849869   -39845.36762787
  entropy T*S    EENTRO =        -0.44412499
  eigenvalues    EBANDS =     -9621.55666940
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1232.14146236 eV

  energy without entropy =    -1231.69733737  energy(sigma->0) =    -1231.91939987


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




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


    POTLOK:  cpu time      0.4165: real time      0.4194
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     82.5992: real time     83.3613
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.5334: real time      2.5586
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     85.5796: real time     86.3701

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) :-0.2368938E+01  (-0.2021497E+01)
 number of electron     480.0000001 magnetization 
 augmentation part       17.5247447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.458120      0.000000      9.818305 electrons x Angstroem
 Tr[quadrupol]     -7743.919443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.406375 eV
 added-field ion interaction       -221.088650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10127E+02    rms(broyden)= 0.10127E+02
  rms(prec ) = 0.13857E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2740
  0.5181  0.5181  0.3846  0.3846  0.2012  0.1342  0.1342  0.1101  0.0808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.26182895
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687509.61050746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.82503961
  PAW double counting   =     39794.75725559   -39885.76539803
  entropy T*S    EENTRO =        -0.31143542
  eigenvalues    EBANDS =     -9616.70150005
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1234.51040005 eV

  energy without entropy =    -1234.19896462  energy(sigma->0) =    -1234.35468233


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




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


    POTLOK:  cpu time      0.4180: real time      0.4209
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     72.7483: real time     73.4261
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.5264: real time      2.5468
    MIXING:  cpu time      0.0240: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     75.7241: real time     76.4256

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.2116076E+01  (-0.2698040E+00)
 number of electron     480.0000001 magnetization 
 augmentation part       17.5107994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.444624      0.000000      9.779988 electrons x Angstroem
 Tr[quadrupol]     -7744.509814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.387629 eV
 added-field ion interaction       -220.225832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10056E+02    rms(broyden)= 0.10056E+02
  rms(prec ) = 0.13744E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2494
  0.5187  0.5187  0.3852  0.3852  0.1584  0.1351  0.1351  0.1150  0.0818  0.0609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         4.14339207
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687514.06595307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.91601311
  PAW double counting   =     39797.65413662   -39888.69558715
  entropy T*S    EENTRO =        -0.32077126
  eigenvalues    EBANDS =     -9611.05987128
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1232.39432419 eV

  energy without entropy =    -1232.07355293  energy(sigma->0) =    -1232.23393856


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




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


    POTLOK:  cpu time      0.4145: real time      0.4170
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     78.9182: real time     79.6466
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.5286: real time      2.5535
    MIXING:  cpu time      0.0239: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     81.8905: real time     82.6467

 eigenvalue-minimisations  :  7224
 total energy-change (2. order) :-0.2076881E+01  (-0.2572129E-01)
 number of electron     480.0000001 magnetization 
 augmentation part       17.5307050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.464932      0.000000      9.837647 electrons x Angstroem
 Tr[quadrupol]     -7744.224746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.415865 eV
 added-field ion interaction       -221.524194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10102E+02    rms(broyden)= 0.10102E+02
  rms(prec ) = 0.13779E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2527
  0.5194  0.5194  0.3887  0.3887  0.2097  0.2097  0.1520  0.1520  0.1024  0.0845
  0.0531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         2.81679417
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687512.68439439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.89958561
  PAW double counting   =     39790.98384130   -39882.02396989
  entropy T*S    EENTRO =        -0.22880713
  eigenvalues    EBANDS =     -9613.26857121
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1234.47120478 eV

  energy without entropy =    -1234.24239765  energy(sigma->0) =    -1234.35680121


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




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


    POTLOK:  cpu time      0.4141: real time      0.4173
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     85.1213: real time     86.1427
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.5507: real time      2.5705
    MIXING:  cpu time      0.0245: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     88.1184: real time     89.1629

 eigenvalue-minimisations  :  7824
 total energy-change (2. order) :-0.1843757E+01  (-0.7573174E-01)
 number of electron     480.0000001 magnetization 
 augmentation part       17.5059114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.495212      0.000000      9.923618 electrons x Angstroem
 Tr[quadrupol]     -7743.742711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.458274 eV
 added-field ion interaction       -223.460086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10094E+02    rms(broyden)= 0.10094E+02
  rms(prec ) = 0.13781E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2278
  0.5191  0.5191  0.3873  0.3873  0.1534  0.1534  0.1493  0.1493  0.1042  0.0844
  0.0754  0.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.83849296
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687510.17528879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.84208045
  PAW double counting   =     39779.92600347   -39870.96299913
  entropy T*S    EENTRO =        -0.23715314
  eigenvalues    EBANDS =     -9615.58041406
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1236.31496149 eV

  energy without entropy =    -1236.07780835  energy(sigma->0) =    -1236.19638492


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




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


    POTLOK:  cpu time      0.4103: real time      0.4188
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     75.9734: real time     76.6710
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.5692: real time      2.5892
    MIXING:  cpu time      0.0247: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time     78.9839: real time     79.7102

 eigenvalue-minimisations  :  6840
 total energy-change (2. order) :-0.8873299E+00  (-0.8218580E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       17.5138203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.507988      0.000000      9.959891 electrons x Angstroem
 Tr[quadrupol]     -7743.502479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.476278 eV
 added-field ion interaction       -224.276893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10092E+02    rms(broyden)= 0.10092E+02
  rms(prec ) = 0.13784E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2436
  0.5194  0.5194  0.3326  0.3787  0.3787  0.2228  0.2228  0.1522  0.1522  0.0987
  0.0883  0.0569  0.0444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00368242
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687508.76096344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.81047224
  PAW double counting   =     39776.36654594   -39867.39929661
  entropy T*S    EENTRO =        -0.23533363
  eigenvalues    EBANDS =     -9617.02171509
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1237.20229141 eV

  energy without entropy =    -1236.96695778  energy(sigma->0) =    -1237.08462459


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




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


    POTLOK:  cpu time      0.4144: real time      0.4172
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     76.7311: real time     77.4455
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.5505: real time      2.5701
    MIXING:  cpu time      0.0245: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     79.7265: real time     80.4635

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) : 0.8526957E+01  (-0.2997802E+00)
 number of electron     480.0000001 magnetization 
 augmentation part       17.5742225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.326091      0.000000      9.443447 electrons x Angstroem
 Tr[quadrupol]     -7747.463734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.226134 eV
 added-field ion interaction       -212.647602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10181E+02    rms(broyden)= 0.10181E+02
  rms(prec ) = 0.13849E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2870
  0.4989  0.4989  0.5270  0.5270  0.4170  0.4170  0.2578  0.2578  0.1743  0.1408
  0.0945  0.0945  0.0646  0.0487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.88311671
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687533.51531155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1610.47736919
  PAW double counting   =     39828.38917120   -39919.50354183
  entropy T*S    EENTRO =        -0.14422028
  eigenvalues    EBANDS =     -9596.29623444
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1228.67533423 eV

  energy without entropy =    -1228.53111396  energy(sigma->0) =    -1228.60322410


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




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


    POTLOK:  cpu time      0.4071: real time      0.4166
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     80.7165: real time     81.5064
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.5040: real time      2.5234
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     83.6592: real time     84.4782

 eigenvalue-minimisations  :  7280
 total energy-change (2. order) :-0.3194070E+02  (-0.1927250E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       17.7814679 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.708695      0.000000     10.529740 electrons x Angstroem
 Tr[quadrupol]     -7741.228726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.767742 eV
 added-field ion interaction       -237.108753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10282E+02    rms(broyden)= 0.10282E+02
  rms(prec ) = 0.13968E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3011
  0.6352  0.6352  0.5258  0.5258  0.4467  0.4467  0.2875  0.2875  0.1585  0.1585
  0.1075  0.0939  0.0939  0.0652  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -13.11964174
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687499.32060482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.91466960
  PAW double counting   =     39728.00001173   -39819.07074057
  entropy T*S    EENTRO =        -0.13974526
  eigenvalues    EBANDS =     -9636.91429845
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1260.61603274 eV

  energy without entropy =    -1260.47628748  energy(sigma->0) =    -1260.54616011


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




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


    POTLOK:  cpu time      0.4132: real time      0.4156
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     73.3167: real time     73.9490
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4847: real time      2.5038
    MIXING:  cpu time      0.0254: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time     76.2463: real time     76.9003

 eigenvalue-minimisations  :  6560
 total energy-change (2. order) :-0.7785341E+01  (-0.8151500E-01)
 number of electron     480.0000001 magnetization 
 augmentation part       17.7036594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.857996      0.000000     10.953635 electrons x Angstroem
 Tr[quadrupol]     -7738.644451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.995069 eV
 added-field ion interaction       -246.654029 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10159E+02    rms(broyden)= 0.10159E+02
  rms(prec ) = 0.13868E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2960
  0.6916  0.6916  0.5252  0.5252  0.4563  0.4563  0.2991  0.2991  0.1620  0.1620
  0.1114  0.0957  0.0957  0.0657  0.0485  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -22.89224444
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687486.83311044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.71470017
  PAW double counting   =     39686.97674063   -39778.04311315
  entropy T*S    EENTRO =        -0.17192970
  eigenvalues    EBANDS =     -9647.18673350
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1268.40137366 eV

  energy without entropy =    -1268.22944396  energy(sigma->0) =    -1268.31540881


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




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


    POTLOK:  cpu time      0.4129: real time      0.4155
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     72.3927: real time     73.0231
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4916: real time      2.5106
    MIXING:  cpu time      0.0275: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time     75.3313: real time     75.9836

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) : 0.1247038E+02  (-0.7673698E-01)
 number of electron     480.0000001 magnetization 
 augmentation part       17.7293256 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.629177      0.000000     10.303971 electrons x Angstroem
 Tr[quadrupol]     -7742.654600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.650327 eV
 added-field ion interaction       -232.024879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10250E+02    rms(broyden)= 0.10250E+02
  rms(prec ) = 0.13948E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3151
  0.8182  0.8182  0.4773  0.4773  0.5230  0.5230  0.3362  0.3362  0.1756  0.1756
  0.1729  0.1444  0.0943  0.0943  0.0762  0.0647  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -7.91835258
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687506.47728374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1610.02841559
  PAW double counting   =     39750.09181455   -39841.18126030
  entropy T*S    EENTRO =        -0.11614674
  eigenvalues    EBANDS =     -9630.39250017
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1255.93099663 eV

  energy without entropy =    -1255.81484989  energy(sigma->0) =    -1255.87292326


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




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


    POTLOK:  cpu time      0.4095: real time      0.4142
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     71.5588: real time     72.1765
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.4880: real time      2.5067
    MIXING:  cpu time      0.0267: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time     74.4897: real time     75.1313

 eigenvalue-minimisations  :  6424
 total energy-change (2. order) :-0.2089247E+01  (-0.5310239E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       17.7315759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.668831      0.000000     10.416557 electrons x Angstroem
 Tr[quadrupol]     -7742.004102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.708561 eV
 added-field ion interaction       -234.560085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10246E+02    rms(broyden)= 0.10246E+02
  rms(prec ) = 0.13946E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3526
  1.0089  1.0089  0.5381  0.5381  0.5247  0.5247  0.4102  0.4102  0.2603  0.2603
  0.1918  0.1474  0.1474  0.0943  0.0943  0.0729  0.0644  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -10.51179244
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687503.62722213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1610.00168780
  PAW double counting   =     39739.25753422   -39830.34657185
  entropy T*S    EENTRO =        -0.11700056
  eigenvalues    EBANDS =     -9632.71119495
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1258.02024314 eV

  energy without entropy =    -1257.90324258  energy(sigma->0) =    -1257.96174286


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




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


    POTLOK:  cpu time      0.4124: real time      0.4150
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     74.8436: real time     75.5598
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.5035: real time      2.5226
    MIXING:  cpu time      0.0295: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time     77.7948: real time     78.5329

 eigenvalue-minimisations  :  6656
 total energy-change (2. order) :-0.1698088E+02  (-0.7443659E-01)
 number of electron     480.0000001 magnetization 
 augmentation part       17.7117827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -4.044394      0.000000     11.482857 electrons x Angstroem
 Tr[quadrupol]     -7735.842441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -3.291472 eV
 added-field ion interaction       -258.571044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10142E+02    rms(broyden)= 0.10142E+02
  rms(prec ) = 0.13867E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4035
  1.2406  1.2406  0.7025  0.7025  0.5393  0.5393  0.4841  0.4841  0.3078  0.3078
  0.2167  0.2167  0.1545  0.1545  0.0943  0.0943  0.0730  0.0645  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -35.10566294
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687479.19312109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.96961688
  PAW double counting   =     39634.07598442   -39725.21498772
  entropy T*S    EENTRO =        -0.07526603
  eigenvalues    EBANDS =     -9649.49200539
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1275.00112512 eV

  energy without entropy =    -1274.92585909  energy(sigma->0) =    -1274.96349210


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




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


    POTLOK:  cpu time      0.4139: real time      0.4163
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     74.6917: real time     75.3598
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.5897: real time      2.6092
    MIXING:  cpu time      0.0505: real time      0.0508
    --------------------------------------------
      LOOP:  cpu time     77.7530: real time     78.4434

 eigenvalue-minimisations  :  6728
 total energy-change (2. order) :-0.1086497E+03  (-0.1309702E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       16.1781114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -5.679093      0.000000     16.124099 electrons x Angstroem
 Tr[quadrupol]     -7711.504611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -6.489947 eV
 added-field ion interaction       -363.082554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10388E+02    rms(broyden)= 0.10388E+02
  rms(prec ) = 0.15496E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  1.3183  1.3183  0.7435  0.7435  0.5914  0.5914  0.4788  0.4788  0.3023  0.3023
  0.2223  0.2223  0.1526  0.1526  0.1378  0.0943  0.0943  0.0730  0.0645  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -142.81564812
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687424.76023075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1612.37745526
  PAW double counting   =     39210.19096599   -39301.88715315
  entropy T*S    EENTRO =        -0.50905554
  eigenvalues    EBANDS =     -9706.28145832
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1383.65080787 eV

  energy without entropy =    -1383.14175233  energy(sigma->0) =    -1383.39628010


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




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


    POTLOK:  cpu time      0.4157: real time      0.4183
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     86.2151: real time     86.9591
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.6467: real time      2.6675
    MIXING:  cpu time      0.0274: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time     89.3098: real time     90.0775

 eigenvalue-minimisations  :  8080
 total energy-change (2. order) :-0.1495194E+02  (-0.6579624E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       15.4854815 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -6.226551      0.000000     17.678443 electrons x Angstroem
 Tr[quadrupol]     -7682.373563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -7.801503 eV
 added-field ion interaction       -398.083294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96342E+01    rms(broyden)= 0.96342E+01
  rms(prec ) = 0.14708E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4005
  1.3474  1.3474  0.7718  0.7718  0.6145  0.6145  0.4790  0.4790  0.3041  0.3041
  0.2227  0.2227  0.1460  0.1460  0.1318  0.1318  0.0943  0.0943  0.0730  0.0645
  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -179.12794423
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687299.60175277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1612.44393873
  PAW double counting   =     38948.90577465   -39040.69994058
  entropy T*S    EENTRO =        -0.53552443
  eigenvalues    EBANDS =     -9810.02161374
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1398.60274561 eV

  energy without entropy =    -1398.06722117  energy(sigma->0) =    -1398.33498339


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




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


    POTLOK:  cpu time      0.4136: real time      0.4163
    SETDIJ:  cpu time      0.0229: real time      0.0230
     EDDAV:  cpu time     92.9106: real time     93.7258
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.6593: real time      2.6807
    MIXING:  cpu time      0.0275: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time     96.0356: real time     96.8754

 eigenvalue-minimisations  :  8936
 total energy-change (2. order) :-0.3429978E+02  (-0.4647135E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.9403988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -6.224001      0.000000     17.671204 electrons x Angstroem
 Tr[quadrupol]     -7688.368004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -7.795115 eV
 added-field ion interaction       -397.920276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99620E+01    rms(broyden)= 0.99620E+01
  rms(prec ) = 0.15582E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3938
  1.3676  1.3676  0.8107  0.8107  0.5880  0.5880  0.5019  0.5019  0.3129  0.3129
  0.2169  0.2169  0.1235  0.1235  0.1546  0.1546  0.1365  0.0943  0.0943  0.0730
  0.0645  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -178.95853736
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687328.61670781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1612.49142603
  PAW double counting   =     38989.09494231   -39080.90368826
  entropy T*S    EENTRO =        -0.37405104
  eigenvalues    EBANDS =     -9815.67022553
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1432.90252490 eV

  energy without entropy =    -1432.52847386  energy(sigma->0) =    -1432.71549938


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




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


    POTLOK:  cpu time      0.4107: real time      0.4135
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     93.4955: real time     94.5987
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      2.4566: real time      2.4756
    MIXING:  cpu time      0.0283: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time     96.3975: real time     97.5228

 eigenvalue-minimisations  :  8832
 total energy-change (2. order) :-0.1454122E+04  (-0.2655645E+03)
 number of electron     480.0000000 magnetization 
 augmentation part       12.6119899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -9.718756      0.000000     27.593523 electrons x Angstroem
 Tr[quadrupol]     -7700.023636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -19.006606 eV
 added-field ion interaction       -621.351123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13956E+02    rms(broyden)= 0.13956E+02
  rms(prec ) = 0.27195E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3822
  1.3681  1.3681  0.8044  0.8044  0.6353  0.6353  0.4815  0.4815  0.3038  0.3038
  0.2169  0.2169  0.1260  0.1260  0.1485  0.1485  0.1231  0.1231  0.0943  0.0943
  0.0730  0.0645  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -413.60087580
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687430.96956173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1616.95511621
  PAW double counting   =     38681.35352853   -38773.99951791
  entropy T*S    EENTRO =        -0.19305262
  eigenvalues    EBANDS =    -10936.60468670
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2887.02473326 eV

  energy without entropy =    -2886.83168064  energy(sigma->0) =    -2886.92820695


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




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


    POTLOK:  cpu time      0.4117: real time      0.4142
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time    102.6568: real time    103.5433
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.5031: real time      2.5225
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time    105.6068: real time    106.5154

 eigenvalue-minimisations  : 10076
 total energy-change (2. order) :-0.3078259E+03  (-0.2227255E+03)
 number of electron     480.0000000 magnetization 
 augmentation part       10.5419063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -9.678113      0.000000     27.478130 electrons x Angstroem
 Tr[quadrupol]     -7698.907227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -18.847971 eV
 added-field ion interaction       -618.752694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13893E+02    rms(broyden)= 0.13893E+02
  rms(prec ) = 0.28728E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3672
  1.3662  1.3662  0.8044  0.8044  0.6492  0.6492  0.4787  0.4787  0.2999  0.2999
  0.2170  0.2170  0.1319  0.1319  0.1494  0.1494  0.1191  0.1191  0.0943  0.0943
  0.0730  0.0645  0.0488  0.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -410.84381105
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687423.89626085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1616.86742216
  PAW double counting   =     38678.33223644   -38770.97413900
  entropy T*S    EENTRO =        -0.16266727
  eigenvalues    EBANDS =    -11254.20777940
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3194.85068221 eV

  energy without entropy =    -3194.68801494  energy(sigma->0) =    -3194.76934858


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




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


    POTLOK:  cpu time      0.4117: real time      0.4144
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time    103.0514: real time    103.9650
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.4538: real time      2.4770
    MIXING:  cpu time      0.0291: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time    105.9537: real time    106.8937

 eigenvalue-minimisations  :  9960
 total energy-change (2. order) :-0.6482963E+03  (-0.2200092E+03)
 number of electron     479.9999999 magnetization 
 augmentation part        8.8971848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -9.979879      0.000000     28.334905 electrons x Angstroem
 Tr[quadrupol]     -7713.770721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -20.041665 eV
 added-field ion interaction       -638.045572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14518E+02    rms(broyden)= 0.14518E+02
  rms(prec ) = 0.32122E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3531
  1.3637  1.3637  0.8006  0.8006  0.6585  0.6585  0.4767  0.4767  0.2998  0.2998
  0.2157  0.2157  0.1313  0.1313  0.1505  0.1505  0.1143  0.1143  0.0942  0.0942
  0.0730  0.0645  0.0488  0.0117  0.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -431.33038310
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687472.05283476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1616.04170646
  PAW double counting   =     38778.79691244   -38871.32897441
  entropy T*S    EENTRO =        -0.07807114
  eigenvalues    EBANDS =    -11833.22969758
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3843.14702534 eV

  energy without entropy =    -3843.06895419  energy(sigma->0) =    -3843.10798977


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




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


    POTLOK:  cpu time      0.4078: real time      0.4102
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time    102.4908: real time    103.3834
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.4489: real time      2.4675
    MIXING:  cpu time      0.0292: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time    105.3822: real time    106.2960

 eigenvalue-minimisations  :  9976
 total energy-change (2. order) :-0.5896822E+03  (-0.1967802E+03)
 number of electron     479.9999999 magnetization 
 augmentation part        7.2376119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.271644      0.000000     29.163286 electrons x Angstroem
 Tr[quadrupol]     -7724.713562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -21.230644 eV
 added-field ion interaction       -656.699048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15185E+02    rms(broyden)= 0.15185E+02
  rms(prec ) = 0.35358E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3404
  1.3636  1.3636  0.8007  0.8007  0.6602  0.6602  0.4762  0.4762  0.2998  0.2998
  0.2158  0.2158  0.1290  0.1290  0.1504  0.1504  0.1119  0.1119  0.0941  0.0941
  0.0730  0.0645  0.0488  0.0156  0.0156  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -451.17283911
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687498.37942732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.22842919
  PAW double counting   =     38816.51691796   -38908.88025905
  entropy T*S    EENTRO =        -0.09594429
  eigenvalues    EBANDS =    -12376.08038766
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4432.82919351 eV

  energy without entropy =    -4432.73324922  energy(sigma->0) =    -4432.78122136


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




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


    POTLOK:  cpu time      0.4088: real time      0.4138
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time    104.3584: real time    105.2609
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4902: real time      2.5088
    MIXING:  cpu time      0.0297: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time    107.2923: real time    108.2186

 eigenvalue-minimisations  : 10224
 total energy-change (2. order) :-0.4583463E+03  (-0.1127684E+03)
 number of electron     479.9999999 magnetization 
 augmentation part        5.9546653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.540717      0.000000     29.927237 electrons x Angstroem
 Tr[quadrupol]     -7730.079815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -22.357514 eV
 added-field ion interaction       -673.901712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16121E+02    rms(broyden)= 0.16121E+02
  rms(prec ) = 0.38916E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3285
  1.3637  1.3637  0.8007  0.8007  0.6601  0.6601  0.4762  0.4762  0.2999  0.2999
  0.2159  0.2159  0.1504  0.1504  0.1287  0.1287  0.1114  0.1114  0.0941  0.0941
  0.0730  0.0645  0.0488  0.0162  0.0162  0.0162  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -469.50237281
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687506.53908900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1614.82570548
  PAW double counting   =     38839.14794222   -38931.47812155
  entropy T*S    EENTRO =        -0.06665475
  eigenvalues    EBANDS =    -12807.59725492
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4891.17552857 eV

  energy without entropy =    -4891.10887381  energy(sigma->0) =    -4891.14220119


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




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


    POTLOK:  cpu time      0.4112: real time      0.4149
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time    109.5776: real time    110.5487
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4515: real time      2.4701
    MIXING:  cpu time      0.0304: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time    112.4766: real time    113.4702

 eigenvalue-minimisations  : 10784
 total energy-change (2. order) :-0.1011747E+03  (-0.5157443E+02)
 number of electron     479.9999999 magnetization 
 augmentation part        5.6572886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.548520      0.000000     29.949393 electrons x Angstroem
 Tr[quadrupol]     -7732.442098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -22.390630 eV
 added-field ion interaction       -674.400617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16636E+02    rms(broyden)= 0.16636E+02
  rms(prec ) = 0.40542E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3201
  1.3633  1.3633  0.8003  0.8003  0.6593  0.6593  0.4762  0.4762  0.2999  0.2999
  0.2160  0.2160  0.1505  0.1505  0.1281  0.1281  0.1151  0.1047  0.0941  0.0941
  0.0730  0.0645  0.0389  0.0389  0.0284  0.0284  0.0488  0.0475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -470.03439349
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687514.94099411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1614.74079251
  PAW double counting   =     38863.30980237   -38955.60319606
  entropy T*S    EENTRO =        -0.18173011
  eigenvalues    EBANDS =    -12899.67485983
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4992.35026196 eV

  energy without entropy =    -4992.16853185  energy(sigma->0) =    -4992.25939690


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




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


    POTLOK:  cpu time      0.4105: real time      0.4131
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time    108.3838: real time    109.3805
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4691: real time      2.4881
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time    111.3017: real time    112.3201

 eigenvalue-minimisations  : 10616
 total energy-change (2. order) :-0.1035570E+03  (-0.1668057E+02)
 number of electron     479.9999999 magnetization 
 augmentation part        5.5690064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.622411      0.000000     30.159184 electrons x Angstroem
 Tr[quadrupol]     -7732.585932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -22.705414 eV
 added-field ion interaction       -679.124678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17065E+02    rms(broyden)= 0.17065E+02
  rms(prec ) = 0.41902E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3111
  1.3621  1.3621  0.7970  0.7970  0.6624  0.6624  0.4742  0.4742  0.2998  0.2998
  0.2163  0.2163  0.1314  0.1314  0.1501  0.1501  0.1178  0.1028  0.0941  0.0941
  0.0418  0.0730  0.0645  0.0408  0.0408  0.0488  0.0327  0.0327  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -475.07323815
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687510.84926380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1614.74196768
  PAW double counting   =     38852.60378879   -38944.89524757
  entropy T*S    EENTRO =        -0.20965863
  eigenvalues    EBANDS =    -13002.25997664
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5095.90731157 eV

  energy without entropy =    -5095.69765294  energy(sigma->0) =    -5095.80248225


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




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


    POTLOK:  cpu time      0.4099: real time      0.4137
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time    106.7875: real time    107.7753
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4808: real time      2.5003
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time    109.7161: real time    110.7274

 eigenvalue-minimisations  : 10496
 total energy-change (2. order) : 0.9768524E+02  (-0.5229183E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.5531188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.517164      0.000000     29.860365 electrons x Angstroem
 Tr[quadrupol]     -7732.891152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -22.257710 eV
 added-field ion interaction       -672.395880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16959E+02    rms(broyden)= 0.16959E+02
  rms(prec ) = 0.41600E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3044
  1.3620  1.3620  0.7975  0.7975  0.6669  0.6669  0.4736  0.4736  0.2999  0.2999
  0.2162  0.2162  0.1359  0.1359  0.1501  0.1501  0.1230  0.0600  0.0600  0.0943
  0.0943  0.0935  0.0730  0.0645  0.0438  0.0438  0.0488  0.0396  0.0396  0.0505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -467.89673631
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687510.55065772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1614.57766391
  PAW double counting   =     38853.78158368   -38946.06136384
  entropy T*S    EENTRO =        -0.37821998
  eigenvalues    EBANDS =    -12911.72865727
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4998.22207078 eV

  energy without entropy =    -4997.84385080  energy(sigma->0) =    -4998.03296079


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




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


    POTLOK:  cpu time      0.4101: real time      0.4127
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     86.9791: real time     87.8379
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5002: real time      2.5193
    MIXING:  cpu time      0.0332: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time     89.9280: real time     90.8087

 eigenvalue-minimisations  :  8040
 total energy-change (2. order) :-0.3333588E+03  (-0.1073575E+02)
 number of electron     479.9999999 magnetization 
 augmentation part        5.5270225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.823987      0.000000     30.731498 electrons x Angstroem
 Tr[quadrupol]     -7732.982965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -23.575327 eV
 added-field ion interaction       -692.012056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17966E+02    rms(broyden)= 0.17966E+02
  rms(prec ) = 0.44168E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2951
  1.3620  1.3620  0.7971  0.7971  0.6671  0.6671  0.4734  0.4734  0.3000  0.3000
  0.2165  0.2165  0.1363  0.1363  0.1502  0.1502  0.1233  0.0623  0.0623  0.0943
  0.0943  0.0933  0.0730  0.0645  0.0454  0.0454  0.0488  0.0387  0.0387  0.0502
  0.0094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -488.83052968
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687484.90499919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1614.70095359
  PAW double counting   =     38777.41955388   -38869.72198017
  entropy T*S    EENTRO =        -0.27614351
  eigenvalues    EBANDS =    -13250.00207446
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5331.58090280 eV

  energy without entropy =    -5331.30475928  energy(sigma->0) =    -5331.44283104


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




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


    POTLOK:  cpu time      0.4085: real time      0.4114
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time    105.4059: real time    106.3879
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.4786: real time      2.5078
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time    108.3320: real time    109.3464

 eigenvalue-minimisations  : 10328
 total energy-change (2. order) :-0.2927315E+02  (-0.1725739E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.5163131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.854220      0.000000     30.817336 electrons x Angstroem
 Tr[quadrupol]     -7732.290742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -23.707209 eV
 added-field ion interaction       -693.944950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18072E+02    rms(broyden)= 0.18072E+02
  rms(prec ) = 0.44449E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2908
  1.3612  1.3612  0.7959  0.7959  0.6699  0.6699  0.4721  0.4721  0.2989  0.2989
  0.2159  0.2159  0.1408  0.1408  0.1515  0.1515  0.1307  0.0677  0.0704  0.0704
  0.0944  0.0944  0.0877  0.0730  0.0645  0.0569  0.0569  0.0488  0.0400  0.0400
  0.0486  0.0486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -490.89530606
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687489.53986095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1614.97999101
  PAW double counting   =     38795.51773919   -38887.83563250
  entropy T*S    EENTRO =        -0.25634198
  eigenvalues    EBANDS =    -13272.85895800
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5360.85405253 eV

  energy without entropy =    -5360.59771055  energy(sigma->0) =    -5360.72588154


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




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


    POTLOK:  cpu time      0.4091: real time      0.4117
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     94.3382: real time     95.2087
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.5106: real time      2.5296
    MIXING:  cpu time      0.0348: real time      0.0351
    --------------------------------------------
      LOOP:  cpu time     97.2982: real time     98.1906

 eigenvalue-minimisations  :  8980
 total energy-change (2. order) : 0.1443067E+03  (-0.2093728E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.4393886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.733535      0.000000     30.474689 electrons x Angstroem
 Tr[quadrupol]     -7731.602353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -23.182956 eV
 added-field ion interaction       -686.229221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17792E+02    rms(broyden)= 0.17792E+02
  rms(prec ) = 0.43714E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2826
  1.3612  1.3612  0.7960  0.7960  0.6699  0.6699  0.4721  0.4721  0.2989  0.2989
  0.2160  0.2160  0.1413  0.1413  0.1516  0.1516  0.1306  0.0710  0.0728  0.0728
  0.0944  0.0944  0.0878  0.0581  0.0581  0.0730  0.0645  0.0397  0.0397  0.0488
  0.0083  0.0484  0.0484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -482.65532328
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687490.21936725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1614.94958906
  PAW double counting   =     38805.49583549   -38897.80317015
  entropy T*S    EENTRO =        -0.18040761
  eigenvalues    EBANDS =    -13136.16882343
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5216.54735041 eV

  energy without entropy =    -5216.36694279  energy(sigma->0) =    -5216.45714660


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




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


    POTLOK:  cpu time      0.4106: real time      0.4134
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     99.5444: real time    100.5154
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4879: real time      2.5066
    MIXING:  cpu time      0.0354: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time    102.4842: real time    103.4770

 eigenvalue-minimisations  :  9512
 total energy-change (2. order) :-0.2051083E+02  (-0.4261798E+00)
 number of electron     479.9999999 magnetization 
 augmentation part        5.4531916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.743101      0.000000     30.501847 electrons x Angstroem
 Tr[quadrupol]     -7731.915402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -23.224295 eV
 added-field ion interaction       -686.840777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17811E+02    rms(broyden)= 0.17811E+02
  rms(prec ) = 0.43764E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2810
  1.3609  1.3609  0.7966  0.7966  0.6690  0.6690  0.4724  0.4724  0.2990  0.2990
  0.2175  0.2175  0.1522  0.1522  0.1514  0.1514  0.0830  0.0830  0.0873  0.0873
  0.1261  0.0720  0.0720  0.0944  0.0944  0.0905  0.0394  0.0394  0.0731  0.0645
  0.0488  0.0560  0.0523  0.0523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -483.30821873
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687490.20899910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1614.92058312
  PAW double counting   =     38804.54719137   -38896.85441221
  entropy T*S    EENTRO =        -0.18755673
  eigenvalues    EBANDS =    -13156.00108694
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5237.05818246 eV

  energy without entropy =    -5236.87062573  energy(sigma->0) =    -5236.96440410


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




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


    POTLOK:  cpu time      0.4064: real time      0.4091
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     82.9913: real time     83.7947
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.4852: real time      2.5038
    MIXING:  cpu time      0.0396: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     85.9276: real time     86.7530

 eigenvalue-minimisations  :  7672
 total energy-change (2. order) :-0.1026936E+03  (-0.1702257E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.5156119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.825801      0.000000     30.736650 electrons x Angstroem
 Tr[quadrupol]     -7733.042036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -23.583232 eV
 added-field ion interaction       -692.128067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17968E+02    rms(broyden)= 0.17968E+02
  rms(prec ) = 0.44106E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2761
  1.3609  1.3609  0.7966  0.7966  0.6690  0.6690  0.4724  0.4724  0.2994  0.2994
  0.2167  0.2167  0.1480  0.1480  0.1512  0.1512  0.0898  0.0898  0.0956  0.0956
  0.1303  0.0754  0.0754  0.0943  0.0943  0.0393  0.0393  0.0839  0.0730  0.0645
  0.0685  0.0685  0.0488  0.0538  0.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -488.95444571
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687498.08038693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.12877899
  PAW double counting   =     38824.98809360   -38917.30207908
  entropy T*S    EENTRO =        -0.23809766
  eigenvalues    EBANDS =    -13245.32797858
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5339.75179860 eV

  energy without entropy =    -5339.51370094  energy(sigma->0) =    -5339.63274977


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




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


    POTLOK:  cpu time      0.4065: real time      0.4094
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     95.2953: real time     96.2087
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4800: real time      2.4997
    MIXING:  cpu time      0.0384: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time     98.2264: real time     99.1628

 eigenvalue-minimisations  :  9128
 total energy-change (2. order) :-0.1634075E+03  (-0.1684629E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.5422281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.955774      0.000000     31.105670 electrons x Angstroem
 Tr[quadrupol]     -7734.096222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.152905 eV
 added-field ion interaction       -700.437654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18413E+02    rms(broyden)= 0.18413E+02
  rms(prec ) = 0.45188E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2685
  1.3609  1.3609  0.7966  0.7966  0.6689  0.6689  0.4725  0.4725  0.2994  0.2994
  0.2167  0.2167  0.1479  0.1479  0.1512  0.1512  0.1303  0.0900  0.0900  0.0958
  0.0958  0.0943  0.0943  0.0755  0.0755  0.0839  0.0730  0.0645  0.0687  0.0687
  0.0488  0.0022  0.0393  0.0393  0.0538  0.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -497.83370485
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687496.27579663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.15493108
  PAW double counting   =     38821.10947359   -38913.42307782
  entropy T*S    EENTRO =        -0.24075793
  eigenvalues    EBANDS =    -13401.68467163
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5503.15928743 eV

  energy without entropy =    -5502.91852950  energy(sigma->0) =    -5503.03890846


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




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


    POTLOK:  cpu time      0.4063: real time      0.4092
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time    105.7005: real time    106.7800
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4842: real time      2.5039
    MIXING:  cpu time      0.0394: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time    108.6362: real time    109.7386

 eigenvalue-minimisations  : 10280
 total energy-change (2. order) : 0.5554278E+01  (-0.4384783E-01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.5505727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.949569      0.000000     31.088053 electrons x Angstroem
 Tr[quadrupol]     -7734.149453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.125554 eV
 added-field ion interaction       -700.040959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18417E+02    rms(broyden)= 0.18417E+02
  rms(prec ) = 0.45183E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2628
  1.3610  1.3610  0.7967  0.7967  0.6690  0.6690  0.4725  0.4725  0.2994  0.2994
  0.2167  0.2167  0.1474  0.1474  0.1513  0.1513  0.1303  0.0908  0.0908  0.0958
  0.0958  0.0943  0.0943  0.0743  0.0743  0.0841  0.0730  0.0645  0.0667  0.0667
  0.0317  0.0317  0.0393  0.0393  0.0488  0.0539  0.0539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -497.40966004
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687496.91667451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.15777524
  PAW double counting   =     38822.58426695   -38914.89720494
  entropy T*S    EENTRO =        -0.23026012
  eigenvalues    EBANDS =    -13395.92756844
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5497.60500909 eV

  energy without entropy =    -5497.37474897  energy(sigma->0) =    -5497.48987903


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




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


    POTLOK:  cpu time      0.4084: real time      0.4116
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     76.4672: real time     77.2222
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.5012: real time      2.5218
    MIXING:  cpu time      0.0408: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     79.4229: real time     80.2019

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) :-0.4965642E+02  (-0.1572158E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.3403087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.986898      0.000000     31.194035 electrons x Angstroem
 Tr[quadrupol]     -7735.970540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.290328 eV
 added-field ion interaction       -702.427478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18421E+02    rms(broyden)= 0.18421E+02
  rms(prec ) = 0.45406E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2623
  1.3610  1.3610  0.7970  0.7970  0.6692  0.6692  0.4725  0.4725  0.2994  0.2994
  0.2168  0.2168  0.1439  0.1439  0.1517  0.1517  0.1066  0.1066  0.0987  0.0987
  0.0849  0.1306  0.0836  0.0836  0.0880  0.0880  0.0944  0.0944  0.0857  0.0394
  0.0394  0.0730  0.0645  0.0488  0.0610  0.0610  0.0561  0.0561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -499.96095260
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687495.96982864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.07182002
  PAW double counting   =     38814.87225010   -38907.17859792
  entropy T*S    EENTRO =        -0.29065218
  eigenvalues    EBANDS =    -13443.83978529
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5547.26142975 eV

  energy without entropy =    -5546.97077757  energy(sigma->0) =    -5547.11610366


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




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


    POTLOK:  cpu time      0.4090: real time      0.4116
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     89.3055: real time     90.1501
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4951: real time      2.5206
    MIXING:  cpu time      0.0410: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time     92.2561: real time     93.1291

 eigenvalue-minimisations  :  8460
 total energy-change (2. order) : 0.2019834E+02  (-0.6267379E+00)
 number of electron     479.9999999 magnetization 
 augmentation part        5.2966364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.966576      0.000000     31.136337 electrons x Angstroem
 Tr[quadrupol]     -7735.633879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.200554 eV
 added-field ion interaction       -701.128227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18438E+02    rms(broyden)= 0.18438E+02
  rms(prec ) = 0.45470E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2595
  1.3610  1.3610  0.7971  0.7971  0.6692  0.6692  0.4725  0.4725  0.2995  0.2995
  0.2166  0.2166  0.1102  0.1102  0.1150  0.1150  0.0926  0.1390  0.1390  0.1068
  0.1068  0.1515  0.1515  0.0847  0.0847  0.1309  0.0394  0.0394  0.0943  0.0943
  0.0831  0.0754  0.0754  0.0730  0.0645  0.0488  0.0546  0.0546  0.0530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -498.57192679
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687496.54421623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.02484774
  PAW double counting   =     38816.49063856   -38908.79945753
  entropy T*S    EENTRO =        -0.24611622
  eigenvalues    EBANDS =    -13424.45117221
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5527.06308590 eV

  energy without entropy =    -5526.81696969  energy(sigma->0) =    -5526.94002780


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




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


    POTLOK:  cpu time      0.4068: real time      0.4094
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     76.6685: real time     77.4212
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4927: real time      2.5274
    MIXING:  cpu time      0.0434: real time      0.0439
    --------------------------------------------
      LOOP:  cpu time     79.6170: real time     80.4076

 eigenvalue-minimisations  :  6792
 total energy-change (2. order) :-0.1046535E+02  (-0.2788759E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.2402239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.981821      0.000000     31.179623 electrons x Angstroem
 Tr[quadrupol]     -7736.109342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.267887 eV
 added-field ion interaction       -702.102930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18430E+02    rms(broyden)= 0.18430E+02
  rms(prec ) = 0.45502E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2636
  1.3606  1.3606  0.7979  0.7979  0.6696  0.6696  0.4724  0.4724  0.3004  0.3004
  0.2169  0.2169  0.1795  0.1795  0.1363  0.1363  0.1317  0.1317  0.1203  0.1019
  0.1346  0.1346  0.1530  0.1417  0.1417  0.0821  0.0821  0.1127  0.1127  0.0939
  0.0939  0.0394  0.0394  0.0734  0.0713  0.0645  0.0488  0.0589  0.0553  0.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -499.61396365
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687495.84472652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.09230749
  PAW double counting   =     38815.20193985   -38907.51236023
  entropy T*S    EENTRO =        -0.23359529
  eigenvalues    EBANDS =    -13434.65235533
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5537.52843692 eV

  energy without entropy =    -5537.29484162  energy(sigma->0) =    -5537.41163927


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




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


    POTLOK:  cpu time      0.4086: real time      0.4119
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     82.5241: real time     83.4298
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.5032: real time      2.5252
    MIXING:  cpu time      0.0444: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time     85.4873: real time     86.4187

 eigenvalue-minimisations  :  7636
 total energy-change (2. order) :-0.2062648E+01  (-0.2403187E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.2006813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.975597      0.000000     31.161950 electrons x Angstroem
 Tr[quadrupol]     -7734.936239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.240385 eV
 added-field ion interaction       -701.704975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18431E+02    rms(broyden)= 0.18431E+02
  rms(prec ) = 0.45542E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2628
  1.3607  1.3607  0.7981  0.7981  0.6700  0.6700  0.4722  0.4722  0.3010  0.3010
  0.2041  0.2041  0.2185  0.2185  0.1430  0.1430  0.1380  0.1380  0.1220  0.1220
  0.0981  0.1731  0.1355  0.1355  0.1465  0.1465  0.1254  0.0820  0.0820  0.1030
  0.0939  0.0939  0.0394  0.0394  0.0488  0.0733  0.0645  0.0708  0.0591  0.0553
  0.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -499.18850668
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687497.30463169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.14044002
  PAW double counting   =     38823.46481293   -38915.78601264
  entropy T*S    EENTRO =        -0.20013976
  eigenvalues    EBANDS =    -13435.75136386
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5539.59108492 eV

  energy without entropy =    -5539.39094516  energy(sigma->0) =    -5539.49101504


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




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


    POTLOK:  cpu time      0.4055: real time      0.4082
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     85.3133: real time     86.2207
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4932: real time      2.5225
    MIXING:  cpu time      0.0450: real time      0.0454
    --------------------------------------------
      LOOP:  cpu time     88.2638: real time     89.2037

 eigenvalue-minimisations  :  8000
 total energy-change (2. order) :-0.4285987E+02  (-0.1578673E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.1631149 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -11.001990      0.000000     31.236884 electrons x Angstroem
 Tr[quadrupol]     -7736.095956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.357105 eV
 added-field ion interaction       -703.392348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18442E+02    rms(broyden)= 0.18442E+02
  rms(prec ) = 0.45593E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2602
  1.3606  1.3606  0.7981  0.7981  0.6700  0.6700  0.4723  0.4723  0.3011  0.3011
  0.2089  0.2089  0.2170  0.2170  0.1550  0.1550  0.1329  0.1329  0.1403  0.1403
  0.0991  0.1377  0.1377  0.1459  0.1424  0.1424  0.1287  0.1287  0.0820  0.0820
  0.0939  0.0939  0.0967  0.0394  0.0394  0.0733  0.0704  0.0645  0.0488  0.0592
  0.0553  0.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -500.99260013
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687496.71545640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.27283565
  PAW double counting   =     38820.84693944   -38913.15766891
  entropy T*S    EENTRO =        -0.17243470
  eigenvalues    EBANDS =    -13477.56688918
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5582.45095747 eV

  energy without entropy =    -5582.27852277  energy(sigma->0) =    -5582.36474012


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




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


    POTLOK:  cpu time      0.4056: real time      0.4083
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     75.5552: real time     76.2940
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.5141: real time      2.5364
    MIXING:  cpu time      0.0481: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     78.5287: real time     79.2929

 eigenvalue-minimisations  :  6792
 total energy-change (2. order) : 0.1259167E+03  (-0.5842752E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.0880035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.889147      0.000000     30.916501 electrons x Angstroem
 Tr[quadrupol]     -7730.734766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -23.860027 eV
 added-field ion interaction       -696.177956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18252E+02    rms(broyden)= 0.18252E+02
  rms(prec ) = 0.45166E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2708
  1.3602  1.3602  0.7980  0.7980  0.6685  0.6685  0.4730  0.4730  0.2635  0.2635
  0.2966  0.2966  0.2591  0.2591  0.1854  0.1854  0.1568  0.1568  0.2298  0.2298
  0.1446  0.1446  0.2083  0.0996  0.1384  0.1384  0.1513  0.1513  0.1272  0.0819
  0.0819  0.1012  0.0939  0.0939  0.0394  0.0394  0.0733  0.0706  0.0645  0.0488
  0.0592  0.0553  0.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -493.28112964
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687487.38300933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.49359197
  PAW double counting   =     38811.57887807   -38903.89247054
  entropy T*S    EENTRO =        -0.28363790
  eigenvalues    EBANDS =    -13368.80076428
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5456.53422488 eV

  energy without entropy =    -5456.25058699  energy(sigma->0) =    -5456.39240593


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




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


    POTLOK:  cpu time      0.4081: real time      0.4108
    SETDIJ:  cpu time      0.0043: real time      0.0046
     EDDAV:  cpu time    103.5642: real time    104.8315
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4984: real time      2.5176
    MIXING:  cpu time      0.0491: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time    106.5260: real time    107.8159

 eigenvalue-minimisations  :  9944
 total energy-change (2. order) :-0.2237172E+03  (-0.2018414E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.1954877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -11.058310      0.000000     31.396789 electrons x Angstroem
 Tr[quadrupol]     -7733.075024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.607117 eV
 added-field ion interaction       -706.993093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18557E+02    rms(broyden)= 0.18557E+02
  rms(prec ) = 0.45929E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2678
  1.3603  1.3603  0.7984  0.7984  0.6747  0.6747  0.4719  0.4719  0.2694  0.2694
  0.2988  0.2988  0.2589  0.2589  0.1887  0.1887  0.1617  0.1617  0.2258  0.2258
  0.1450  0.1450  0.2016  0.0996  0.1382  0.1382  0.1512  0.1512  0.1274  0.0819
  0.0819  0.1083  0.1011  0.0939  0.0939  0.0394  0.0394  0.0488  0.0733  0.0645
  0.0706  0.0592  0.0553  0.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -504.84335674
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687489.77646655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.67801312
  PAW double counting   =     38818.42242817   -38910.73494770
  entropy T*S    EENTRO =        -0.23336802
  eigenvalues    EBANDS =    -13578.79806350
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5680.25144446 eV

  energy without entropy =    -5680.01807644  energy(sigma->0) =    -5680.13476045


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




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


    POTLOK:  cpu time      0.4069: real time      0.4095
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     99.6073: real time    100.5716
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.5189: real time      2.5382
    MIXING:  cpu time      0.0482: real time      0.0487
    --------------------------------------------
      LOOP:  cpu time    102.5874: real time    103.5741

 eigenvalue-minimisations  :  9616
 total energy-change (2. order) : 0.1437046E+03  (-0.1298857E+01)
 number of electron     479.9999999 magnetization 
 augmentation part        5.1913244 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment         -10.936415      0.000000     31.050704 electrons x Angstroem
 Tr[quadrupol]     -7732.760375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          -24.067621 eV
 added-field ion interaction       -699.199946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18449E+02    rms(broyden)= 0.18449E+02
  rms(prec ) = 0.45581E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2273
  1.1778  1.1778  0.5530  0.5530  0.5316  0.2938  0.2938  0.2975  0.2975  0.2286
  0.2286  0.2881  0.2704  0.2704  0.1750  0.1750  0.1420  0.1452  0.1452  0.0975
  0.1381  0.1381  0.0803  0.0803  0.0291  0.0291  0.1471  0.1471  0.1229  0.1229
  0.1259  0.0861  0.0861  0.0545  0.0545  0.0796  0.0491  0.0491  0.0599  0.0706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -496.51071420
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687480.55616116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1615.55627224
  PAW double counting   =     38808.13108337   -38900.44547435
  entropy T*S    EENTRO =        -0.19570308
  eigenvalues    EBANDS =    -13452.56044642
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5536.54682684 eV

  energy without entropy =    -5536.35112376  energy(sigma->0) =    -5536.44897530


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




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


    POTLOK:  cpu time      0.4052: real time      0.4080
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    101.5491: real time    102.5402
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      2.4690: real time      2.4878
    MIXING:  cpu time      0.0436: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time    104.4747: real time    105.4878

 eigenvalue-minimisations  :  9848
 total energy-change (2. order) : 0.6082195E+04  (-0.2591491E+04)
 number of electron     479.9999997 magnetization 
 augmentation part        9.7016088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -3.080051      0.000000      8.744891 electrons x Angstroem
 Tr[quadrupol]     -7605.776674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.908970 eV
 added-field ion interaction       -196.917512 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17923E+02    rms(broyden)= 0.17923E+02
  rms(prec ) = 0.20896E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2250
  1.1793  1.1793  0.5842  0.5551  0.5551  0.2942  0.2942  0.2924  0.2924  0.2261
  0.2261  0.2812  0.2812  0.1751  0.1751  0.2419  0.1448  0.1431  0.1431  0.0985
  0.1388  0.1388  0.0800  0.0800  0.1512  0.1512  0.1496  0.1317  0.1317  0.0359
  0.0359  0.0857  0.0800  0.0800  0.0555  0.0555  0.0719  0.0604  0.0462  0.0515
  0.0515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.93037147
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688189.46367374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1691.52395061
  PAW double counting   =     40171.50710606   -40272.07985477
  entropy T*S    EENTRO =        -0.09590104
  eigenvalues    EBANDS =     -7253.70840504
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       545.64791032 eV

  energy without entropy =      545.74381136  energy(sigma->0) =      545.69586084


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




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


    POTLOK:  cpu time      0.4066: real time      0.4090
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     99.9864: real time    100.9822
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      2.4287: real time      2.4475
    MIXING:  cpu time      0.0447: real time      0.0451
    --------------------------------------------
      LOOP:  cpu time    102.8725: real time    103.8901

 eigenvalue-minimisations  :  9520
 total energy-change (2. order) :-0.1140458E+04  (-0.1191404E+04)
 number of electron     479.9999997 magnetization 
 augmentation part       10.1453590 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.447750      0.000000      6.949661 electrons x Angstroem
 Tr[quadrupol]     -7595.664980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.205640 eV
 added-field ion interaction       -156.492505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79865E+01    rms(broyden)= 0.79864E+01
  rms(prec ) = 0.83820E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2340
  1.1781  1.1781  0.6042  0.6042  0.6260  0.2907  0.2907  0.3423  0.3423  0.2282
  0.2282  0.2849  0.2849  0.1759  0.1759  0.1446  0.1456  0.1456  0.2541  0.2417
  0.2417  0.0988  0.1372  0.1372  0.0815  0.0815  0.0254  0.0254  0.1462  0.1462
  0.1275  0.1275  0.0907  0.0907  0.0930  0.0531  0.0531  0.0485  0.0485  0.0602
  0.0759  0.0701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.05870901
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688099.06565646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1687.68458293
  PAW double counting   =     42870.72743987   -42970.78827648
  entropy T*S    EENTRO =        -0.09218134
  eigenvalues    EBANDS =     -8522.36876702
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -594.80983272 eV

  energy without entropy =     -594.71765138  energy(sigma->0) =     -594.76374205


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




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


    POTLOK:  cpu time      0.4099: real time      0.4126
    SETDIJ:  cpu time      0.0220: real time      0.0222
     EDDAV:  cpu time     93.1379: real time     94.0384
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4695: real time      2.4888
    MIXING:  cpu time      0.0474: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time     96.0888: real time     97.0118

 eigenvalue-minimisations  :  8888
 total energy-change (2. order) :-0.4829344E+03  (-0.5327436E+03)
 number of electron     479.9999998 magnetization 
 augmentation part       13.4490929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.549249      0.000000      7.237835 electrons x Angstroem
 Tr[quadrupol]     -7555.822740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.307699 eV
 added-field ion interaction       -162.981623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78019E+01    rms(broyden)= 0.78019E+01
  rms(prec ) = 0.93119E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2338
  1.1708  1.1708  0.6048  0.6048  0.5842  0.2927  0.2927  0.3466  0.3466  0.2285
  0.2285  0.2988  0.2988  0.1763  0.1763  0.1443  0.1480  0.1480  0.2554  0.2554
  0.2334  0.2334  0.0988  0.1375  0.1375  0.0811  0.0811  0.0216  0.0216  0.1402
  0.1402  0.1363  0.1363  0.0912  0.0912  0.0925  0.0529  0.0529  0.0485  0.0485
  0.0598  0.0765  0.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.46753150
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687699.18772019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1666.02151435
  PAW double counting   =     41102.66528986   -41200.16663027
  entropy T*S    EENTRO =        -0.15959174
  eigenvalues    EBANDS =     -9379.41896973
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1077.74425946 eV

  energy without entropy =    -1077.58466772  energy(sigma->0) =    -1077.66446359


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




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


    POTLOK:  cpu time      0.4067: real time      0.4094
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     88.6863: real time     89.5281
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.5154: real time      2.5348
    MIXING:  cpu time      0.0521: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time     91.6659: real time     92.5303

 eigenvalue-minimisations  :  8312
 total energy-change (2. order) :-0.1129343E+03  (-0.1601858E+03)
 number of electron     479.9999999 magnetization 
 augmentation part       15.6352347 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.493932      0.000000      7.080780 electrons x Angstroem
 Tr[quadrupol]     -7559.594219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.251562 eV
 added-field ion interaction       -159.445044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88270E+01    rms(broyden)= 0.88269E+01
  rms(prec ) = 0.10793E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2311
  1.1799  1.1799  0.6062  0.6062  0.6039  0.2930  0.2930  0.2295  0.2295  0.3391
  0.3391  0.2995  0.2995  0.1763  0.1763  0.1448  0.1484  0.1484  0.2433  0.2433
  0.2384  0.0989  0.1698  0.1698  0.1390  0.1390  0.0801  0.0801  0.1380  0.1380
  0.1398  0.1398  0.0290  0.0290  0.0952  0.0609  0.0609  0.0810  0.0721  0.0721
  0.0661  0.0517  0.0517  0.0478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.06024699
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687683.94022924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1666.30848505
  PAW double counting   =     41090.89854343   -41188.86914666
  entropy T*S    EENTRO =        -0.25554609
  eigenvalues    EBANDS =     -9510.91525652
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1190.67858627 eV

  energy without entropy =    -1190.42304018  energy(sigma->0) =    -1190.55081322


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




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


    POTLOK:  cpu time      0.4078: real time      0.4106
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     86.5687: real time     87.5397
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.5243: real time      2.5444
    MIXING:  cpu time      0.0502: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     89.5574: real time     90.5517

 eigenvalue-minimisations  :  8056
 total energy-change (2. order) : 0.4942991E+01  (-0.1175711E+02)
 number of electron     480.0000000 magnetization 
 augmentation part       15.9057289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -2.322517      0.000000      6.594099 electrons x Angstroem
 Tr[quadrupol]     -7563.587128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.085428 eV
 added-field ion interaction       -148.485960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89909E+01    rms(broyden)= 0.89909E+01
  rms(prec ) = 0.11111E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2107
  1.8346  0.4619  0.4619  0.2561  0.2561  0.2886  0.2886  0.3112  0.3112  0.3217
  0.3217  0.1854  0.1854  0.2848  0.2848  0.1386  0.1386  0.1103  0.0999  0.2030
  0.1674  0.1674  0.1396  0.1396  0.0745  0.0745  0.0347  0.0347  0.1248  0.1186
  0.1186  0.0158  0.0466  0.0466  0.0897  0.0458  0.0468  0.0577  0.0703  0.0713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.18546513
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687707.77165216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1667.25816892
  PAW double counting   =     41174.13922463   -41272.47140109
  entropy T*S    EENTRO =        -0.24667141
  eigenvalues    EBANDS =     -9493.86304558
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1185.73559479 eV

  energy without entropy =    -1185.48892338  energy(sigma->0) =    -1185.61225909


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




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


    POTLOK:  cpu time      0.4104: real time      0.4131
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     86.3303: real time     87.1919
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.5115: real time      2.5369
    MIXING:  cpu time      0.0476: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     89.3061: real time     90.1962

 eigenvalue-minimisations  :  8096
 total energy-change (2. order) :-0.2444092E+02  (-0.3104719E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.5922016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.262137      0.000000      3.583463 electrons x Angstroem
 Tr[quadrupol]     -7571.993599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.320550 eV
 added-field ion interaction        -80.692447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94257E+01    rms(broyden)= 0.94257E+01
  rms(prec ) = 0.12245E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2082
  1.8324  0.4785  0.4785  0.2555  0.2555  0.2859  0.2859  0.3106  0.3106  0.3332
  0.3332  0.1854  0.1854  0.2723  0.2723  0.1397  0.1397  0.1072  0.1021  0.2141
  0.1722  0.1722  0.1402  0.1402  0.0746  0.0746  0.1384  0.1214  0.1214  0.0122
  0.0283  0.0283  0.0488  0.0488  0.0898  0.0415  0.0474  0.0660  0.0660  0.0705
  0.0569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       145.74385615
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687763.89145848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1667.10931038
  PAW double counting   =     41316.36362804   -41414.76990814
  entropy T*S    EENTRO =        -0.14651555
  eigenvalues    EBANDS =     -9530.61974097
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1210.17651181 eV

  energy without entropy =    -1210.02999626  energy(sigma->0) =    -1210.10325403


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




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


    POTLOK:  cpu time      0.4089: real time      0.4118
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     80.0326: real time     80.7713
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.5156: real time      2.5353
    MIXING:  cpu time      0.0466: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     83.0093: real time     83.7710

 eigenvalue-minimisations  :  7320
 total energy-change (2. order) : 0.6362759E+01  (-0.6897679E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.5811971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.156962      0.000000      3.284849 electrons x Angstroem
 Tr[quadrupol]     -7572.824808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269353 eV
 added-field ion interaction        -73.968261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92920E+01    rms(broyden)= 0.92920E+01
  rms(prec ) = 0.12074E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2057
  1.8346  0.4805  0.4805  0.2592  0.2592  0.3513  0.3513  0.2856  0.2856  0.3028
  0.3028  0.1870  0.1870  0.2656  0.2656  0.1317  0.1317  0.1030  0.1030  0.2035
  0.1739  0.1739  0.1405  0.1405  0.0741  0.0741  0.1495  0.0357  0.0357  0.1366
  0.0828  0.0828  0.0095  0.0888  0.0888  0.0440  0.0440  0.0459  0.0474  0.0575
  0.0725  0.0673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       152.51924019
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687756.52583708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1666.45866512
  PAW double counting   =     41260.19518307   -41358.58363061
  entropy T*S    EENTRO =        -0.23769557
  eigenvalues    EBANDS =     -9537.67399512
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1203.81375324 eV

  energy without entropy =    -1203.57605768  energy(sigma->0) =    -1203.69490546


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




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


    POTLOK:  cpu time      0.4090: real time      0.4116
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     86.8224: real time     87.7236
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.5157: real time      2.5354
    MIXING:  cpu time      0.0482: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time     89.8005: real time     90.7246

 eigenvalue-minimisations  :  8016
 total energy-change (2. order) : 0.1442880E+02  (-0.6529166E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       15.7901177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.143537      0.000000      3.246735 electrons x Angstroem
 Tr[quadrupol]     -7574.646008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.263138 eV
 added-field ion interaction        -73.109995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91354E+01    rms(broyden)= 0.91354E+01
  rms(prec ) = 0.11655E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2090
  1.8416  0.4600  0.4600  0.3999  0.3999  0.2693  0.2693  0.2929  0.2929  0.1901
  0.1901  0.2437  0.2437  0.2768  0.2768  0.1240  0.1240  0.1073  0.1014  0.2101
  0.2101  0.1590  0.1590  0.1679  0.1679  0.1387  0.1387  0.1555  0.0780  0.0780
  0.0275  0.0275  0.0561  0.0561  0.1059  0.0566  0.0566  0.0433  0.0475  0.0859
  0.0571  0.0710  0.0710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.38372033
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687748.49108784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1665.60483052
  PAW double counting   =     41178.34575578   -41276.63819149
  entropy T*S    EENTRO =        -0.30941772
  eigenvalues    EBANDS =     -9531.31488260
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1189.38495626 eV

  energy without entropy =    -1189.07553854  energy(sigma->0) =    -1189.23024740


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




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


    POTLOK:  cpu time      0.4079: real time      0.4108
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     77.0141: real time     77.8391
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      2.5130: real time      2.5336
    MIXING:  cpu time      0.0498: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time     79.9948: real time     80.8438

 eigenvalue-minimisations  :  6984
 total energy-change (2. order) : 0.5224698E+01  (-0.9696021E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       15.7819554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.126795      0.000000      3.199200 electrons x Angstroem
 Tr[quadrupol]     -7575.399452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255489 eV
 added-field ion interaction        -72.039603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89627E+01    rms(broyden)= 0.89627E+01
  rms(prec ) = 0.11404E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2072
  1.8472  0.4562  0.4562  0.4130  0.4130  0.2698  0.2698  0.2935  0.2935  0.2482
  0.2482  0.1899  0.1899  0.2792  0.2792  0.2363  0.2363  0.1254  0.1254  0.1089
  0.1007  0.1574  0.1574  0.1678  0.1678  0.1379  0.1379  0.1542  0.0772  0.0772
  0.0223  0.0223  0.1130  0.0540  0.0540  0.0865  0.0623  0.0623  0.0353  0.0442
  0.0474  0.0572  0.0708  0.0708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.46176145
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687748.78027524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1665.44894271
  PAW double counting   =     41164.32885928   -41262.60573801
  entropy T*S    EENTRO =        -0.39362218
  eigenvalues    EBANDS =     -9526.65450284
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1184.16025807 eV

  energy without entropy =    -1183.76663589  energy(sigma->0) =    -1183.96344698


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




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


    POTLOK:  cpu time      0.4092: real time      0.4134
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     84.8105: real time     85.6462
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      2.5253: real time      2.5455
    MIXING:  cpu time      0.0486: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time     87.7994: real time     88.6599

 eigenvalue-minimisations  :  7872
 total energy-change (2. order) : 0.2964039E+01  (-0.3582521E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       15.8227861 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -1.094232      0.000000      3.106747 electrons x Angstroem
 Tr[quadrupol]     -7576.245269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240936 eV
 added-field ion interaction        -69.957745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89170E+01    rms(broyden)= 0.89170E+01
  rms(prec ) = 0.11279E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2022
  1.7897  0.6336  0.2750  0.2750  0.2790  0.2790  0.2938  0.2938  0.3203  0.3203
  0.1899  0.1899  0.2497  0.2497  0.2492  0.1131  0.0993  0.1003  0.1003  0.1515
  0.1515  0.1361  0.1361  0.0781  0.0781  0.0204  0.0204  0.1304  0.1140  0.1140
  0.0507  0.0507  0.0961  0.0961  0.0789  0.0789  0.0561  0.0440  0.0518  0.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       156.55817221
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687750.50040800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1665.35960629
  PAW double counting   =     41156.07435709   -41254.34077846
  entropy T*S    EENTRO =        -0.35573853
  eigenvalues    EBANDS =     -9524.02574636
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1181.19621898 eV

  energy without entropy =    -1180.84048045  energy(sigma->0) =    -1181.01834972


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




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


    POTLOK:  cpu time      0.4118: real time      0.4151
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     83.3280: real time     84.1599
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.5203: real time      2.5403
    MIXING:  cpu time      0.0453: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time     86.3121: real time     87.1676

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.5606738E+01  (-0.8750065E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.6283951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.666625      0.000000      1.892684 electrons x Angstroem
 Tr[quadrupol]     -7579.722230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089422 eV
 added-field ion interaction        -42.619465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89979E+01    rms(broyden)= 0.89979E+01
  rms(prec ) = 0.11720E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2116
  1.8273  0.6181  0.6181  0.2767  0.2767  0.3674  0.2684  0.2684  0.2738  0.2738
  0.1894  0.1894  0.2777  0.2777  0.2868  0.2350  0.1124  0.0991  0.0986  0.0986
  0.1383  0.1383  0.1348  0.1348  0.0327  0.0730  0.0730  0.1578  0.0037  0.0439
  0.0439  0.1256  0.1054  0.1054  0.0870  0.0751  0.0751  0.0556  0.0531  0.0437
  0.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       184.04796606
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687767.23043487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1665.58315430
  PAW double counting   =     41207.01029187   -41305.36693462
  entropy T*S    EENTRO =        -0.25267186
  eigenvalues    EBANDS =     -9529.41516886
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.58948122 eV

  energy without entropy =    -1175.33680936  energy(sigma->0) =    -1175.46314529


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




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


    POTLOK:  cpu time      0.4115: real time      0.4160
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     82.2003: real time     83.0423
       DOS:  cpu time      0.0046: real time      0.0047
    CHARGE:  cpu time      2.4504: real time      2.4692
    MIXING:  cpu time      0.0459: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time     85.1165: real time     85.9823

 eigenvalue-minimisations  :  7568
 total energy-change (2. order) : 0.6448572E+02  (-0.3253904E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       15.9708657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.561399      0.000000      1.593927 electrons x Angstroem
 Tr[quadrupol]     -7587.426169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.063420 eV
 added-field ion interaction        -35.892047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83602E+01    rms(broyden)= 0.83602E+01
  rms(prec ) = 0.10112E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2152
  1.8787  0.6855  0.6855  0.2762  0.2762  0.3550  0.2678  0.2678  0.2721  0.2721
  0.1890  0.1890  0.2736  0.2736  0.2769  0.2482  0.1118  0.2099  0.0993  0.0982
  0.0982  0.1401  0.1401  0.1378  0.1378  0.0367  0.0757  0.0757  0.1393  0.1393
  0.0070  0.0420  0.0420  0.0852  0.0852  0.0995  0.0860  0.0429  0.0429  0.0655
  0.0564  0.0564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.80138588
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687742.31361924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.12339642
  PAW double counting   =     40986.00696227   -41083.90591889
  entropy T*S    EENTRO =        -0.15286722
  eigenvalues    EBANDS =     -9494.69741700
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1111.10376102 eV

  energy without entropy =    -1110.95089380  energy(sigma->0) =    -1111.02732741


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




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


    POTLOK:  cpu time      0.4134: real time      0.4170
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     79.3739: real time     80.1431
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.5231: real time      2.5430
    MIXING:  cpu time      0.0468: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time     82.3634: real time     83.1566

 eigenvalue-minimisations  :  7272
 total energy-change (2. order) : 0.2790171E+02  (-0.1236696E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       15.9871968 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.509707      0.000000      1.447162 electrons x Angstroem
 Tr[quadrupol]     -7589.247607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052279 eV
 added-field ion interaction        -32.587213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77371E+01    rms(broyden)= 0.77371E+01
  rms(prec ) = 0.89640E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2168
  1.8904  0.6869  0.6869  0.2810  0.2810  0.2853  0.2853  0.3664  0.3203  0.3203
  0.1898  0.1898  0.2890  0.2890  0.2279  0.2279  0.2237  0.1105  0.0982  0.0988
  0.0988  0.0658  0.1377  0.1377  0.1401  0.1401  0.0761  0.0761  0.1406  0.1230
  0.1174  0.1174  0.0234  0.0234  0.0842  0.0842  0.0864  0.0399  0.0399  0.0675
  0.0557  0.0557  0.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       194.11736189
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687738.53988754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.15368402
  PAW double counting   =     40960.74580163   -41058.53184692
  entropy T*S    EENTRO =        -0.28666623
  eigenvalues    EBANDS =     -9473.89481441
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1083.20205079 eV

  energy without entropy =    -1082.91538456  energy(sigma->0) =    -1083.05871767


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




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


    POTLOK:  cpu time      0.4125: real time      0.4153
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     78.5442: real time     79.3095
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.5256: real time      2.5449
    MIXING:  cpu time      0.0492: real time      0.0497
    --------------------------------------------
      LOOP:  cpu time     81.5368: real time     82.3246

 eigenvalue-minimisations  :  7184
 total energy-change (2. order) : 0.1632273E+02  (-0.1037476E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.8534351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.482284      0.000000      1.369303 electrons x Angstroem
 Tr[quadrupol]     -7591.448648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.046805 eV
 added-field ion interaction        -30.833973 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76107E+01    rms(broyden)= 0.76107E+01
  rms(prec ) = 0.90153E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2185
  1.8885  0.6428  0.6428  0.3827  0.3827  0.2854  0.2854  0.2999  0.2999  0.3225
  0.3225  0.3112  0.1902  0.1902  0.2090  0.2090  0.2300  0.1101  0.0988  0.0994
  0.0994  0.0662  0.1694  0.1694  0.1429  0.1429  0.1395  0.1395  0.0762  0.0762
  0.1400  0.1400  0.0254  0.0254  0.0405  0.0405  0.0873  0.0873  0.0926  0.0869
  0.0689  0.0552  0.0552  0.0436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       195.87607622
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687760.06621205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.68468173
  PAW double counting   =     41094.79004574   -41192.65806092
  entropy T*S    EENTRO =        -0.31232746
  eigenvalues    EBANDS =     -9439.22784363
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1066.87932362 eV

  energy without entropy =    -1066.56699616  energy(sigma->0) =    -1066.72315989


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




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


    POTLOK:  cpu time      0.4108: real time      0.4139
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     81.3560: real time     82.1739
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.5290: real time      2.5512
    MIXING:  cpu time      0.0480: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     84.3520: real time     85.1957

 eigenvalue-minimisations  :  7400
 total energy-change (2. order) : 0.1034317E+02  (-0.8451814E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.6979895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.469667      0.000000      1.333480 electrons x Angstroem
 Tr[quadrupol]     -7593.138754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044388 eV
 added-field ion interaction        -30.027301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74170E+01    rms(broyden)= 0.74170E+01
  rms(prec ) = 0.88863E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2043
  1.1343  0.7408  0.4615  0.4615  0.2750  0.2750  0.3226  0.3226  0.3371  0.3371
  0.1901  0.1901  0.2789  0.2789  0.1361  0.1361  0.1135  0.0957  0.1715  0.1715
  0.1387  0.1387  0.0414  0.0734  0.0734  0.1575  0.1575  0.1476  0.1476  0.0195
  0.0195  0.1122  0.0930  0.0930  0.0494  0.0494  0.0443  0.0646  0.0646  0.0582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       196.68516490
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687778.52482773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1666.19793097
  PAW double counting   =     41229.54024659   -41327.46357933
  entropy T*S    EENTRO =        -0.39437194
  eigenvalues    EBANDS =     -9412.61103516
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1056.53615493 eV

  energy without entropy =    -1056.14178299  energy(sigma->0) =    -1056.33896896


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




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


    POTLOK:  cpu time      0.4112: real time      0.4139
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     81.9624: real time     82.7518
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4871: real time      2.5128
    MIXING:  cpu time      0.0455: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time     84.9132: real time     85.7313

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.3282131E+02  (-0.9037547E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       15.7256308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.097209      0.000000      0.275997 electrons x Angstroem
 Tr[quadrupol]     -7609.159618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001902 eV
 added-field ion interaction         -6.214908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58291E+01    rms(broyden)= 0.58291E+01
  rms(prec ) = 0.61970E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2081
  1.1004  0.7642  0.4557  0.4557  0.4480  0.3243  0.3243  0.2717  0.2717  0.3435
  0.3060  0.3060  0.1880  0.1880  0.1408  0.1408  0.1118  0.0955  0.2063  0.1697
  0.1697  0.1381  0.1381  0.0478  0.0702  0.0702  0.1538  0.1538  0.1579  0.1447
  0.0221  0.0221  0.1128  0.0925  0.0925  0.0482  0.0482  0.0442  0.0661  0.0661
  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.54004346
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687770.05778170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1667.56269884
  PAW double counting   =     41324.90254546   -41422.64504610
  entropy T*S    EENTRO =        -0.04380691
  eigenvalues    EBANDS =     -9414.00781754
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1023.71484773 eV

  energy without entropy =    -1023.67104082  energy(sigma->0) =    -1023.69294427


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




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


    POTLOK:  cpu time      0.4127: real time      0.4153
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     78.6765: real time     79.4180
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.5696: real time      2.5898
    MIXING:  cpu time      0.0467: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time     81.7111: real time     82.4759

 eigenvalue-minimisations  :  7200
 total energy-change (2. order) :-0.1560902E+02  (-0.3107177E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.5687499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.343692      0.000000     -0.975811 electrons x Angstroem
 Tr[quadrupol]     -7600.900084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023770 eV
 added-field ion interaction         21.973328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73664E+01    rms(broyden)= 0.73664E+01
  rms(prec ) = 0.88252E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2091
  1.0996  0.7556  0.4480  0.4480  0.4466  0.4466  0.2788  0.2788  0.3221  0.3221
  0.1904  0.1904  0.2905  0.2905  0.1324  0.1324  0.2434  0.0980  0.0890  0.0700
  0.1630  0.1630  0.1380  0.1380  0.1894  0.0710  0.0710  0.0271  0.0271  0.1454
  0.1454  0.1505  0.1309  0.1309  0.0936  0.0936  0.0509  0.0509  0.0440  0.0646
  0.0646  0.0573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.70641147
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687815.78539781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1672.93996208
  PAW double counting   =     41676.98178468   -41775.06682126
  entropy T*S    EENTRO =        -0.21441111
  eigenvalues    EBANDS =     -9416.91971102
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1039.32386621 eV

  energy without entropy =    -1039.10945510  energy(sigma->0) =    -1039.21666065


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




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


    POTLOK:  cpu time      0.4135: real time      0.4166
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     78.7629: real time     79.5186
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.5609: real time      2.5870
    MIXING:  cpu time      0.0466: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     81.7902: real time     82.5756

 eigenvalue-minimisations  :  7208
 total energy-change (2. order) :-0.3034736E+01  (-0.2629632E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.4623255 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.400642      0.000000     -1.137505 electrons x Angstroem
 Tr[quadrupol]     -7600.455575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032300 eV
 added-field ion interaction         25.614335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74872E+01    rms(broyden)= 0.74872E+01
  rms(prec ) = 0.94958E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2126
  1.0920  0.7523  0.5888  0.5888  0.3976  0.3976  0.2861  0.2861  0.3218  0.3218
  0.1917  0.1917  0.2757  0.2757  0.2497  0.2497  0.1168  0.1168  0.1052  0.0951
  0.1775  0.1775  0.0555  0.1368  0.1368  0.0746  0.0746  0.1538  0.1538  0.1477
  0.1477  0.1182  0.1182  0.0319  0.0319  0.0941  0.0941  0.0427  0.0427  0.0442
  0.0646  0.0646  0.0565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       252.33888932
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687807.20035660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1672.87592417
  PAW double counting   =     41668.95891114   -41767.08552994
  entropy T*S    EENTRO =        -0.41078375
  eigenvalues    EBANDS =     -9431.86997359
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1042.35860250 eV

  energy without entropy =    -1041.94781875  energy(sigma->0) =    -1042.15321062


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




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


    POTLOK:  cpu time      0.4149: real time      0.4179
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     80.5176: real time     81.3331
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.5845: real time      2.6041
    MIXING:  cpu time      0.0485: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time     83.5712: real time     84.4098

 eigenvalue-minimisations  :  7288
 total energy-change (2. order) : 0.2128544E+02  (-0.1574629E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       15.2547086 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.310703      0.000000     -0.882149 electrons x Angstroem
 Tr[quadrupol]     -7601.284523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.019426 eV
 added-field ion interaction         19.864233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63425E+01    rms(broyden)= 0.63425E+01
  rms(prec ) = 0.77772E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2157
  1.1171  0.7538  0.5996  0.5996  0.2960  0.2960  0.4059  0.4059  0.3268  0.3268
  0.1929  0.1929  0.2876  0.2876  0.2867  0.2867  0.1207  0.1207  0.1014  0.0956
  0.1816  0.1816  0.0410  0.1373  0.1373  0.1747  0.1747  0.0708  0.0708  0.0267
  0.0267  0.1408  0.1408  0.1443  0.1112  0.1112  0.0940  0.0940  0.0514  0.0514
  0.0438  0.0643  0.0643  0.0574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       246.60166130
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687790.01875441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1673.06938339
  PAW double counting   =     41630.35126053   -41728.34195170
  entropy T*S    EENTRO =        -0.42353136
  eigenvalues    EBANDS =     -9422.34554903
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.07316451 eV

  energy without entropy =    -1020.64963315  energy(sigma->0) =    -1020.86139883


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




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


    POTLOK:  cpu time      0.4121: real time      0.4150
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     85.5124: real time     86.3515
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.5755: real time      2.5950
    MIXING:  cpu time      0.0479: real time      0.0487
    --------------------------------------------
      LOOP:  cpu time     88.5542: real time     89.4165

 eigenvalue-minimisations  :  8032
 total energy-change (2. order) : 0.1244741E+02  (-0.1679187E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.1869617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.223378      0.000000     -0.634216 electrons x Angstroem
 Tr[quadrupol]     -7603.703519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010041 eV
 added-field ion interaction         14.281278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55644E+01    rms(broyden)= 0.55644E+01
  rms(prec ) = 0.65434E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2305
  1.0876  0.6006  0.6006  0.6069  0.4704  0.4704  0.2948  0.2948  0.3397  0.3397
  0.1905  0.1905  0.3222  0.3222  0.1429  0.1429  0.2894  0.2894  0.0952  0.1743
  0.1743  0.1755  0.1755  0.1357  0.1357  0.0701  0.0701  0.0088  0.1223  0.1223
  0.1417  0.0251  0.1027  0.0914  0.0914  0.0923  0.0405  0.0505  0.0646  0.0646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       241.02809042
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687788.01964462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1673.92988457
  PAW double counting   =     41657.73091370   -41755.64057235
  entropy T*S    EENTRO =        -0.35010397
  eigenvalues    EBANDS =     -9407.33863420
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.62574969 eV

  energy without entropy =    -1008.27564572  energy(sigma->0) =    -1008.45069770


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




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


    POTLOK:  cpu time      0.4145: real time      0.4170
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     89.0554: real time     89.9436
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.5939: real time      2.6165
    MIXING:  cpu time      0.0436: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time     92.1131: real time     93.0269

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) :-0.6274946E+02  (-0.8474845E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.1600074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.305790      0.000000     -3.707404 electrons x Angstroem
 Tr[quadrupol]     -7604.557405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.343107 eV
 added-field ion interaction         83.483355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83687E+01    rms(broyden)= 0.83687E+01
  rms(prec ) = 0.11487E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2375
  1.0747  0.7339  0.7339  0.6676  0.5009  0.5009  0.2697  0.2697  0.3366  0.3366
  0.1818  0.1818  0.1748  0.1748  0.3069  0.3069  0.0952  0.2378  0.2378  0.2495
  0.2495  0.1752  0.1752  0.0669  0.0669  0.1346  0.1346  0.1219  0.1219  0.1488
  0.0140  0.0235  0.1317  0.0370  0.0914  0.0914  0.1028  0.0964  0.0521  0.0675
  0.0645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       309.89710080
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687807.10936993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1681.47027049
  PAW double counting   =     41979.23984837   -42077.78098581
  entropy T*S    EENTRO =        -0.35484056
  eigenvalues    EBANDS =     -9526.77154626
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1071.37520614 eV

  energy without entropy =    -1071.02036558  energy(sigma->0) =    -1071.19778586


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




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


    POTLOK:  cpu time      0.4148: real time      0.4176
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     82.5260: real time     83.3727
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.5639: real time      2.5839
    MIXING:  cpu time      0.0456: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time     85.5555: real time     86.4254

 eigenvalue-minimisations  :  7480
 total energy-change (2. order) : 0.1946644E+02  (-0.3384593E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.2323254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409439      0.000000     -4.001684 electrons x Angstroem
 Tr[quadrupol]     -7609.565751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.399738 eV
 added-field ion interaction         90.109941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76752E+01    rms(broyden)= 0.76752E+01
  rms(prec ) = 0.10102E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2415
  1.0746  0.7599  0.7599  0.7317  0.5100  0.5100  0.3324  0.3324  0.2544  0.2544
  0.1923  0.1923  0.1761  0.1761  0.3271  0.3271  0.2642  0.2642  0.2570  0.2570
  0.0953  0.1733  0.1733  0.0695  0.0695  0.1339  0.1339  0.1569  0.1569  0.0057
  0.1227  0.1227  0.1416  0.0230  0.0937  0.0937  0.1027  0.0984  0.0400  0.0511
  0.0654  0.0654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       316.46705562
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687761.61105794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1680.96074843
  PAW double counting   =     41852.61978551   -41950.83793676
  entropy T*S    EENTRO =        -0.27367024
  eigenvalues    EBANDS =     -9559.26800492
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1051.90876354 eV

  energy without entropy =    -1051.63509330  energy(sigma->0) =    -1051.77192842


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




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


    POTLOK:  cpu time      0.4174: real time      0.4201
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     81.8093: real time     82.6242
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.5723: real time      2.5934
    MIXING:  cpu time      0.0477: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time     84.8534: real time     85.6926

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.2076293E+02  (-0.3120352E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       15.2633609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398732      0.000000     -3.971286 electrons x Angstroem
 Tr[quadrupol]     -7615.732573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.393688 eV
 added-field ion interaction         89.425438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66476E+01    rms(broyden)= 0.66476E+01
  rms(prec ) = 0.80326E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2467
  1.0869  0.8407  0.7822  0.7822  0.5351  0.5351  0.3321  0.3321  0.2566  0.2566
  0.1773  0.1773  0.1852  0.1852  0.3092  0.3092  0.3190  0.3190  0.2762  0.2762
  0.0956  0.1757  0.1757  0.1725  0.1725  0.1342  0.1342  0.0671  0.0671  0.1456
  0.1190  0.1190  0.0056  0.0228  0.0396  0.1223  0.0945  0.0945  0.1024  0.0918
  0.0521  0.0655  0.0655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       315.78860323
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687755.50632560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1682.45712929
  PAW double counting   =     41883.82994199   -41981.79054814
  entropy T*S    EENTRO =        -0.32148572
  eigenvalues    EBANDS =     -9545.63746637
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1031.14583455 eV

  energy without entropy =    -1030.82434883  energy(sigma->0) =    -1030.98509169


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




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


    POTLOK:  cpu time      0.4146: real time      0.4174
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     79.2460: real time     80.0096
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.6055: real time      2.6277
    MIXING:  cpu time      0.0501: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     82.3225: real time     83.1115

 eigenvalue-minimisations  :  7272
 total energy-change (2. order) : 0.1884511E+02  (-0.1858460E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.9638093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.498213      0.000000     -4.253732 electrons x Angstroem
 Tr[quadrupol]     -7622.337189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.451680 eV
 added-field ion interaction         95.785553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50944E+01    rms(broyden)= 0.50944E+01
  rms(prec ) = 0.59031E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2484
  1.0911  0.7970  0.7970  0.7002  0.5308  0.5308  0.2652  0.2652  0.3332  0.3332
  0.4152  0.4152  0.1831  0.1831  0.1828  0.1828  0.2927  0.2927  0.2798  0.2798
  0.0952  0.2286  0.2286  0.1705  0.1705  0.0698  0.0698  0.1351  0.1351  0.0001
  0.1209  0.1209  0.0271  0.1383  0.1383  0.1223  0.0386  0.1074  0.0931  0.0931
  0.0893  0.0521  0.0662  0.0662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.09072723
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687765.10582113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1685.39720093
  PAW double counting   =     41940.39436079   -42038.27114599
  entropy T*S    EENTRO =        -0.44078272
  eigenvalues    EBANDS =     -9526.39958205
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.30072618 eV

  energy without entropy =    -1011.85994346  energy(sigma->0) =    -1012.08033482


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




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


    POTLOK:  cpu time      0.4162: real time      0.4189
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     78.8772: real time     79.6230
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.6721: real time      2.7043
    MIXING:  cpu time      0.0477: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time     82.0190: real time     82.8001

 eigenvalue-minimisations  :  7264
 total energy-change (2. order) :-0.8647936E+01  (-0.1211350E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.9818312 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.549003      0.000000     -4.397933 electrons x Angstroem
 Tr[quadrupol]     -7624.670509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.482823 eV
 added-field ion interaction         99.032685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59800E+01    rms(broyden)= 0.59800E+01
  rms(prec ) = 0.74604E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2664
  1.1044  0.7242  0.6468  0.6468  0.6527  0.6527  0.5047  0.5047  0.2837  0.2837
  0.2255  0.2255  0.1902  0.3307  0.3307  0.2258  0.2258  0.0950  0.2468  0.2468
  0.2496  0.2496  0.1684  0.1684  0.0032  0.0083  0.1613  0.1613  0.1194  0.1194
  0.1072  0.1072  0.0484  0.0607  0.0607  0.0839  0.0839  0.1214  0.1127  0.1127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.30671605
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687770.54953912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1686.29907229
  PAW double counting   =     41926.98737521   -42024.68749359
  entropy T*S    EENTRO =        -0.46025949
  eigenvalues    EBANDS =     -9533.87885010
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.94866199 eV

  energy without entropy =    -1020.48840250  energy(sigma->0) =    -1020.71853225


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




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


    POTLOK:  cpu time      0.4164: real time      0.4189
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     82.4299: real time     83.2732
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4522: real time      2.4726
    MIXING:  cpu time      0.0461: real time      0.0464
    --------------------------------------------
      LOOP:  cpu time     85.3510: real time     86.2175

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) :-0.1776038E+03  (-0.6371192E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.4565351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.625803      0.000000     -7.455189 electrons x Angstroem
 Tr[quadrupol]     -7610.063501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.387419 eV
 added-field ion interaction        167.875991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10110E+02    rms(broyden)= 0.10110E+02
  rms(prec ) = 0.14760E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2738
  1.0719  1.0719  0.8703  0.6279  0.6279  0.5189  0.5189  0.5140  0.2825  0.2825
  0.2295  0.2295  0.1896  0.2293  0.2293  0.3176  0.3176  0.0959  0.2864  0.2864
  0.2061  0.2061  0.0172  0.1627  0.1627  0.1736  0.1736  0.0271  0.1385  0.1385
  0.0407  0.1047  0.1047  0.0576  0.0624  0.1150  0.1150  0.0916  0.0916  0.1206
  0.1159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       393.24542542
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687752.33780727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1691.85608447
  PAW double counting   =     42179.25894760   -42276.65386389
  entropy T*S    EENTRO =        -0.17979788
  eigenvalues    EBANDS =     -9803.77577130
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1198.55246609 eV

  energy without entropy =    -1198.37266821  energy(sigma->0) =    -1198.46256715


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




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


    POTLOK:  cpu time      0.4129: real time      0.4157
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     79.5785: real time     80.3664
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4637: real time      2.4828
    MIXING:  cpu time      0.0451: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time     82.5068: real time     83.3170

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) :-0.4476915E+01  (-0.5234657E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.4494600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.694661      0.000000     -7.650691 electrons x Angstroem
 Tr[quadrupol]     -7610.394302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.461139 eV
 added-field ion interaction        172.278316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10135E+02    rms(broyden)= 0.10135E+02
  rms(prec ) = 0.14779E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2756
  1.2362  1.0147  0.6748  0.6748  0.6260  0.6260  0.5409  0.5409  0.2823  0.2823
  0.2217  0.2217  0.1848  0.2847  0.2847  0.3296  0.3296  0.0932  0.2526  0.2526
  0.1708  0.1708  0.2459  0.2459  0.0104  0.0104  0.1363  0.1363  0.1629  0.1629
  0.1294  0.1294  0.1122  0.1122  0.0537  0.0669  0.0669  0.0731  0.0951  0.0951
  0.1216  0.1115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       397.57402988
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687746.61899826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1692.21883401
  PAW double counting   =     42177.98419553   -42275.36782077
  entropy T*S    EENTRO =        -0.18140758
  eigenvalues    EBANDS =     -9818.67253022
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1203.02938063 eV

  energy without entropy =    -1202.84797305  energy(sigma->0) =    -1202.93867684


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




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


    POTLOK:  cpu time      0.4166: real time      0.4193
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     88.5206: real time     89.3548
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4672: real time      2.4865
    MIXING:  cpu time      0.0468: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time     91.4580: real time     92.3146

 eigenvalue-minimisations  :  8280
 total energy-change (2. order) :-0.3417956E+00  (-0.2581854E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.4738874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.959786      0.000000     -8.403433 electrons x Angstroem
 Tr[quadrupol]     -7614.045507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.762803 eV
 added-field ion interaction        189.228550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10137E+02    rms(broyden)= 0.10137E+02
  rms(prec ) = 0.14751E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2815
  1.2270  0.9939  0.7177  0.7177  0.5997  0.5997  0.5592  0.5592  0.3590  0.3590
  0.2571  0.3361  0.3361  0.1952  0.2027  0.3287  0.3287  0.0952  0.2436  0.2436
  0.1963  0.1963  0.2481  0.2481  0.0080  0.1646  0.1646  0.0178  0.1621  0.1621
  0.1239  0.1239  0.1081  0.1081  0.0504  0.0596  0.0596  0.1282  0.1282  0.0852
  0.0852  0.1075  0.1106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       414.22260089
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687737.97079723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1692.90385381
  PAW double counting   =     42148.75462532   -42246.15058100
  entropy T*S    EENTRO =        -0.14612102
  eigenvalues    EBANDS =     -9845.01907377
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1203.37117622 eV

  energy without entropy =    -1203.22505520  energy(sigma->0) =    -1203.29811571


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




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


    POTLOK:  cpu time      0.4148: real time      0.4179
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     85.8868: real time     86.7949
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4892: real time      2.5091
    MIXING:  cpu time      0.0491: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     88.8456: real time     89.7772

 eigenvalue-minimisations  :  7896
 total energy-change (2. order) :-0.4132191E+01  (-0.2236238E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.4569911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.087324      0.000000     -8.765539 electrons x Angstroem
 Tr[quadrupol]     -7615.401076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.917995 eV
 added-field ion interaction        197.382467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10132E+02    rms(broyden)= 0.10132E+02
  rms(prec ) = 0.14786E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2895
  1.2014  0.8645  0.8645  0.8549  0.5890  0.5890  0.5315  0.5315  0.5238  0.5238
  0.3494  0.3494  0.2647  0.2036  0.1967  0.3375  0.3375  0.0965  0.2370  0.2370
  0.2542  0.2542  0.2209  0.2209  0.1787  0.1787  0.0156  0.0156  0.1654  0.1654
  0.1247  0.1247  0.1049  0.1049  0.1258  0.1258  0.0518  0.0600  0.0600  0.0686
  0.1005  0.1005  0.1192  0.1151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       422.22132503
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687727.83610716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1693.09574571
  PAW double counting   =     42125.11761438   -42222.51087396
  entropy T*S    EENTRO =        -0.17543671
  eigenvalues    EBANDS =     -9867.44995086
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1207.50336680 eV

  energy without entropy =    -1207.32793009  energy(sigma->0) =    -1207.41564844


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




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


    POTLOK:  cpu time      0.4153: real time      0.4188
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     82.4533: real time     83.2462
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4929: real time      2.5118
    MIXING:  cpu time      0.0489: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time     85.4161: real time     86.2318

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) : 0.4089915E-01  (-0.1869970E-01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.4627543 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.103965      0.000000     -8.812789 electrons x Angstroem
 Tr[quadrupol]     -7615.595047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.938728 eV
 added-field ion interaction        198.446430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10135E+02    rms(broyden)= 0.10135E+02
  rms(prec ) = 0.14786E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3037
  1.3876  1.0922  0.8280  0.8280  0.7393  0.7393  0.4923  0.4923  0.4670  0.4670
  0.2486  0.2166  0.1918  0.1918  0.3279  0.2211  0.2211  0.2691  0.2691  0.0078
  0.0260  0.0260  0.1658  0.1658  0.2193  0.1952  0.1952  0.1206  0.1206  0.0561
  0.0627  0.0709  0.0806  0.1585  0.1585  0.1077  0.1333  0.1202  0.1202  0.1457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       423.26455544
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687726.15565507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1693.14613457
  PAW double counting   =     42122.34284512   -42219.73727365
  entropy T*S    EENTRO =        -0.17611727
  eigenvalues    EBANDS =     -9870.18127355
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1207.46246765 eV

  energy without entropy =    -1207.28635038  energy(sigma->0) =    -1207.37440901


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




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


    POTLOK:  cpu time      0.4138: real time      0.4173
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     82.6168: real time     83.4167
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.4830: real time      2.5142
    MIXING:  cpu time      0.0438: real time      0.0442
    --------------------------------------------
      LOOP:  cpu time     85.5627: real time     86.3977

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) : 0.5767985E+02  (-0.2046733E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.3799194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.998450      0.000000     -5.674006 electrons x Angstroem
 Tr[quadrupol]     -7604.224721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.803655 eV
 added-field ion interaction        127.767298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99399E+01    rms(broyden)= 0.99399E+01
  rms(prec ) = 0.14604E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3110
  1.5411  1.1447  0.7274  0.7274  0.7156  0.7156  0.5153  0.5153  0.4882  0.4882
  0.2467  0.2098  0.2098  0.2124  0.4326  0.4326  0.2750  0.2750  0.2134  0.2134
  0.0065  0.0324  0.0324  0.1685  0.1685  0.1946  0.1946  0.2107  0.1202  0.1202
  0.0550  0.0617  0.0701  0.0815  0.1589  0.1589  0.1414  0.1072  0.1246  0.1246
  0.1183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       353.72049567
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687811.35292880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1688.04938789
  PAW double counting   =     42279.89582238   -42377.50597404
  entropy T*S    EENTRO =        -0.14163609
  eigenvalues    EBANDS =     -9652.48210321
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1149.78261943 eV

  energy without entropy =    -1149.64098334  energy(sigma->0) =    -1149.71180138


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4143: real time      0.4168
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     73.3970: real time     74.1277
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4847: real time      2.5043
    MIXING:  cpu time      0.0470: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time     76.3494: real time     77.1026

 eigenvalue-minimisations  :  6568
 total energy-change (2. order) :-0.3067972E+01  (-0.7091804E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.3826047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.098245      0.000000     -5.957345 electrons x Angstroem
 Tr[quadrupol]     -7604.368577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.885923 eV
 added-field ion interaction        134.147535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99741E+01    rms(broyden)= 0.99741E+01
  rms(prec ) = 0.14680E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3229
  1.5446  1.1581  1.0595  0.6949  0.6949  0.6575  0.6575  0.6431  0.4818  0.4818
  0.2193  0.2193  0.2364  0.2164  0.4010  0.4010  0.3279  0.3279  0.2264  0.2264
  0.0062  0.0320  0.0320  0.2493  0.1593  0.1593  0.1953  0.1953  0.2097  0.1196
  0.1196  0.0541  0.0630  0.0715  0.0803  0.1592  0.1592  0.1463  0.1084  0.1261
  0.1210  0.1210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       360.01846555
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687815.38521643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1687.64830065
  PAW double counting   =     42285.39892795   -42383.01637140
  entropy T*S    EENTRO =        -0.16120233
  eigenvalues    EBANDS =     -9657.38781203
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1152.85059128 eV

  energy without entropy =    -1152.68938895  energy(sigma->0) =    -1152.76999012


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4129: real time      0.4155
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     93.9296: real time     95.0684
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4920: real time      2.5109
    MIXING:  cpu time      0.0479: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time     96.8901: real time     98.0510

 eigenvalue-minimisations  :  8800
 total energy-change (2. order) : 0.1119823E+02  (-0.7504842E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.3065472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.158113      0.000000     -6.127322 electrons x Angstroem
 Tr[quadrupol]     -7605.383032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.937199 eV
 added-field ion interaction        137.975064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98675E+01    rms(broyden)= 0.98675E+01
  rms(prec ) = 0.14465E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3256
  1.5487  1.1972  0.9821  0.7793  0.7793  0.7322  0.7322  0.6065  0.4848  0.4848
  0.2414  0.2240  0.2240  0.2125  0.4029  0.4029  0.3297  0.3297  0.2205  0.2205
  0.2499  0.0062  0.0280  0.0280  0.1596  0.1596  0.1983  0.1983  0.1997  0.1997
  0.1150  0.1150  0.0548  0.0594  0.0719  0.0808  0.1593  0.1593  0.1501  0.1282
  0.1095  0.1180  0.1180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       363.79471924
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687835.76329950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1688.68763550
  PAW double counting   =     42360.25116011   -42458.08347505
  entropy T*S    EENTRO =        -0.16888952
  eigenvalues    EBANDS =     -9630.40452864
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1141.65236110 eV

  energy without entropy =    -1141.48347157  energy(sigma->0) =    -1141.56791634


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4149: real time      0.4179
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     81.9396: real time     82.7580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.5305: real time      2.5505
    MIXING:  cpu time      0.0481: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     84.9392: real time     85.7811

 eigenvalue-minimisations  :  7592
 total energy-change (2. order) :-0.8078449E+01  (-0.4549684E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.2898661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.495913      0.000000     -7.086404 electrons x Angstroem
 Tr[quadrupol]     -7606.114529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.253551 eV
 added-field ion interaction        159.571687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98399E+01    rms(broyden)= 0.98399E+01
  rms(prec ) = 0.14532E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3372
  1.5421  1.0329  0.9924  0.9924  0.8832  0.8832  0.7742  0.7742  0.4928  0.4928
  0.2430  0.2181  0.2181  0.2107  0.4087  0.4087  0.3333  0.3333  0.2239  0.2239
  0.0063  0.0317  0.0317  0.1597  0.1597  0.2531  0.2531  0.1947  0.1947  0.2123
  0.2123  0.1199  0.1199  0.0541  0.0623  0.0718  0.0804  0.1566  0.1566  0.1302
  0.1093  0.1175  0.1175  0.1500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.07498879
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687833.00759217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1688.83321309
  PAW double counting   =     42335.87700222   -42433.80401001
  entropy T*S    EENTRO =        -0.12886816
  eigenvalues    EBANDS =     -9662.60986112
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1149.73081059 eV

  energy without entropy =    -1149.60194243  energy(sigma->0) =    -1149.66637651


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4193
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     83.1353: real time     83.9570
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.5290: real time      2.5493
    MIXING:  cpu time      0.0475: real time      0.0479
    --------------------------------------------
      LOOP:  cpu time     86.1343: real time     86.9796

 eigenvalue-minimisations  :  7736
 total energy-change (2. order) :-0.9700271E+01  (-0.3231380E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.1740066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.906258      0.000000     -8.251458 electrons x Angstroem
 Tr[quadrupol]     -7605.753193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.699619 eV
 added-field ion interaction        185.806391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95534E+01    rms(broyden)= 0.95534E+01
  rms(prec ) = 0.14104E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3607
  1.8815  1.0672  1.0672  1.0652  1.0652  0.8367  0.6811  0.6811  0.2568  0.5009
  0.5009  0.4005  0.4005  0.1443  0.0536  0.0536  0.2200  0.2200  0.2908  0.2566
  0.2566  0.0003  0.2507  0.2507  0.1659  0.1659  0.0235  0.1882  0.1882  0.1163
  0.1163  0.0550  0.0790  0.0922  0.1737  0.1537  0.1537  0.1156  0.1156  0.1238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       410.86362452
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687834.82546511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1690.08494289
  PAW double counting   =     42332.29630381   -42430.41685682
  entropy T*S    EENTRO =        -0.24948561
  eigenvalues    EBANDS =     -9697.21846220
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1159.43108176 eV

  energy without entropy =    -1159.18159615  energy(sigma->0) =    -1159.30633895


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4150: real time      0.4178
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     85.8145: real time     86.6951
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.5372: real time      2.5581
    MIXING:  cpu time      0.0433: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time     88.8185: real time     89.7236

 eigenvalue-minimisations  :  7856
 total energy-change (2. order) : 0.5416800E+02  (-0.1487054E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.0558368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.418937      0.000000     -6.867853 electrons x Angstroem
 Tr[quadrupol]     -7613.101179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.177422 eV
 added-field ion interaction        154.650355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86528E+01    rms(broyden)= 0.86528E+01
  rms(prec ) = 0.12591E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3643
  1.8173  1.1093  1.1093  1.0499  0.9268  0.9268  0.6853  0.6853  0.2536  0.5016
  0.5016  0.5493  0.1284  0.4010  0.4010  0.2206  0.2206  0.0241  0.0241  0.0424
  0.0424  0.2738  0.2738  0.2501  0.2464  0.2464  0.1614  0.1614  0.1895  0.1895
  0.1167  0.1167  0.0544  0.0789  0.1747  0.1609  0.1569  0.0986  0.1341  0.1165
  0.1139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       380.22978657
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687858.28371360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1687.16352481
  PAW double counting   =     42343.12427327   -42441.31986960
  entropy T*S    EENTRO =        -0.31939203
  eigenvalues    EBANDS =     -9585.89200758
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1105.26308140 eV

  energy without entropy =    -1104.94368937  energy(sigma->0) =    -1105.10338538


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4158: real time      0.4184
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     82.3901: real time     83.2044
       DOS:  cpu time      0.0029: real time      0.0083
    CHARGE:  cpu time      2.5820: real time      2.6046
    MIXING:  cpu time      0.0460: real time      0.0464
    --------------------------------------------
      LOOP:  cpu time     85.4414: real time     86.2867

 eigenvalue-minimisations  :  7592
 total energy-change (2. order) : 0.1169106E+02  (-0.1954820E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       14.9159297 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.576771      0.000000     -7.315976 electrons x Angstroem
 Tr[quadrupol]     -7620.706386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.336087 eV
 added-field ion interaction        164.741182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86950E+01    rms(broyden)= 0.86950E+01
  rms(prec ) = 0.12745E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3683
  1.7937  1.2504  1.2504  1.0151  0.9120  0.9120  0.6943  0.6943  0.6229  0.5036
  0.5036  0.2439  0.3998  0.3998  0.1387  0.2274  0.2274  0.0465  0.0465  0.2799
  0.2799  0.2468  0.2468  0.2523  0.2523  0.1622  0.1622  0.0107  0.0107  0.1914
  0.1914  0.1157  0.1157  0.0574  0.1818  0.1546  0.1546  0.0798  0.1009  0.1009
  0.1167  0.1225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       390.16194816
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687889.05731992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1687.10141476
  PAW double counting   =     42356.32074328   -42454.71958596
  entropy T*S    EENTRO =        -0.33773686
  eigenvalues    EBANDS =     -9553.07580640
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1093.57202617 eV

  energy without entropy =    -1093.23428931  energy(sigma->0) =    -1093.40315774


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4140: real time      0.4165
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     87.5822: real time     88.4836
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.5743: real time      2.6021
    MIXING:  cpu time      0.0470: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time     90.6244: real time     91.5565

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) :-0.1661878E+02  (-0.2362213E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       14.9919453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.159102      0.000000     -8.969332 electrons x Angstroem
 Tr[quadrupol]     -7624.218506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.008216 eV
 added-field ion interaction        201.971461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85320E+01    rms(broyden)= 0.85320E+01
  rms(prec ) = 0.12495E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3772
  1.8354  1.3364  1.3364  1.0767  1.0767  0.7488  0.7488  0.6968  0.6968  0.2407
  0.5044  0.5044  0.1287  0.3941  0.3941  0.4131  0.2361  0.2361  0.2883  0.2883
  0.0449  0.0449  0.0160  0.0160  0.2590  0.1614  0.1614  0.2365  0.2365  0.1858
  0.1858  0.0583  0.1157  0.1157  0.0799  0.1870  0.1620  0.1620  0.1037  0.1037
  0.1167  0.1487  0.1373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       426.72009882
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687866.11463501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1686.40272022
  PAW double counting   =     42181.19190375   -42279.51696147
  entropy T*S    EENTRO =        -0.28510424
  eigenvalues    EBANDS =     -9628.62314794
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.19080911 eV

  energy without entropy =    -1109.90570486  energy(sigma->0) =    -1110.04825698


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4140: real time      0.4172
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     77.8093: real time     78.6219
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.5935: real time      2.6223
    MIXING:  cpu time      0.0500: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     80.8752: real time     81.7204

 eigenvalue-minimisations  :  7072
 total energy-change (2. order) : 0.7038564E+01  (-0.4432700E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       15.0117042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.456252      0.000000     -9.813001 electrons x Angstroem
 Tr[quadrupol]     -7625.903181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.403776 eV
 added-field ion interaction        220.969224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85207E+01    rms(broyden)= 0.85207E+01
  rms(prec ) = 0.12467E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3784
  1.8243  1.3688  1.3688  1.0953  1.0953  0.7671  0.7671  0.6986  0.6986  0.5044
  0.5044  0.2313  0.4041  0.4041  0.1406  0.4032  0.2345  0.2345  0.0444  0.0444
  0.0141  0.0141  0.3092  0.2857  0.2857  0.1605  0.1605  0.2079  0.2079  0.2592
  0.2426  0.0569  0.1145  0.1145  0.1804  0.1804  0.1861  0.0796  0.1541  0.1541
  0.1028  0.1028  0.1169  0.1235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       445.32230197
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687858.49051898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1687.25799964
  PAW double counting   =     42168.05612867   -42266.23802175
  entropy T*S    EENTRO =        -0.25395494
  eigenvalues    EBANDS =     -9648.84049694
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1103.15224557 eV

  energy without entropy =    -1102.89829063  energy(sigma->0) =    -1103.02526810


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4153: real time      0.4182
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     85.5289: real time     86.4468
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.6906: real time      2.7158
    MIXING:  cpu time      0.0491: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time     88.6899: real time     89.6363

 eigenvalue-minimisations  :  7864
 total energy-change (2. order) : 0.5537344E+01  (-0.1313206E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       15.0785884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.690237      0.000000    -10.477333 electrons x Angstroem
 Tr[quadrupol]     -7628.597628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.740260 eV
 added-field ion interaction        235.928658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86201E+01    rms(broyden)= 0.86201E+01
  rms(prec ) = 0.12455E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4105
  1.9380  1.4191  1.4191  1.0110  1.0110  0.7659  0.7659  0.6885  0.6885  0.6783
  0.4861  0.4861  0.3997  0.3997  0.2226  0.2226  0.0222  0.0222  0.2885  0.2885
  0.2703  0.2307  0.2307  0.1516  0.1516  0.2355  0.2240  0.1939  0.1939  0.0573
  0.1134  0.1134  0.1855  0.1603  0.0783  0.1471  0.0989  0.1266  0.1177  0.1177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       459.94525085
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687854.41379599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1687.28335101
  PAW double counting   =     42076.43723942   -42174.43585539
  entropy T*S    EENTRO =        -0.33934903
  eigenvalues    EBANDS =     -9662.12605931
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.61490170 eV

  energy without entropy =    -1097.27555266  energy(sigma->0) =    -1097.44522718


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4163
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     75.7995: real time     76.5691
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.6773: real time      2.6986
    MIXING:  cpu time      0.0440: real time      0.0444
    --------------------------------------------
      LOOP:  cpu time     78.9420: real time     79.7357

 eigenvalue-minimisations  :  6848
 total energy-change (2. order) : 0.8310091E+02  (-0.2398841E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.7337801 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.391500      0.000000     -6.789956 electrons x Angstroem
 Tr[quadrupol]     -7627.055269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.150864 eV
 added-field ion interaction        152.896259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64740E+01    rms(broyden)= 0.64740E+01
  rms(prec ) = 0.86219E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4064
  1.9404  1.4241  1.4241  1.0165  1.0165  0.7649  0.7649  0.6950  0.6950  0.6772
  0.4875  0.4875  0.4048  0.4048  0.0322  0.0322  0.2344  0.2344  0.2910  0.2910
  0.2821  0.1709  0.1709  0.2388  0.2388  0.0515  0.1188  0.1188  0.2124  0.2124
  0.1788  0.1788  0.0743  0.1879  0.1796  0.1102  0.1102  0.1034  0.1144  0.1504
  0.1422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.50224842
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687870.91270424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1684.44402123
  PAW double counting   =     42189.23795845   -42287.10809839
  entropy T*S    EENTRO =        -0.39193994
  eigenvalues    EBANDS =     -9478.31979110
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.51398881 eV

  energy without entropy =    -1014.12204887  energy(sigma->0) =    -1014.31801884


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4076: real time      0.4159
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     79.9451: real time     80.8021
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.6395: real time      2.6596
    MIXING:  cpu time      0.0458: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time     83.0464: real time     83.9322

 eigenvalue-minimisations  :  7336
 total energy-change (2. order) : 0.4139615E+01  (-0.5451642E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       14.6787594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.455530      0.000000     -6.971748 electrons x Angstroem
 Tr[quadrupol]     -7627.559935

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.213315 eV
 added-field ion interaction        156.989862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62241E+01    rms(broyden)= 0.62241E+01
  rms(prec ) = 0.82881E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4086
  1.9625  1.4412  1.4412  1.0417  1.0417  0.7632  0.7632  0.6898  0.6898  0.6869
  0.5051  0.5051  0.3881  0.3881  0.3478  0.3478  0.2944  0.2944  0.0217  0.0217
  0.3102  0.1480  0.1480  0.1881  0.1881  0.2506  0.0523  0.2146  0.2146  0.1839
  0.1839  0.2096  0.1098  0.1098  0.1863  0.0756  0.1611  0.1531  0.1100  0.1100
  0.1055  0.1132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       382.53340038
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687874.99878943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1684.54095840
  PAW double counting   =     42205.43559086   -42303.34290621
  entropy T*S    EENTRO =        -0.42347858
  eigenvalues    EBANDS =     -9474.15346615
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.37437396 eV

  energy without entropy =    -1009.95089537  energy(sigma->0) =    -1010.16263467


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4205
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     85.2541: real time     86.1595
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      2.6087: real time      2.6293
    MIXING:  cpu time      0.0475: real time      0.0479
    --------------------------------------------
      LOOP:  cpu time     88.3343: real time     89.2638

 eigenvalue-minimisations  :  7792
 total energy-change (2. order) :-0.1392185E+02  (-0.1281462E+01)
 number of electron     480.0000000 magnetization 
 augmentation part       14.7235780 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.687504      0.000000     -7.630371 electrons x Angstroem
 Tr[quadrupol]     -7627.314522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.453388 eV
 added-field ion interaction        171.820736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67966E+01    rms(broyden)= 0.67966E+01
  rms(prec ) = 0.92981E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4167
  1.9620  1.4641  1.4641  1.0421  1.0421  0.8261  0.8261  0.8162  0.5977  0.5977
  0.5207  0.5207  0.5885  0.4187  0.4187  0.3633  0.3633  0.3157  0.0190  0.0190
  0.2242  0.2242  0.1467  0.1467  0.2628  0.2303  0.2303  0.2377  0.0565  0.1122
  0.1122  0.1829  0.1829  0.1868  0.1868  0.1843  0.1617  0.1537  0.0761  0.1077
  0.1077  0.1052  0.1127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       397.12420186
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687876.77482695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1684.84229577
  PAW double counting   =     42173.12638821   -42270.85099481
  entropy T*S    EENTRO =        -0.52614721
  eigenvalues    EBANDS =     -9501.27145423
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1024.29622060 eV

  energy without entropy =    -1023.77007339  energy(sigma->0) =    -1024.03314699


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4200
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     85.4891: real time     86.3632
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.5960: real time      2.6161
    MIXING:  cpu time      0.0481: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     88.5560: real time     89.4532

 eigenvalue-minimisations  :  7992
 total energy-change (2. order) : 0.2236619E+01  (-0.5142886E+00)
 number of electron     480.0000000 magnetization 
 augmentation part       14.7876738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.762510      0.000000     -7.843326 electrons x Angstroem
 Tr[quadrupol]     -7626.168677

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.535645 eV
 added-field ion interaction        176.616066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68688E+01    rms(broyden)= 0.68688E+01
  rms(prec ) = 0.92614E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4221
  1.9573  1.5256  1.5256  0.9648  0.9648  0.8598  0.8598  0.8849  0.7653  0.6466
  0.6466  0.5196  0.5196  0.5106  0.3833  0.3833  0.3055  0.3055  0.0206  0.0206
  0.2274  0.2274  0.2805  0.1618  0.1618  0.2400  0.2400  0.2442  0.0526  0.1023
  0.1023  0.2181  0.1934  0.1934  0.1727  0.1727  0.0759  0.1692  0.1692  0.1537
  0.0961  0.1101  0.1101  0.1281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       401.83727486
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687872.51981671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1685.55343125
  PAW double counting   =     42168.42025083   -42265.79057254
  entropy T*S    EENTRO =        -0.47732238
  eigenvalues    EBANDS =     -9509.11716351
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1022.05960142 eV

  energy without entropy =    -1021.58227904  energy(sigma->0) =    -1021.82094023


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4147: real time      0.4174
    SETDIJ:  cpu time      0.0042: real time      0.0044
     EDDAV:  cpu time     78.3942: real time     79.1635
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.6328: real time      2.6531
    MIXING:  cpu time      0.0491: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time     81.4975: real time     82.2904

 eigenvalue-minimisations  :  7208
 total energy-change (2. order) : 0.1643443E+01  (-0.3946536E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       14.7255634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.095596      0.000000     -8.789025 electrons x Angstroem
 Tr[quadrupol]     -7629.326980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.928287 eV
 added-field ion interaction        197.911325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65887E+01    rms(broyden)= 0.65887E+01
  rms(prec ) = 0.89597E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4391
  1.9089  1.5175  1.3728  1.2736  1.0747  0.9451  0.9451  0.6801  0.6801  0.5066
  0.5066  0.5437  0.5437  0.3575  0.3575  0.3503  0.2873  0.2873  0.2948  0.2948
  0.2089  0.2089  0.0497  0.0497  0.2222  0.2222  0.1557  0.1557  0.1929  0.1929
  0.0750  0.1557  0.1557  0.1006  0.1006  0.1028  0.1028  0.1197  0.1197  0.1437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       422.73989114
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -687891.32093613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1686.01571190
  PAW double counting   =     42189.67468126   -42287.06460279
  entropy T*S    EENTRO =        -0.59137186
  eigenvalues    EBANDS =     -9509.90384832
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.41615804 eV

  energy without entropy =    -1019.82478618  energy(sigma->0) =    -1020.12047211


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4139: real time      0.4169
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     83.2109: real time     83.9975
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4976: real time      2.5247
    MIXING:  cpu time      0.0439: real time      0.0443
    --------------------------------------------
      LOOP:  cpu time     86.1725: real time     86.9896

 eigenvalue-minimisations  :  7728
 total energy-change (2. order) : 0.3288213E+02  (-0.7377350E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.3946049 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.970413      0.000000     -8.433606 electrons x Angstroem
 Tr[quadrupol]     -7655.763881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.775484 eV
 added-field ion interaction        189.907980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33886E+01    rms(broyden)= 0.33885E+01
  rms(prec ) = 0.35918E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4427
  1.8820  1.5192  1.5192  1.1416  1.1416  0.9535  0.9535  0.6846  0.6846  0.5850
  0.5850  0.5102  0.5102  0.4384  0.3670  0.3670  0.3401  0.2867  0.2867  0.2986
  0.2487  0.2487  0.2078  0.2078  0.1593  0.1593  0.2020  0.2020  0.0523  0.0523
  0.1862  0.1589  0.1589  0.0757  0.1019  0.1019  0.0963  0.0963  0.1210  0.1210
  0.1367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       414.88934906
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688157.51698447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1699.04597764
  PAW double counting   =     42429.90771260   -42528.95796097
  entropy T*S    EENTRO =        -0.20972799
  eigenvalues    EBANDS =     -9214.72671091
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.53402828 eV

  energy without entropy =     -987.32430029  energy(sigma->0) =     -987.42916428


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4182
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     81.5380: real time     82.3604
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4894: real time      2.5084
    MIXING:  cpu time      0.0455: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time     84.4935: real time     85.3389

 eigenvalue-minimisations  :  7352
 total energy-change (2. order) : 0.1001485E+02  (-0.3242321E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2329442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.656031      0.000000     -7.541012 electrons x Angstroem
 Tr[quadrupol]     -7664.262585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.419546 eV
 added-field ion interaction        169.808546 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25211E+01    rms(broyden)= 0.25211E+01
  rms(prec ) = 0.26569E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4523
  1.8790  1.5645  1.4333  1.2755  1.1616  0.9444  0.9444  0.6917  0.6917  0.6467
  0.6467  0.5123  0.5123  0.5265  0.5265  0.3438  0.3438  0.3116  0.3116  0.3348
  0.3031  0.2185  0.2185  0.0503  0.0503  0.1580  0.1580  0.2311  0.2311  0.2092
  0.2092  0.0753  0.1841  0.1022  0.1022  0.0982  0.0982  0.1584  0.1584  0.1209
  0.1209  0.1378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       395.14585303
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688268.19523505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1701.70785238
  PAW double counting   =     42587.71813364   -42687.21221171
  entropy T*S    EENTRO =        -0.14216244
  eigenvalues    EBANDS =     -9076.57572494
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -977.51917833 eV

  energy without entropy =     -977.37701589  energy(sigma->0) =     -977.44809711


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4145: real time      0.4171
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     79.5904: real time     80.3591
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.5328: real time      2.5531
    MIXING:  cpu time      0.0470: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time     82.5912: real time     83.3832

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) : 0.3377707E+00  (-0.1562702E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1711071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.964426      0.000000     -8.416609 electrons x Angstroem
 Tr[quadrupol]     -7673.161102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.768335 eV
 added-field ion interaction        189.525258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32179E+01    rms(broyden)= 0.32179E+01
  rms(prec ) = 0.36044E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4587
  1.8839  1.6491  1.4339  1.4339  1.0698  1.0106  1.0106  0.8212  0.6857  0.6857
  0.5162  0.5162  0.5672  0.5672  0.4669  0.3629  0.3629  0.3967  0.3161  0.2766
  0.2766  0.2876  0.2876  0.2016  0.2016  0.0513  0.0513  0.2462  0.2462  0.1529
  0.1529  0.0758  0.0940  0.0940  0.1041  0.1041  0.1199  0.1199  0.1525  0.1525
  0.1518  0.1834  0.1834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       414.51377618
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688394.56810349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.71913148
  PAW double counting   =     42788.23421469   -42888.11397325
  entropy T*S    EENTRO =        -0.35539213
  eigenvalues    EBANDS =     -8971.64537783
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -977.18140758 eV

  energy without entropy =     -976.82601546  energy(sigma->0) =     -977.00371152


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4133: real time      0.4168
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     81.9622: real time     82.7648
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.5393: real time      2.5593
    MIXING:  cpu time      0.0489: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time     84.9700: real time     85.7965

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.6162765E+01  (-0.2041471E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1212685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.718220      0.000000     -7.717578 electrons x Angstroem
 Tr[quadrupol]     -7682.629160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.486799 eV
 added-field ion interaction        173.784479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27379E+01    rms(broyden)= 0.27379E+01
  rms(prec ) = 0.30024E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4629
  1.8936  1.6893  1.4582  1.4582  1.1245  1.0159  1.0159  0.8959  0.7358  0.7358
  0.5179  0.5179  0.5477  0.5477  0.4841  0.4841  0.3434  0.3434  0.3449  0.3103
  0.3103  0.2559  0.2559  0.2042  0.2042  0.2587  0.2404  0.2404  0.0570  0.0570
  0.1483  0.1483  0.2026  0.0768  0.0768  0.0972  0.1058  0.1058  0.1205  0.1205
  0.1503  0.1503  0.1587  0.1587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       399.05453258
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688498.83690521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1706.12808576
  PAW double counting   =     42930.46126152   -43030.38649562
  entropy T*S    EENTRO =        -0.30912382
  eigenvalues    EBANDS =     -8847.16431479
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -971.01864282 eV

  energy without entropy =     -970.70951899  energy(sigma->0) =     -970.86408091


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4173
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     83.4146: real time     84.2318
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4910: real time      2.5107
    MIXING:  cpu time      0.0481: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     86.3741: real time     87.2141

 eigenvalue-minimisations  :  7600
 total energy-change (2. order) : 0.3183748E+01  (-0.1769592E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0891353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.582185      0.000000     -7.331348 electrons x Angstroem
 Tr[quadrupol]     -7687.675831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.341708 eV
 added-field ion interaction        165.087337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21113E+01    rms(broyden)= 0.21113E+01
  rms(prec ) = 0.23905E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4440
  1.7752  1.7511  1.4579  1.4579  0.9771  0.8937  0.8937  0.6285  0.6285  0.4978
  0.4978  0.4798  0.4798  0.3639  0.3639  0.2960  0.2960  0.3032  0.3032  0.2944
  0.2645  0.2645  0.1831  0.1831  0.2235  0.2235  0.2130  0.1915  0.1377  0.1377
  0.0687  0.0988  0.0988  0.0914  0.0914  0.0938  0.1272  0.1272  0.1461  0.1561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       390.50248229
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688568.17953422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1706.96680350
  PAW double counting   =     43025.86569537   -43125.88144076
  entropy T*S    EENTRO =        -0.32517209
  eigenvalues    EBANDS =     -8766.81804580
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -967.83489495 eV

  energy without entropy =     -967.50972286  energy(sigma->0) =     -967.67230890


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4152: real time      0.4182
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     80.8694: real time     81.6733
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.5174: real time      2.5434
    MIXING:  cpu time      0.0442: real time      0.0446
    --------------------------------------------
      LOOP:  cpu time     83.8527: real time     84.6859

 eigenvalue-minimisations  :  7424
 total energy-change (2. order) : 0.6338230E+01  (-0.1654838E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1059009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.100983      0.000000     -5.965118 electrons x Angstroem
 Tr[quadrupol]     -7694.856107

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.888236 eV
 added-field ion interaction        134.322571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12552E+01    rms(broyden)= 0.12552E+01
  rms(prec ) = 0.13396E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4544
  1.7835  1.7572  1.4905  1.4905  1.0706  1.0706  0.7895  0.7895  0.4995  0.4995
  0.5260  0.5260  0.5509  0.3589  0.3589  0.3975  0.2975  0.2975  0.3153  0.3153
  0.3092  0.2587  0.2587  0.2739  0.1764  0.1764  0.2098  0.1994  0.1994  0.1361
  0.1361  0.0698  0.0982  0.0982  0.0938  0.0938  0.0966  0.1280  0.1280  0.1569
  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       360.19118804
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688652.40536819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1706.65547491
  PAW double counting   =     43148.43781216   -43248.51818694
  entropy T*S    EENTRO =        -0.24375680
  eigenvalues    EBANDS =     -8645.64814527
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -961.49666532 eV

  energy without entropy =     -961.25290852  energy(sigma->0) =     -961.37478692


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4207
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     78.4119: real time     79.1953
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.5502: real time      2.5706
    MIXING:  cpu time      0.0455: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time     81.4326: real time     82.2398

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) : 0.8875962E+00  (-0.4444115E+00)
 number of electron     479.9999998 magnetization 
 augmentation part       14.0215273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.255675      0.000000     -6.404321 electrons x Angstroem
 Tr[quadrupol]     -7703.174570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.023850 eV
 added-field ion interaction        144.212539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19040E+01    rms(broyden)= 0.19040E+01
  rms(prec ) = 0.22481E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4555
  1.7959  1.7092  1.4900  1.4900  1.0789  1.0789  0.8015  0.7188  0.7188  0.5711
  0.5711  0.4884  0.4884  0.3722  0.3722  0.2962  0.2962  0.3512  0.3512  0.3263
  0.3263  0.2647  0.2647  0.2729  0.2729  0.1812  0.1812  0.2205  0.1999  0.1999
  0.1372  0.1372  0.0671  0.0996  0.0996  0.0919  0.0919  0.0976  0.1294  0.1294
  0.1441  0.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       369.94554184
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688736.61923603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.85842301
  PAW double counting   =     43261.99720021   -43361.94171667
  entropy T*S    EENTRO =        -0.32469031
  eigenvalues    EBANDS =     -8571.55890790
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -960.60906907 eV

  energy without entropy =     -960.28437876  energy(sigma->0) =     -960.44672392


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4176: real time      0.4205
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     80.9271: real time     81.7280
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.5545: real time      2.5743
    MIXING:  cpu time      0.0487: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time     83.9537: real time     84.7778

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) : 0.1433960E+01  (-0.3138734E+00)
 number of electron     479.9999998 magnetization 
 augmentation part       14.0262939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.315943      0.000000     -6.575432 electrons x Angstroem
 Tr[quadrupol]     -7704.872598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.079292 eV
 added-field ion interaction        148.065623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13139E+01    rms(broyden)= 0.13139E+01
  rms(prec ) = 0.15850E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4660
  1.7965  1.6726  1.5234  1.5234  1.2646  1.0511  1.0511  0.7511  0.6192  0.6192
  0.5707  0.5707  0.4905  0.4905  0.3607  0.3607  0.3542  0.3542  0.2959  0.2959
  0.3228  0.3228  0.3158  0.2519  0.2206  0.2206  0.1882  0.1882  0.2149  0.2021
  0.2021  0.1364  0.1364  0.0695  0.0977  0.0977  0.0916  0.0916  0.0916  0.1292
  0.1292  0.1445  0.1572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       373.74318499
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688745.34852574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.34062536
  PAW double counting   =     43233.43665853   -43333.26586178
  entropy T*S    EENTRO =        -0.45583342
  eigenvalues    EBANDS =     -8564.65967350
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.17510881 eV

  energy without entropy =     -958.71927539  energy(sigma->0) =     -958.94719210


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4166
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     81.8117: real time     83.5467
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.5573: real time      2.5835
    MIXING:  cpu time      0.0485: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time     84.8375: real time     86.6020

 eigenvalue-minimisations  :  7504
 total energy-change (2. order) : 0.1577561E+00  (-0.4387282E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0291699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.316623      0.000000     -6.577364 electrons x Angstroem
 Tr[quadrupol]     -7711.397226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.079926 eV
 added-field ion interaction        148.109111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20632E+01    rms(broyden)= 0.20632E+01
  rms(prec ) = 0.24646E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4745
  1.7978  1.7978  1.4423  1.4423  1.2731  1.2731  1.0302  0.8759  0.7147  0.6380
  0.6380  0.4940  0.4940  0.4454  0.4454  0.4610  0.3700  0.3700  0.3319  0.3319
  0.2864  0.2864  0.3134  0.2982  0.2982  0.2667  0.2213  0.1914  0.1914  0.1665
  0.1665  0.0686  0.0977  0.0977  0.1189  0.1189  0.0897  0.0897  0.0935  0.1546
  0.1546  0.1611  0.1400  0.1400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       373.78603859
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688799.89535494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.33499521
  PAW double counting   =     43256.73235951   -43356.45584146
  entropy T*S    EENTRO =        -0.30659049
  eigenvalues    EBANDS =     -8510.24727589
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.01735269 eV

  energy without entropy =     -958.71076221  energy(sigma->0) =     -958.86405745


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4121: real time      0.4282
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     81.1685: real time     81.9621
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.5464: real time      2.5657
    MIXING:  cpu time      0.0480: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time     84.1823: real time     85.0117

 eigenvalue-minimisations  :  7448
 total energy-change (2. order) : 0.1864546E+01  (-0.4565864E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0546805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.442123      0.000000     -6.933683 electrons x Angstroem
 Tr[quadrupol]     -7714.600436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.200102 eV
 added-field ion interaction        156.132716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12510E+01    rms(broyden)= 0.12510E+01
  rms(prec ) = 0.14411E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4621
  1.8642  1.6356  1.5710  1.2478  1.2478  0.9383  0.7704  0.7704  0.7270  0.7270
  0.5272  0.5272  0.4886  0.4886  0.3496  0.3496  0.2977  0.2977  0.3151  0.3151
  0.2281  0.2281  0.2788  0.0439  0.0680  0.0680  0.2299  0.2154  0.1591  0.1591
  0.0867  0.1031  0.1031  0.1300  0.1300  0.1771  0.1771  0.1357  0.1357  0.1726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       381.68946679
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688824.39714030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.21769126
  PAW double counting   =     43225.53824953   -43325.13796490
  entropy T*S    EENTRO =        -0.33464900
  eigenvalues    EBANDS =     -8491.76277674
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -957.15280660 eV

  energy without entropy =     -956.81815760  energy(sigma->0) =     -956.98548210


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4152: real time      0.4187
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     83.3201: real time     84.1236
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.5527: real time      2.5724
    MIXING:  cpu time      0.0446: real time      0.0449
    --------------------------------------------
      LOOP:  cpu time     86.3388: real time     87.1659

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) :-0.1774452E+00  (-0.3168887E+00)
 number of electron     479.9999998 magnetization 
 augmentation part       14.0417408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.421877      0.000000     -6.876200 electrons x Angstroem
 Tr[quadrupol]     -7721.615489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.180286 eV
 added-field ion interaction        154.838322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20497E+01    rms(broyden)= 0.20497E+01
  rms(prec ) = 0.24678E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4549
  1.9074  1.6505  1.5750  1.2492  1.2492  0.9407  0.7701  0.7701  0.7442  0.7442
  0.5266  0.5266  0.4870  0.4870  0.3485  0.3485  0.2991  0.2991  0.3112  0.3112
  0.2855  0.2301  0.2301  0.2324  0.0370  0.2178  0.1550  0.1550  0.1777  0.1777
  0.0729  0.0729  0.1696  0.1297  0.1297  0.0729  0.1333  0.1333  0.1008  0.1008
  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       380.41488916
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688904.65159328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.05251409
  PAW double counting   =     43259.13774744   -43358.61899391
  entropy T*S    EENTRO =        -0.53192031
  eigenvalues    EBANDS =     -8411.16721177
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -957.33025182 eV

  energy without entropy =     -956.79833151  energy(sigma->0) =     -957.06429167


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4198
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     73.3537: real time     74.0653
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.5442: real time      2.5632
    MIXING:  cpu time      0.0446: real time      0.0450
    --------------------------------------------
      LOOP:  cpu time     76.3658: real time     77.0995

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) : 0.1007628E+01  (-0.6232332E+00)
 number of electron     479.9999998 magnetization 
 augmentation part       14.0733357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.428626      0.000000     -6.895364 electrons x Angstroem
 Tr[quadrupol]     -7720.717465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.186874 eV
 added-field ion interaction        155.269846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11161E+01    rms(broyden)= 0.11161E+01
  rms(prec ) = 0.13207E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4606
  1.9139  1.5911  1.5911  1.3876  1.3876  0.8797  0.8797  0.7770  0.7770  0.6957
  0.5409  0.5409  0.4937  0.4937  0.4543  0.3465  0.3465  0.3161  0.3161  0.2959
  0.2959  0.0386  0.1763  0.1763  0.2343  0.2343  0.0678  0.0678  0.2186  0.1985
  0.1985  0.1715  0.1715  0.0711  0.1680  0.0880  0.1362  0.1362  0.1043  0.1043
  0.1305  0.1305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       380.83982543
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688891.21003710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.81328644
  PAW double counting   =     43242.24263006   -43341.76440397
  entropy T*S    EENTRO =        -0.39560462
  eigenvalues    EBANDS =     -8423.88263709
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.32262409 eV

  energy without entropy =     -955.92701947  energy(sigma->0) =     -956.12482178


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4161: real time      0.4187
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     83.1243: real time     83.8623
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.5614: real time      2.5813
    MIXING:  cpu time      0.0468: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time     86.1565: real time     86.9173

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) :-0.1050162E+00  (-0.1169390E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0677150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.498093      0.000000     -7.092595 electrons x Angstroem
 Tr[quadrupol]     -7725.090399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.255743 eV
 added-field ion interaction        159.711100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17869E+01    rms(broyden)= 0.17869E+01
  rms(prec ) = 0.21236E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4613
  1.8968  1.8134  1.6797  1.3480  1.3480  0.8787  0.8787  0.7648  0.7648  0.7523
  0.5488  0.5488  0.4962  0.4962  0.4594  0.3572  0.3572  0.2869  0.2869  0.2809
  0.2809  0.2506  0.2506  0.1970  0.1970  0.2406  0.2406  0.0289  0.2021  0.2021
  0.0674  0.0674  0.0754  0.0754  0.1897  0.1225  0.1225  0.1035  0.1035  0.1207
  0.1451  0.1451  0.1632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.21221131
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688921.46773693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.33575450
  PAW double counting   =     43209.31055263   -43308.83985891
  entropy T*S    EENTRO =        -0.38961638
  eigenvalues    EBANDS =     -8397.62326322
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.42764025 eV

  energy without entropy =     -956.03802387  energy(sigma->0) =     -956.23283206


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4131: real time      0.4155
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     77.0841: real time     77.8176
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.5599: real time      2.5793
    MIXING:  cpu time      0.0502: real time      0.0506
    --------------------------------------------
      LOOP:  cpu time     80.1161: real time     80.8721

 eigenvalue-minimisations  :  7004
 total energy-change (2. order) :-0.6575448E+00  (-0.2501631E+00)
 number of electron     479.9999998 magnetization 
 augmentation part       14.0386650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.514365      0.000000     -7.138794 electrons x Angstroem
 Tr[quadrupol]     -7727.440821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.272155 eV
 added-field ion interaction        160.751406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22587E+01    rms(broyden)= 0.22587E+01
  rms(prec ) = 0.26794E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4622
  1.9311  1.7616  1.5364  1.3777  1.3777  0.9845  0.9845  0.7614  0.7614  0.7532
  0.5737  0.5737  0.4984  0.4984  0.4423  0.4423  0.3266  0.3266  0.3477  0.3477
  0.3059  0.3059  0.2089  0.2089  0.0302  0.2302  0.2302  0.2238  0.2238  0.1586
  0.1586  0.1881  0.0555  0.0713  0.0713  0.0949  0.0949  0.0903  0.1064  0.1064
  0.1633  0.1366  0.1366  0.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       386.23610479
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688944.24453018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.41367309
  PAW double counting   =     43208.44485616   -43307.96229715
  entropy T*S    EENTRO =        -0.41550123
  eigenvalues    EBANDS =     -8376.59180729
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -957.08518503 eV

  energy without entropy =     -956.66968381  energy(sigma->0) =     -956.87743442


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4137: real time      0.4171
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     80.2672: real time     81.0198
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.5455: real time      2.5642
    MIXING:  cpu time      0.0478: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time     83.2827: real time     84.0582

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) : 0.1304876E+01  (-0.3767294E+00)
 number of electron     479.9999998 magnetization 
 augmentation part       14.0531398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.535414      0.000000     -7.198556 electrons x Angstroem
 Tr[quadrupol]     -7728.801090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.293544 eV
 added-field ion interaction        162.097133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10082E+01    rms(broyden)= 0.10082E+01
  rms(prec ) = 0.13012E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4586
  1.8422  1.8422  1.5546  1.3416  1.3416  0.9909  0.8364  0.7602  0.7602  0.5275
  0.5275  0.4472  0.4472  0.4702  0.3328  0.3328  0.3026  0.3026  0.2740  0.2740
  0.2948  0.2184  0.2184  0.2212  0.1959  0.1959  0.0416  0.0504  0.0888  0.0888
  0.0695  0.0695  0.1419  0.1419  0.1599  0.1599  0.0912  0.1220  0.1220  0.1429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       387.56044316
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688956.87308683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.58722260
  PAW double counting   =     43205.68628908   -43305.23067910
  entropy T*S    EENTRO =        -0.48364078
  eigenvalues    EBANDS =     -8364.06117413
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.78030925 eV

  energy without entropy =     -955.29666846  energy(sigma->0) =     -955.53848886


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4167: real time      0.4192
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     80.6030: real time     81.3948
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.5441: real time      2.5678
    MIXING:  cpu time      0.0444: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time     83.6143: real time     84.4327

 eigenvalue-minimisations  :  7292
 total energy-change (2. order) : 0.7316921E+00  (-0.1936779E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1152528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.520902      0.000000     -7.157353 electrons x Angstroem
 Tr[quadrupol]     -7733.447245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.278778 eV
 added-field ion interaction        161.169325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73309E+00    rms(broyden)= 0.73309E+00
  rms(prec ) = 0.82319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4636
  1.8296  1.8296  1.7600  1.2422  1.2422  1.2271  1.0095  0.7043  0.6752  0.6752
  0.4497  0.4497  0.4606  0.4606  0.4409  0.2818  0.2818  0.2908  0.2908  0.3009
  0.3009  0.2617  0.2153  0.2153  0.2256  0.1955  0.1955  0.0433  0.0478  0.0884
  0.0884  0.0689  0.0689  0.0916  0.1348  0.1348  0.1655  0.1655  0.1264  0.1264
  0.1458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       386.64740071
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -688998.46430198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.73474680
  PAW double counting   =     43194.67675085   -43294.23017957
  entropy T*S    EENTRO =        -0.36486900
  eigenvalues    EBANDS =     -8321.08248169
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.04861712 eV

  energy without entropy =     -954.68374811  energy(sigma->0) =     -954.86618261


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4190
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     80.5804: real time     81.3867
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.5322: real time      2.5521
    MIXING:  cpu time      0.0455: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     83.5811: real time     84.4104

 eigenvalue-minimisations  :  7216
 total energy-change (2. order) : 0.1589815E+00  (-0.4586025E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0669071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.519972      0.000000     -7.154713 electrons x Angstroem
 Tr[quadrupol]     -7737.240624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.277835 eV
 added-field ion interaction        161.109865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64305E+00    rms(broyden)= 0.64305E+00
  rms(prec ) = 0.82244E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4732
  2.2210  1.8813  1.4898  1.3735  1.2721  1.2721  0.8486  0.8486  0.6442  0.6442
  0.5662  0.4701  0.4701  0.4478  0.4478  0.3840  0.3840  0.2670  0.2670  0.2856
  0.2856  0.2711  0.2711  0.2305  0.2134  0.2134  0.2072  0.2072  0.0377  0.0514
  0.0900  0.0900  0.0687  0.0687  0.0893  0.1282  0.1282  0.1664  0.1664  0.1286
  0.1286  0.1470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       386.58888417
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689034.67348303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.91589262
  PAW double counting   =     43201.90708592   -43301.51757099
  entropy T*S    EENTRO =        -0.43505447
  eigenvalues    EBANDS =     -8284.70970658
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.88963559 eV

  energy without entropy =     -954.45458112  energy(sigma->0) =     -954.67210836


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4201
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     82.6034: real time     83.3864
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.5378: real time      2.5574
    MIXING:  cpu time      0.0476: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     85.6132: real time     86.4189

 eigenvalue-minimisations  :  7624
 total energy-change (2. order) : 0.1830749E+00  (-0.3235793E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0678062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.498524      0.000000     -7.093817 electrons x Angstroem
 Tr[quadrupol]     -7741.987176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.256175 eV
 added-field ion interaction        159.738617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11029E+01    rms(broyden)= 0.11029E+01
  rms(prec ) = 0.12530E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4892
  2.2122  1.9757  1.7758  1.3427  1.2638  1.2638  0.7588  0.7588  0.7156  0.7156
  0.7009  0.7009  0.4485  0.4485  0.4658  0.4658  0.4694  0.2763  0.2763  0.2845
  0.2845  0.3154  0.3154  0.2685  0.2087  0.2087  0.2291  0.2030  0.2030  0.0455
  0.0455  0.0645  0.0645  0.0918  0.0918  0.1374  0.1374  0.0909  0.1616  0.1616
  0.1161  0.1265  0.1441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       385.23929505
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689077.60067985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.08630400
  PAW double counting   =     43210.12075419   -43309.72739206
  entropy T*S    EENTRO =        -0.39553796
  eigenvalues    EBANDS =     -8240.46362083
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.70656070 eV

  energy without entropy =     -954.31102274  energy(sigma->0) =     -954.50879172


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4236
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     82.7174: real time     83.5190
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.5108: real time      2.5297
    MIXING:  cpu time      0.0489: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time     85.7071: real time     86.5308

 eigenvalue-minimisations  :  7528
 total energy-change (2. order) : 0.5277669E+00  (-0.9490677E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1023740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.472772      0.000000     -7.020702 electrons x Angstroem
 Tr[quadrupol]     -7746.945099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.230414 eV
 added-field ion interaction        158.092215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28742E+00    rms(broyden)= 0.28741E+00
  rms(prec ) = 0.34072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4936
  2.3771  1.9288  1.6812  1.3454  1.2553  1.2553  0.8969  0.8969  0.7067  0.7067
  0.6405  0.6311  0.6311  0.4549  0.4549  0.4532  0.4532  0.4314  0.2845  0.2845
  0.2830  0.2830  0.3076  0.3076  0.2176  0.2176  0.2378  0.2306  0.1881  0.1881
  0.0487  0.0487  0.0627  0.0627  0.0903  0.0903  0.0873  0.1294  0.1294  0.1623
  0.1623  0.1321  0.1321  0.1483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       383.61865383
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689117.84674185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.10292978
  PAW double counting   =     43212.84708848   -43312.46660550
  entropy T*S    EENTRO =        -0.28528212
  eigenvalues    EBANDS =     -8198.18315321
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.17879382 eV

  energy without entropy =     -953.89351170  energy(sigma->0) =     -954.03615276


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4144: real time      0.4172
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     80.7646: real time     81.5614
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.7413: real time      2.7627
    MIXING:  cpu time      0.0476: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     83.9755: real time     84.7971

 eigenvalue-minimisations  :  7440
 total energy-change (2. order) : 0.2298475E+00  (-0.9011806E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1058493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.454018      0.000000     -6.967456 electrons x Angstroem
 Tr[quadrupol]     -7751.082445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.211822 eV
 added-field ion interaction        156.893207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22913E+00    rms(broyden)= 0.22913E+00
  rms(prec ) = 0.26729E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4831
  2.4477  1.8593  1.4650  1.4650  1.0294  1.0294  0.9407  0.6666  0.6666  0.5153
  0.5153  0.5895  0.5895  0.4913  0.4913  0.4384  0.3525  0.3525  0.2823  0.2823
  0.2475  0.2475  0.2502  0.0394  0.0394  0.2242  0.0601  0.0715  0.0715  0.1041
  0.1041  0.0940  0.1790  0.1790  0.1553  0.1553  0.1681  0.1681  0.1483  0.1483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       382.43823864
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689153.59932070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.31431717
  PAW double counting   =     43227.88658850   -43327.52543077
  entropy T*S    EENTRO =        -0.25799132
  eigenvalues    EBANDS =     -8161.23966463
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.94894635 eV

  energy without entropy =     -953.69095503  energy(sigma->0) =     -953.81995069


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4203
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     83.9071: real time     84.7871
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.5031: real time      2.5239
    MIXING:  cpu time      0.0436: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time     86.8782: real time     87.7837

 eigenvalue-minimisations  :  7824
 total energy-change (2. order) : 0.2869361E+00  (-0.1860137E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1030720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.425021      0.000000     -6.885127 electrons x Angstroem
 Tr[quadrupol]     -7756.746537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.183353 eV
 added-field ion interaction        155.039334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21493E+00    rms(broyden)= 0.21493E+00
  rms(prec ) = 0.24359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5045
  2.4100  1.9426  1.5943  1.5943  1.1458  1.1458  1.0154  0.7847  0.6747  0.6747
  0.6224  0.5597  0.5597  0.5256  0.5256  0.4887  0.3533  0.3533  0.3493  0.2823
  0.2823  0.2520  0.2300  0.2300  0.0411  0.0411  0.0591  0.0683  0.0683  0.1031
  0.1031  0.2136  0.1723  0.1723  0.0994  0.1739  0.1739  0.1384  0.1384  0.1636
  0.1600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       380.61283488
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689202.95785427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.66457293
  PAW double counting   =     43247.64227968   -43347.32833911
  entropy T*S    EENTRO =        -0.21517463
  eigenvalues    EBANDS =     -8110.11464652
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.66201028 eV

  energy without entropy =     -953.44683565  energy(sigma->0) =     -953.55442297


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4242
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     81.9957: real time     82.7796
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.4832: real time      2.5019
    MIXING:  cpu time      0.0455: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     84.9533: real time     85.7589

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.3274338E+00  (-0.1756473E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1277439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.361903      0.000000     -6.705923 electrons x Angstroem
 Tr[quadrupol]     -7765.670963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.122554 eV
 added-field ion interaction        151.004010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25077E+00    rms(broyden)= 0.25077E+00
  rms(prec ) = 0.31417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5277
  2.8097  1.8030  1.8030  1.4066  1.4066  1.3951  0.9624  0.7971  0.7971  0.7250
  0.6856  0.6856  0.5422  0.5422  0.5197  0.4858  0.4858  0.3474  0.3474  0.2848
  0.2848  0.2877  0.0368  0.0368  0.2447  0.2264  0.2264  0.0616  0.0702  0.0702
  0.1939  0.1939  0.1055  0.1055  0.1620  0.1620  0.1009  0.1375  0.1375  0.1646
  0.1646  0.1588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       376.63830870
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689278.99322094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.05256384
  PAW double counting   =     43266.76134982   -43366.48803460
  entropy T*S    EENTRO =        -0.09917370
  eigenvalues    EBANDS =     -8030.24068632
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.33457644 eV

  energy without entropy =     -953.23540274  energy(sigma->0) =     -953.28498959


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4232
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     81.0060: real time     82.7761
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4574: real time      2.4863
    MIXING:  cpu time      0.0483: real time      0.0487
    --------------------------------------------
      LOOP:  cpu time     83.9408: real time     85.7428

 eigenvalue-minimisations  :  7464
 total energy-change (2. order) : 0.2492617E+00  (-0.1756920E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1232251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.320924      0.000000     -6.589575 electrons x Angstroem
 Tr[quadrupol]     -7772.469323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.083939 eV
 added-field ion interaction        148.384080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25522E+00    rms(broyden)= 0.25522E+00
  rms(prec ) = 0.30862E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5400
  2.9026  1.8775  1.8775  1.4977  1.4977  1.2987  0.8872  0.8872  0.9270  0.9270
  0.6494  0.6494  0.5295  0.5295  0.5046  0.4614  0.4614  0.4168  0.4168  0.3407
  0.3407  0.2767  0.2767  0.2327  0.2327  0.2414  0.0370  0.0370  0.2091  0.1874
  0.1874  0.0631  0.0726  0.0726  0.0992  0.0992  0.1623  0.1623  0.1392  0.1392
  0.1552  0.1552  0.1011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       374.05699385
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689335.55542724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.25189800
  PAW double counting   =     43279.88407100   -43379.63657706
  entropy T*S    EENTRO =        -0.10735079
  eigenvalues    EBANDS =     -7971.01323930
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.08531478 eV

  energy without entropy =     -952.97796399  energy(sigma->0) =     -953.03163938


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4260
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     80.1766: real time     80.9492
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4712: real time      2.4905
    MIXING:  cpu time      0.0486: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time     83.1243: real time     83.9213

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) : 0.1556771E+00  (-0.6828587E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1263484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.273252      0.000000     -6.454225 electrons x Angstroem
 Tr[quadrupol]     -7778.120448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.039869 eV
 added-field ion interaction        145.336288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26147E+00    rms(broyden)= 0.26147E+00
  rms(prec ) = 0.32145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5639
  2.9944  2.0243  1.7533  1.6439  1.6439  1.3356  1.1271  0.9649  0.9649  0.7140
  0.7140  0.7295  0.7295  0.5342  0.5342  0.5647  0.5647  0.4727  0.4727  0.3495
  0.3495  0.2839  0.2839  0.2865  0.2341  0.2341  0.2461  0.0369  0.0369  0.0615
  0.0703  0.0703  0.1000  0.1000  0.1858  0.1858  0.1590  0.1590  0.1762  0.1762
  0.1439  0.1439  0.1540  0.1010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       371.05327284
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689378.71353215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.31346942
  PAW double counting   =     43287.66355013   -43387.43068237
  entropy T*S    EENTRO =        -0.09043562
  eigenvalues    EBANDS =     -7924.75959668
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.92963767 eV

  energy without entropy =     -952.83920205  energy(sigma->0) =     -952.88441986


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4247: real time      0.4274
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     80.4239: real time     81.1517
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4446: real time      2.4628
    MIXING:  cpu time      0.0484: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time     83.3483: real time     84.0974

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) : 0.1305754E+00  (-0.3499366E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1324666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.219194      0.000000     -6.300742 electrons x Angstroem
 Tr[quadrupol]     -7783.792371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.991000 eV
 added-field ion interaction        141.880146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26323E+00    rms(broyden)= 0.26323E+00
  rms(prec ) = 0.33086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  2.9771  1.9960  1.9960  1.7379  1.3646  1.3514  1.3514  0.8563  0.8563  0.8634
  0.8634  0.7659  0.6269  0.5385  0.5385  0.4454  0.4454  0.3750  0.3750  0.3656
  0.2520  0.2520  0.2539  0.2539  0.0275  0.0383  0.0699  0.0699  0.0635  0.0999
  0.0999  0.2071  0.2071  0.1814  0.1814  0.1683  0.1683  0.1120  0.1120  0.1408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       367.64599944
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689419.03196374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.31858072
  PAW double counting   =     43289.90480763   -43389.67755341
  entropy T*S    EENTRO =        -0.07535462
  eigenvalues    EBANDS =     -7880.91789509
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.79906231 eV

  energy without entropy =     -952.72370769  energy(sigma->0) =     -952.76138500


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4236: real time      0.4265
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     82.7117: real time     83.9339
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4557: real time      2.4743
    MIXING:  cpu time      0.0470: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time     85.6441: real time     86.8882

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) : 0.1815163E+00  (-0.4421576E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1331330 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.126478      0.000000     -6.037504 electrons x Angstroem
 Tr[quadrupol]     -7791.682469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.909924 eV
 added-field ion interaction        135.952561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25810E+00    rms(broyden)= 0.25810E+00
  rms(prec ) = 0.33253E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  3.6130  2.1474  2.1474  1.7707  1.7707  1.2957  1.2957  1.3122  0.8544  0.8544
  0.7387  0.7387  0.6278  0.6278  0.5876  0.5876  0.4407  0.4407  0.3802  0.3802
  0.3706  0.2732  0.2732  0.2834  0.0277  0.0386  0.0622  0.0709  0.0709  0.1007
  0.1007  0.2093  0.2093  0.1102  0.1102  0.1736  0.1736  0.1896  0.1896  0.1555
  0.1555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       361.79949014
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689477.55886912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.46139957
  PAW double counting   =     43298.63133276   -43398.41863307
  entropy T*S    EENTRO =        -0.06364286
  eigenvalues    EBANDS =     -7816.50294023
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.61754604 eV

  energy without entropy =     -952.55390318  energy(sigma->0) =     -952.58572461


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4273
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     80.8159: real time     81.5873
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4209: real time      2.4395
    MIXING:  cpu time      0.0472: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time     83.7146: real time     84.5081

 eigenvalue-minimisations  :  7400
 total energy-change (2. order) : 0.2511099E+00  (-0.9695416E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1372015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.987302      0.000000     -5.642354 electrons x Angstroem
 Tr[quadrupol]     -7805.095812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.794714 eV
 added-field ion interaction        127.054551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25174E+00    rms(broyden)= 0.25174E+00
  rms(prec ) = 0.33228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  3.9901  2.2987  2.2987  1.8051  1.8051  1.3601  1.3601  1.3166  0.8804  0.8804
  0.9005  0.7693  0.7693  0.6481  0.6481  0.5704  0.5704  0.4439  0.4439  0.3699
  0.3699  0.3681  0.2941  0.2678  0.2678  0.2491  0.2491  0.1845  0.1845  0.0310
  0.0310  0.0628  0.0724  0.0724  0.1015  0.1015  0.1897  0.1117  0.1117  0.1505
  0.1505  0.1613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       353.01669017
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689573.82214298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.63408154
  PAW double counting   =     43306.52182373   -43406.32076641
  entropy T*S    EENTRO =        -0.05354874
  eigenvalues    EBANDS =     -7711.37689022
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.36643615 eV

  energy without entropy =     -952.31288741  energy(sigma->0) =     -952.33966178


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4232
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     81.6238: real time     82.5709
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4116: real time      2.4299
    MIXING:  cpu time      0.0493: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     84.5125: real time     85.4812

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) : 0.1893290E+00  (-0.1241724E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1395910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.850819      0.000000     -5.254851 electrons x Angstroem
 Tr[quadrupol]     -7818.729954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.689304 eV
 added-field ion interaction        118.328757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24943E+00    rms(broyden)= 0.24943E+00
  rms(prec ) = 0.33918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  3.9203  2.2750  2.2750  1.7837  1.7837  1.3824  1.3824  1.3852  0.9314  0.8774
  0.8774  0.7275  0.7275  0.6550  0.6550  0.5726  0.5726  0.5323  0.4682  0.4682
  0.3689  0.3689  0.3416  0.3416  0.2769  0.2769  0.2472  0.2472  0.1836  0.1836
  0.0288  0.0288  0.1943  0.0728  0.0728  0.0641  0.1051  0.1051  0.1533  0.1533
  0.1550  0.1118  0.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       344.39630649
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689668.70582076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.78473339
  PAW double counting   =     43307.77582693   -43407.58539643
  entropy T*S    EENTRO =        -0.03606912
  eigenvalues    EBANDS =     -7607.84100438
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.17710711 eV

  energy without entropy =     -952.14103800  energy(sigma->0) =     -952.15907256


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4256
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     81.8292: real time     82.5755
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.4136: real time      2.4319
    MIXING:  cpu time      0.0484: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     84.7216: real time     85.4900

 eigenvalue-minimisations  :  7512
 total energy-change (2. order) : 0.1152967E+00  (-0.7379090E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1394404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.757219      0.000000     -4.989101 electrons x Angstroem
 Tr[quadrupol]     -7828.916988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.621348 eV
 added-field ion interaction        112.344599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24482E+00    rms(broyden)= 0.24482E+00
  rms(prec ) = 0.33663E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  4.0007  2.3001  2.3001  1.7741  1.7741  1.3810  1.3810  1.3999  1.0535  0.7669
  0.7669  0.8579  0.8579  0.7377  0.7377  0.6547  0.6547  0.5201  0.5201  0.4593
  0.4593  0.3992  0.3657  0.3657  0.2791  0.2791  0.3064  0.2534  0.2534  0.1876
  0.1876  0.1830  0.1830  0.0268  0.0365  0.0734  0.0734  0.0631  0.1002  0.1002
  0.1406  0.1406  0.1117  0.1117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       338.48010472
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689739.31181564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.88262195
  PAW double counting   =     43308.62145026   -43408.43838947
  entropy T*S    EENTRO =        -0.03285503
  eigenvalues    EBANDS =     -7531.29724399
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.06181044 eV

  energy without entropy =     -952.02895541  energy(sigma->0) =     -952.04538292


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4238
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     79.3603: real time     80.1060
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4202: real time      2.4384
    MIXING:  cpu time      0.0483: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time     82.2567: real time     83.0237

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) : 0.7793726E-01  (-0.2338509E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1385375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.700931      0.000000     -4.829289 electrons x Angstroem
 Tr[quadrupol]     -7835.527493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.582179 eV
 added-field ion interaction        108.745955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24288E+00    rms(broyden)= 0.24288E+00
  rms(prec ) = 0.33483E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6989
  3.9523  2.3578  2.3578  1.7514  1.4370  1.4370  1.3740  1.3740  1.0508  1.0508
  0.7771  0.7391  0.7391  0.7135  0.7135  0.6247  0.5696  0.5696  0.3900  0.3900
  0.4072  0.4072  0.3358  0.2792  0.2792  0.2044  0.2044  0.2283  0.2048  0.0309
  0.0309  0.0706  0.0706  0.0611  0.1147  0.1147  0.1557  0.1557  0.1071  0.1250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.92062976
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689783.98854617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.92072187
  PAW double counting   =     43308.16894918   -43407.98869219
  entropy T*S    EENTRO =        -0.03254484
  eigenvalues    EBANDS =     -7483.01870755
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.98387318 eV

  energy without entropy =     -951.95132834  energy(sigma->0) =     -951.96760076


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4224
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     92.2587: real time     93.0759
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      2.4363: real time      2.4548
    MIXING:  cpu time      0.0452: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     95.1669: real time     96.0062

 eigenvalue-minimisations  :  8744
 total energy-change (2. order) : 0.2504268E+00  (-0.8825217E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1368746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.501198      0.000000     -4.262206 electrons x Angstroem
 Tr[quadrupol]     -7860.314942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.453481 eV
 added-field ion interaction         95.976388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23373E+00    rms(broyden)= 0.23373E+00
  rms(prec ) = 0.31982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7501
  4.9800  2.5741  2.5741  1.7970  1.7970  1.6342  1.3277  1.3277  1.0510  1.0510
  0.8483  0.8483  0.7114  0.7114  0.7050  0.7050  0.6150  0.5676  0.5676  0.3907
  0.3907  0.4094  0.4094  0.3265  0.2798  0.2798  0.0311  0.0311  0.0608  0.0708
  0.0708  0.2140  0.2140  0.1130  0.1130  0.2006  0.1927  0.1648  0.1648  0.1071
  0.1273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.27976000
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -689947.66754036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.98774803
  PAW double counting   =     43299.35014063   -43399.16250437
  entropy T*S    EENTRO =        -0.04372626
  eigenvalues    EBANDS =     -7306.51164084
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.73344640 eV

  energy without entropy =     -951.68972014  energy(sigma->0) =     -951.71158327


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4232
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     80.6089: real time     81.3321
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4050: real time      2.4231
    MIXING:  cpu time      0.0479: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time     83.4897: real time     84.2342

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) : 0.1332586E+00  (-0.1728271E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1377020 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.332412      0.000000     -3.782990 electrons x Angstroem
 Tr[quadrupol]     -7882.683868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.357240 eV
 added-field ion interaction         85.185383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22777E+00    rms(broyden)= 0.22777E+00
  rms(prec ) = 0.31485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  4.9861  2.6250  2.6250  1.7996  1.7996  1.6243  1.3886  1.3886  0.9929  0.9929
  0.8706  0.8706  0.6881  0.6881  0.7394  0.6839  0.6008  0.6008  0.5667  0.5667
  0.3963  0.3963  0.3974  0.3974  0.2766  0.2766  0.2939  0.2534  0.0274  0.0345
  0.0711  0.0711  0.0613  0.1951  0.1951  0.1194  0.1194  0.1928  0.1675  0.1675
  0.1031  0.1242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       311.58499584
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690093.73570064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.03955726
  PAW double counting   =     43292.59333319   -43392.40317518
  entropy T*S    EENTRO =        -0.04256161
  eigenvalues    EBANDS =     -7149.67095341
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.60018779 eV

  energy without entropy =     -951.55762618  energy(sigma->0) =     -951.57890698


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4177: real time      0.4203
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     81.1667: real time     81.9432
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.4174: real time      2.4359
    MIXING:  cpu time      0.0492: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     84.0593: real time     84.8574

 eigenvalue-minimisations  :  7328
 total energy-change (2. order) : 0.1006156E+00  (-0.1085506E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1346067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.287348      0.000000     -3.655041 electrons x Angstroem
 Tr[quadrupol]     -7891.339011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.333484 eV
 added-field ion interaction         82.304241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21997E+00    rms(broyden)= 0.21997E+00
  rms(prec ) = 0.30771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  4.8910  2.7476  2.7476  1.8536  1.8536  1.6792  1.3903  1.3903  1.0475  1.0475
  0.6939  0.6939  0.8106  0.8106  0.7282  0.7282  0.7416  0.6348  0.6348  0.5647
  0.5647  0.4621  0.3848  0.3848  0.4103  0.3019  0.2829  0.2829  0.2575  0.2045
  0.2045  0.0307  0.0307  0.0702  0.0702  0.0608  0.2001  0.1640  0.1640  0.1118
  0.1118  0.1047  0.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       308.72761068
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690147.01646203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.03395832
  PAW double counting   =     43288.99446101   -43388.80086760
  entropy T*S    EENTRO =        -0.04433617
  eigenvalues    EBANDS =     -7093.42825318
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.49957220 eV

  energy without entropy =     -951.45523603  energy(sigma->0) =     -951.47740412


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4175: real time      0.4200
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     98.3998: real time     99.3494
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      2.4159: real time      2.4337
    MIXING:  cpu time      0.0494: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time    101.2945: real time    102.2649

 eigenvalue-minimisations  :  9512
 total energy-change (2. order) : 0.1754963E+00  (-0.2575562E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1313945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.217315      0.000000     -3.456205 electrons x Angstroem
 Tr[quadrupol]     -7906.443708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298187 eV
 added-field ion interaction         77.826854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21069E+00    rms(broyden)= 0.21069E+00
  rms(prec ) = 0.29027E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  4.8606  2.8488  2.8488  1.9200  1.9200  1.7044  1.3942  1.3942  1.1688  1.1688
  0.8515  0.8515  0.8100  0.8100  0.7259  0.7259  0.7558  0.6431  0.6057  0.6057
  0.5590  0.5590  0.3952  0.3952  0.4400  0.4106  0.3303  0.2908  0.2908  0.2215
  0.2215  0.2194  0.1895  0.1601  0.1601  0.0307  0.0321  0.0701  0.0701  0.0615
  0.1162  0.1162  0.0996  0.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       304.28551987
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690239.05140809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.99334851
  PAW double counting   =     43277.53199528   -43377.32696431
  entropy T*S    EENTRO =        -0.06021068
  eigenvalues    EBANDS =     -6996.73067324
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.32407589 eV

  energy without entropy =     -951.26386521  energy(sigma->0) =     -951.29397055


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4168: real time      0.4253
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time     89.2357: real time     90.0929
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4166: real time      2.4349
    MIXING:  cpu time      0.0488: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time     92.1331: real time     93.0176

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) : 0.2404300E+00  (-0.2416928E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1137121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.089565      0.000000     -3.093497 electrons x Angstroem
 Tr[quadrupol]     -7935.137173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238885 eV
 added-field ion interaction         69.659389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16895E+00    rms(broyden)= 0.16895E+00
  rms(prec ) = 0.21179E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7344
  3.0558  2.4655  2.4655  1.9251  1.6381  1.6381  1.3872  1.3872  1.1268  1.1268
  0.7815  0.7815  0.7195  0.7195  0.5848  0.5848  0.7001  0.6735  0.6735  0.6376
  0.5554  0.5554  0.3732  0.3732  0.3151  0.3151  0.2537  0.2537  0.2229  0.1671
  0.1671  0.1868  0.0296  0.0296  0.0786  0.0786  0.0601  0.0601  0.1139  0.1139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.17735719
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690413.03864892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.95822805
  PAW double counting   =     43260.73979028   -43360.51982078
  entropy T*S    EENTRO =        -0.11288337
  eigenvalues    EBANDS =     -6814.32198506
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.08364585 eV

  energy without entropy =     -950.97076248  energy(sigma->0) =     -951.02720416


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4161: real time      0.4196
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     80.3359: real time     81.0945
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      3.6047: real time      3.6509
    MIXING:  cpu time      0.0461: real time      0.0469
    --------------------------------------------
      LOOP:  cpu time     84.4107: real time     85.2198

 eigenvalue-minimisations  :  7324
 total energy-change (2. order) :-0.1257210E+00  (-0.2016586E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1214889 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999554      0.000000     -2.837937 electrons x Angstroem
 Tr[quadrupol]     -7944.560175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201046 eV
 added-field ion interaction         63.904681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17858E+00    rms(broyden)= 0.17858E+00
  rms(prec ) = 0.22945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7273
  3.0628  2.4647  2.4647  1.9610  1.6466  1.6466  1.3990  1.3990  1.1286  1.1286
  0.7743  0.7743  0.7068  0.7068  0.6186  0.6186  0.6985  0.6880  0.6880  0.6150
  0.5544  0.5544  0.3688  0.3688  0.3797  0.3200  0.3200  0.2390  0.2390  0.2171
  0.1697  0.1697  0.0250  0.0250  0.0751  0.0751  0.0594  0.0594  0.1760  0.1157
  0.1157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.46048828
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690482.67396137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.10774788
  PAW double counting   =     43264.00347271   -43363.79416543
  entropy T*S    EENTRO =        -0.10961172
  eigenvalues    EBANDS =     -6739.23765399
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.20936689 eV

  energy without entropy =     -951.09975517  energy(sigma->0) =     -951.15456103


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4232
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     73.6455: real time     74.3704
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4141: real time      2.4324
    MIXING:  cpu time      0.0472: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time     76.5310: real time     77.2798

 eigenvalue-minimisations  :  6608
 total energy-change (2. order) : 0.4955833E-01  (-0.6131466E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1190591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.024519      0.000000     -2.908818 electrons x Angstroem
 Tr[quadrupol]     -7942.843961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211214 eV
 added-field ion interaction         65.500787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17131E+00    rms(broyden)= 0.17131E+00
  rms(prec ) = 0.22613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  2.7281  2.7281  2.1392  2.1392  1.7466  1.7466  1.3389  1.3389  1.1379  1.1379
  0.9707  0.9707  0.7638  0.7638  0.6883  0.6883  0.6851  0.6851  0.6570  0.6570
  0.5317  0.5317  0.4988  0.4988  0.3491  0.3491  0.3284  0.3284  0.2492  0.2492
  0.2218  0.1598  0.1598  0.1845  0.0119  0.1208  0.1091  0.0656  0.0656  0.0420
  0.0585  0.0585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.04642570
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690468.17238488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.06724400
  PAW double counting   =     43263.21599416   -43363.00703573
  entropy T*S    EENTRO =        -0.10531785
  eigenvalues    EBANDS =     -6755.23905071
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.15980855 eV

  energy without entropy =     -951.05449070  energy(sigma->0) =     -951.10714963


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4189
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time     84.1582: real time     84.9189
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      2.4113: real time      2.4381
    MIXING:  cpu time      0.0454: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     87.0501: real time     87.8410

 eigenvalue-minimisations  :  7788
 total energy-change (2. order) : 0.6929122E-01  (-0.1467003E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1186554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.056826      0.000000     -3.000545 electrons x Angstroem
 Tr[quadrupol]     -7940.960073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224745 eV
 added-field ion interaction         67.566281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16492E+00    rms(broyden)= 0.16492E+00
  rms(prec ) = 0.21984E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  3.0294  3.0294  2.1301  2.1301  1.9042  1.6150  1.6150  1.6330  1.1672  1.1672
  1.0327  1.0327  0.6985  0.6985  0.7245  0.7245  0.5926  0.5926  0.6909  0.6909
  0.6854  0.6854  0.5831  0.5054  0.5054  0.3727  0.3727  0.3510  0.2656  0.2656
  0.2372  0.2372  0.1681  0.1681  0.1828  0.0166  0.0719  0.0719  0.0379  0.0592
  0.0625  0.1113  0.1113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.09838922
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690450.41400413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.98919434
  PAW double counting   =     43261.12669444   -43360.91258062
  entropy T*S    EENTRO =        -0.10441485
  eigenvalues    EBANDS =     -6774.90811249
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.09051733 eV

  energy without entropy =     -950.98610248  energy(sigma->0) =     -951.03830991


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4198
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     77.3197: real time     78.0139
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4256: real time      2.4437
    MIXING:  cpu time      0.0486: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     80.2177: real time     80.9329

 eigenvalue-minimisations  :  6976
 total energy-change (2. order) : 0.9872550E-01  (-0.5209843E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1081421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.073550      0.000000     -3.048026 electrons x Angstroem
 Tr[quadrupol]     -7944.979263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231914 eV
 added-field ion interaction         68.635474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20054E+00    rms(broyden)= 0.20054E+00
  rms(prec ) = 0.22675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  3.0829  3.0829  2.1179  2.0643  2.0643  1.6161  1.6161  1.6374  1.2225  1.2225
  0.9860  0.9860  0.7986  0.7986  0.6224  0.6224  0.6273  0.6273  0.7005  0.7005
  0.6804  0.6804  0.5155  0.5155  0.4954  0.4954  0.3805  0.3805  0.2928  0.2928
  0.2451  0.2451  0.2293  0.0336  0.0336  0.0918  0.0918  0.0592  0.0619  0.0905
  0.0905  0.1898  0.1560  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.16041282
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690465.10652371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.88677122
  PAW double counting   =     43256.90014521   -43356.67826517
  entropy T*S    EENTRO =        -0.12301618
  eigenvalues    EBANDS =     -6761.06563280
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.99179184 eV

  energy without entropy =     -950.86877565  energy(sigma->0) =     -950.93028374


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4158: real time      0.4191
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     75.6143: real time     77.2333
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4103: real time      2.4286
    MIXING:  cpu time      0.0494: real time      0.0499
    --------------------------------------------
      LOOP:  cpu time     78.4969: real time     80.1380

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) :-0.1457518E-02  (-0.1043722E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1088119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.072012      0.000000     -3.043660 electrons x Angstroem
 Tr[quadrupol]     -7945.316913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231250 eV
 added-field ion interaction         68.537145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20454E+00    rms(broyden)= 0.20454E+00
  rms(prec ) = 0.22910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  2.2867  2.2867  1.9257  1.9257  1.9918  1.9918  1.7602  1.3004  1.0906  1.0906
  0.9519  0.9519  0.8523  0.6141  0.6141  0.7396  0.7396  0.6758  0.6533  0.6533
  0.5840  0.5840  0.2835  0.2835  0.4237  0.3616  0.3616  0.0026  0.0436  0.0491
  0.0491  0.0946  0.0946  0.1489  0.1489  0.2439  0.2439  0.3210  0.2676  0.1775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.06274819
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690467.27989771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.88687732
  PAW double counting   =     43256.74432966   -43356.52226903
  entropy T*S    EENTRO =        -0.12461717
  eigenvalues    EBANDS =     -6758.79473738
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.99324935 eV

  energy without entropy =     -950.86863218  energy(sigma->0) =     -950.93094077


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4179
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     89.6400: real time     90.4309
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      2.4259: real time      2.4443
    MIXING:  cpu time      0.0463: real time      0.0466
    --------------------------------------------
      LOOP:  cpu time     92.5355: real time     93.3477

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) : 0.8500674E-01  (-0.5623061E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1097616 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.178036      0.000000     -3.344684 electrons x Angstroem
 Tr[quadrupol]     -7930.388600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279255 eV
 added-field ion interaction         75.315606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17217E+00    rms(broyden)= 0.17217E+00
  rms(prec ) = 0.19933E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  2.3008  2.3008  1.9244  1.9244  1.9971  1.9971  1.7747  1.4924  1.1804  1.0534
  1.0534  0.9485  0.9485  0.8542  0.6113  0.6113  0.7361  0.7361  0.6583  0.6583
  0.6602  0.5775  0.5775  0.2786  0.2786  0.4273  0.3678  0.3678  0.3210  0.2687
  0.2418  0.2418  0.0069  0.0488  0.0488  0.0446  0.0931  0.0931  0.1478  0.1478
  0.1774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.79320437
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690365.75089645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.68986619
  PAW double counting   =     43255.94310423   -43355.70296083
  entropy T*S    EENTRO =        -0.13012012
  eigenvalues    EBANDS =     -6866.78475676
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.90824261 eV

  energy without entropy =     -950.77812249  energy(sigma->0) =     -950.84318255


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4196
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     77.1965: real time     77.8667
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4181: real time      2.4364
    MIXING:  cpu time      0.0492: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     80.0857: real time     80.7790

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) :-0.2679912E-03  (-0.5308531E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1153957 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.191879      0.000000     -3.383986 electrons x Angstroem
 Tr[quadrupol]     -7926.328210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.285856 eV
 added-field ion interaction         76.200626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15111E+00    rms(broyden)= 0.15111E+00
  rms(prec ) = 0.18881E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  2.3137  2.3137  1.9558  1.9558  1.9950  1.9950  1.7040  1.4250  1.0705  1.0705
  0.9623  0.9623  0.9705  0.9705  0.8559  0.7543  0.7543  0.5661  0.5661  0.6723
  0.6723  0.6019  0.5689  0.5689  0.2971  0.2971  0.4263  0.3867  0.3867  0.0008
  0.0447  0.0501  0.0501  0.0975  0.0975  0.1383  0.1383  0.3125  0.2470  0.2470
  0.2618  0.1773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       302.67162332
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690340.07104766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66251779
  PAW double counting   =     43257.59054316   -43357.34771539
  entropy T*S    EENTRO =        -0.12521378
  eigenvalues    EBANDS =     -6893.32353480
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.90851060 eV

  energy without entropy =     -950.78329682  energy(sigma->0) =     -950.84590371


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4210
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     74.9464: real time     75.6757
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4154: real time      2.4349
    MIXING:  cpu time      0.0509: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time     77.8365: real time     78.5897

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.2772189E-01  (-0.2607897E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1052317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.176417      0.000000     -3.340087 electrons x Angstroem
 Tr[quadrupol]     -7930.807512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278488 eV
 added-field ion interaction         75.212095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20229E+00    rms(broyden)= 0.20229E+00
  rms(prec ) = 0.22056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.5731  2.5731  1.9582  1.9582  1.8249  1.8249  1.7032  1.4914  1.3337  1.3337
  1.0018  1.0018  0.8695  0.8695  0.6651  0.6651  0.8636  0.7089  0.7089  0.6779
  0.6779  0.6837  0.6837  0.5916  0.5916  0.4128  0.4128  0.0310  0.2134  0.2134
  0.0429  0.0519  0.0519  0.1220  0.1220  0.0968  0.0968  0.2961  0.2961  0.3344
  0.2886  0.1586  0.1896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.69046126
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690366.78457326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.68557583
  PAW double counting   =     43255.82247579   -43355.57734052
  entropy T*S    EENTRO =        -0.13648181
  eigenvalues    EBANDS =     -6865.61522277
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.88078871 eV

  energy without entropy =     -950.74430690  energy(sigma->0) =     -950.81254780


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4191
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     75.3239: real time     77.1614
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4228: real time      2.4407
    MIXING:  cpu time      0.0499: real time      0.0504
    --------------------------------------------
      LOOP:  cpu time     78.2194: real time     80.0782

 eigenvalue-minimisations  :  6784
 total energy-change (2. order) :-0.8840541E-02  (-0.4163724E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1067226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.162412      0.000000     -3.300323 electrons x Angstroem
 Tr[quadrupol]     -7931.428309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.271896 eV
 added-field ion interaction         74.316688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19428E+00    rms(broyden)= 0.19428E+00
  rms(prec ) = 0.21336E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.6814  2.6814  1.9944  1.9944  1.8040  1.8040  1.5377  1.5377  1.6483  1.5011
  1.1540  1.1540  0.9673  0.9673  0.6510  0.6510  0.8671  0.7558  0.7558  0.7396
  0.7396  0.6847  0.6216  0.6216  0.5713  0.5001  0.5001  0.3942  0.3942  0.2322
  0.2322  0.2866  0.2747  0.2747  0.0078  0.0426  0.0525  0.0525  0.0971  0.0971
  0.1670  0.1670  0.1545  0.1545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.80164478
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690373.41005049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.71071696
  PAW double counting   =     43255.77736730   -43355.53070030
  entropy T*S    EENTRO =        -0.13723747
  eigenvalues    EBANDS =     -6858.13568680
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.88962925 eV

  energy without entropy =     -950.75239178  energy(sigma->0) =     -950.82101051


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4279: real time      0.4310
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     78.9913: real time     79.6867
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4333: real time      2.4509
    MIXING:  cpu time      0.0474: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time     81.9062: real time     82.6227

 eigenvalue-minimisations  :  7216
 total energy-change (2. order) : 0.9052985E-02  (-0.5701549E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1094528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.167255      0.000000     -3.314076 electrons x Angstroem
 Tr[quadrupol]     -7929.535908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274167 eV
 added-field ion interaction         74.626372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17645E+00    rms(broyden)= 0.17645E+00
  rms(prec ) = 0.19942E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8424
  2.5373  2.5373  1.8942  1.8942  1.9243  1.9243  1.5307  1.5307  1.5518  1.5518
  1.2369  0.9847  0.9847  0.9940  0.6816  0.6816  0.8137  0.8137  0.8248  0.6980
  0.6762  0.6762  0.6069  0.5395  0.5395  0.4263  0.4263  0.3909  0.2628  0.2628
  0.0979  0.0979  0.0346  0.0346  0.0504  0.0692  0.2694  0.2694  0.1750  0.2020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.10905891
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690362.24082946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.69435427
  PAW double counting   =     43256.50812427   -43356.25760232
  entropy T*S    EENTRO =        -0.13510598
  eigenvalues    EBANDS =     -6869.59289272
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.88057626 eV

  energy without entropy =     -950.74547029  energy(sigma->0) =     -950.81302328


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4207
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     91.1502: real time     91.9647
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4169: real time      2.4349
    MIXING:  cpu time      0.0464: real time      0.0468
    --------------------------------------------
      LOOP:  cpu time     94.0382: real time     94.8737

 eigenvalue-minimisations  :  8640
 total energy-change (2. order) : 0.8749774E-01  (-0.3604349E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0885364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.331579      0.000000     -3.780622 electrons x Angstroem
 Tr[quadrupol]     -7914.694846

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.356793 eV
 added-field ion interaction         85.132079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35397E+00    rms(broyden)= 0.35397E+00
  rms(prec ) = 0.37071E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8390
  2.5779  2.5779  1.9764  1.9764  1.8453  1.8453  1.5889  1.5889  1.4915  1.4915
  1.2654  0.9894  0.9894  0.6831  0.6831  0.9647  0.8224  0.8224  0.7919  0.6815
  0.6815  0.7036  0.7036  0.5308  0.5308  0.6101  0.3822  0.3822  0.2683  0.2683
  0.0990  0.0990  0.0350  0.0350  0.0506  0.0679  0.3848  0.1742  0.2024  0.2679
  0.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       311.53213876
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690246.17074763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.40518604
  PAW double counting   =     43248.46218138   -43348.18841944
  entropy T*S    EENTRO =        -0.14521178
  eigenvalues    EBANDS =     -6995.72252262
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.79307853 eV

  energy without entropy =     -950.64786675  energy(sigma->0) =     -950.72047264


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4217
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     78.4332: real time     79.1669
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4113: real time      2.4295
    MIXING:  cpu time      0.0470: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time     81.3171: real time     82.0721

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) :-0.2570184E-02  (-0.1434198E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0924427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.356132      0.000000     -3.850333 electrons x Angstroem
 Tr[quadrupol]     -7910.970279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370073 eV
 added-field ion interaction         86.701833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32514E+00    rms(broyden)= 0.32514E+00
  rms(prec ) = 0.33974E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8480
  2.6029  2.6029  2.0143  2.0143  1.7541  1.7541  1.6366  1.6366  1.5725  1.5725
  1.3013  1.0003  1.0003  0.9586  0.6624  0.6624  0.7964  0.7964  0.8674  0.8061
  0.8061  0.7437  0.6700  0.6700  0.6154  0.5373  0.5373  0.3880  0.3880  0.2838
  0.2838  0.0346  0.0346  0.0953  0.0953  0.0506  0.0725  0.3836  0.1700  0.2116
  0.2670  0.2670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       313.08861371
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690222.18930260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.38060362
  PAW double counting   =     43251.97262075   -43351.69715120
  entropy T*S    EENTRO =        -0.14548146
  eigenvalues    EBANDS =     -7021.23986830
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.79564871 eV

  energy without entropy =     -950.65016725  energy(sigma->0) =     -950.72290798


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4226
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     83.6004: real time     84.3505
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4198: real time      2.4402
    MIXING:  cpu time      0.0467: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time     86.4932: real time     87.2667

 eigenvalue-minimisations  :  7760
 total energy-change (2. order) :-0.8627729E-02  (-0.2274382E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1008856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.357525      0.000000     -3.854291 electrons x Angstroem
 Tr[quadrupol]     -7909.893913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370834 eV
 added-field ion interaction         86.790942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27141E+00    rms(broyden)= 0.27141E+00
  rms(prec ) = 0.28363E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8544
  2.3982  2.3982  2.1596  2.1596  1.8480  1.8480  1.6991  1.6991  1.5384  1.5384
  1.2933  1.0385  1.0385  0.9444  0.9444  0.9489  0.6427  0.6427  0.7820  0.7820
  0.8197  0.8197  0.6666  0.6666  0.6612  0.6612  0.5255  0.5255  0.3852  0.3852
  0.2869  0.2869  0.0391  0.0391  0.0487  0.0924  0.0924  0.0813  0.3947  0.1704
  0.2094  0.2693  0.2693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       313.17696221
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690218.17935779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.40950359
  PAW double counting   =     43257.57678444   -43357.30446544
  entropy T*S    EENTRO =        -0.13864947
  eigenvalues    EBANDS =     -7025.37937073
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.80427644 eV

  energy without entropy =     -950.66562697  energy(sigma->0) =     -950.73495170


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4228
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     79.9499: real time     80.6617
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.4246: real time      2.4438
    MIXING:  cpu time      0.0495: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     82.8514: real time     83.5866

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) : 0.3641809E-02  (-0.6451826E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1041272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.347556      0.000000     -3.825985 electrons x Angstroem
 Tr[quadrupol]     -7911.315041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.365407 eV
 added-field ion interaction         86.153544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25806E+00    rms(broyden)= 0.25806E+00
  rms(prec ) = 0.27042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8617
  2.5328  2.5328  2.1309  2.1309  1.9153  1.9153  1.7024  1.7024  1.4599  1.4599
  1.2766  1.2766  0.9489  0.9489  0.9225  0.9225  0.9341  0.6272  0.6272  0.7735
  0.7735  0.8304  0.7476  0.7476  0.0330  0.0330  0.0488  0.0706  0.0955  0.0955
  0.2914  0.2914  0.3928  0.3928  0.5238  0.5238  0.1771  0.2026  0.2840  0.2840
  0.3981  0.5424  0.7493  0.6470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       312.54499049
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690226.74754198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.40153013
  PAW double counting   =     43258.42602108   -43358.15110353
  entropy T*S    EENTRO =        -0.13705587
  eigenvalues    EBANDS =     -7016.17179171
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.80063463 eV

  energy without entropy =     -950.66357876  energy(sigma->0) =     -950.73210669


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4190: real time      0.4215
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     90.7768: real time     91.6019
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4197: real time      2.4387
    MIXING:  cpu time      0.0490: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time     93.6709: real time     94.5180

 eigenvalue-minimisations  :  8568
 total energy-change (2. order) :-0.4009934E-02  (-0.1084307E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1107389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.353756      0.000000     -3.843588 electrons x Angstroem
 Tr[quadrupol]     -7910.310951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.368777 eV
 added-field ion interaction         86.549929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22979E+00    rms(broyden)= 0.22979E+00
  rms(prec ) = 0.24587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  2.3409  2.3409  2.2517  1.9676  1.9676  1.8014  1.8014  1.7600  1.4910  1.4910
  1.2568  1.1945  1.1945  0.9811  0.9811  0.6252  0.6252  0.0167  0.0167  0.0576
  0.0995  0.0995  0.0871  0.1478  0.3387  0.3387  0.2741  0.2741  0.7900  0.7900
  0.7378  0.7378  0.4358  0.4358  0.4294  0.7917  0.7393  0.7393  0.7148  0.6137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       312.93800581
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690220.63996177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.41661226
  PAW double counting   =     43261.97025175   -43361.69853100
  entropy T*S    EENTRO =        -0.12933429
  eigenvalues    EBANDS =     -7022.69600409
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.80464457 eV

  energy without entropy =     -950.67531027  energy(sigma->0) =     -950.73997742


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4297
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     84.1937: real time     84.9806
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4271: real time      2.4455
    MIXING:  cpu time      0.0455: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     87.0998: real time     87.9087

 eigenvalue-minimisations  :  7696
 total energy-change (2. order) :-0.1534583E-01  (-0.1150676E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0853541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.333854      0.000000     -3.787083 electrons x Angstroem
 Tr[quadrupol]     -7920.869686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.358014 eV
 added-field ion interaction         85.277561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42385E+00    rms(broyden)= 0.42385E+00
  rms(prec ) = 0.44594E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8873
  2.3059  2.3059  2.2708  2.0910  2.0910  1.7783  1.7783  1.7513  1.5541  1.5541
  1.4415  1.0891  1.0891  0.9794  0.9794  0.6167  0.6167  0.3973  0.3973  0.0197
  0.0197  0.0596  0.0995  0.0995  0.0871  0.1679  0.1679  0.7416  0.7416  0.7475
  0.7475  0.7948  0.7948  0.2969  0.2969  0.7639  0.6966  0.6190  0.5244  0.3549
  0.4504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       311.67640036
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690276.71944272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.35198895
  PAW double counting   =     43257.39408092   -43357.12307744
  entropy T*S    EENTRO =        -0.14697419
  eigenvalues    EBANDS =     -6965.28728304
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.81999040 eV

  energy without entropy =     -950.67301621  energy(sigma->0) =     -950.74650330


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4226
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     73.8351: real time     74.4835
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4222: real time      2.4408
    MIXING:  cpu time      0.0470: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time     76.7339: real time     77.4043

 eigenvalue-minimisations  :  6600
 total energy-change (2. order) : 0.3127260E-02  (-0.1714061E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0881744 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.324710      0.000000     -3.761122 electrons x Angstroem
 Tr[quadrupol]     -7921.292127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.353122 eV
 added-field ion interaction         84.692963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40513E+00    rms(broyden)= 0.40513E+00
  rms(prec ) = 0.42521E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8877
  2.4017  2.4017  2.2543  2.0576  2.0576  1.7914  1.7914  1.7756  1.5822  1.5822
  1.4527  0.6417  0.6417  1.0612  1.0612  0.9620  0.9620  0.7267  0.7267  0.8123
  0.8123  0.7693  0.7693  0.5316  0.5316  0.0275  0.0275  0.0534  0.1002  0.1002
  0.0884  0.2821  0.2821  0.1663  0.2695  0.2695  0.3853  0.7655  0.4715  0.5497
  0.6442  0.6442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       311.09669468
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690280.05454338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.34862768
  PAW double counting   =     43258.16681853   -43357.89480516
  entropy T*S    EENTRO =        -0.14585912
  eigenvalues    EBANDS =     -6961.36811313
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.81686314 eV

  energy without entropy =     -950.67100402  energy(sigma->0) =     -950.74393358


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4299
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     83.1431: real time     83.8641
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.4173: real time      2.4349
    MIXING:  cpu time      0.0465: real time      0.0469
    --------------------------------------------
      LOOP:  cpu time     86.0405: real time     86.7829

 eigenvalue-minimisations  :  7632
 total energy-change (2. order) :-0.3982139E-03  (-0.5194881E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0933665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.307765      0.000000     -3.713011 electrons x Angstroem
 Tr[quadrupol]     -7921.613653

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.344146 eV
 added-field ion interaction         83.609603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36810E+00    rms(broyden)= 0.36810E+00
  rms(prec ) = 0.38451E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9124
  2.4912  2.4912  2.3599  2.3599  1.9473  1.9473  1.8375  1.8375  1.5646  1.5646
  1.3085  1.3085  1.0037  1.0037  0.7318  0.7318  0.9435  0.8334  0.8334  0.8005
  0.8005  0.7440  0.7440  0.4357  0.4357  0.6172  0.6172  0.0321  0.0321  0.1000
  0.1000  0.0661  0.0797  0.1575  0.2581  0.2694  0.3936  0.3936  0.4190  0.7504
  0.6806  0.5912  0.6144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       310.02231069
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690283.42366321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.34597637
  PAW double counting   =     43259.37057473   -43359.09842101
  entropy T*S    EENTRO =        -0.14364925
  eigenvalues    EBANDS =     -6956.92470644
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.81726135 eV

  energy without entropy =     -950.67361210  energy(sigma->0) =     -950.74543672


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4195: real time      0.4232
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     84.5094: real time     85.2877
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4235: real time      2.4423
    MIXING:  cpu time      0.0495: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     87.4092: real time     88.2104

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) :-0.1301829E-01  (-0.1923001E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0926866 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.296151      0.000000     -3.680036 electrons x Angstroem
 Tr[quadrupol]     -7922.648124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.338061 eV
 added-field ion interaction         82.867084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37876E+00    rms(broyden)= 0.37876E+00
  rms(prec ) = 0.39595E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9075
  2.4823  2.4823  2.3956  2.3956  1.9383  1.9383  1.8702  1.8702  1.5466  1.5466
  1.3858  1.0391  1.0391  1.0641  1.0641  0.7140  0.7140  0.3186  0.3186  0.0172
  0.0172  0.0507  0.0988  0.0988  0.0930  0.7899  0.7899  0.7586  0.7586  0.8486
  0.8486  0.1856  0.2109  0.3105  0.3105  0.5298  0.5298  0.7537  0.7537  0.4611
  0.7482  0.6246  0.6092  0.6092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       309.28587692
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690290.03177174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.34749410
  PAW double counting   =     43259.61305191   -43359.34154356
  entropy T*S    EENTRO =        -0.14378113
  eigenvalues    EBANDS =     -6949.59392290
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.83027964 eV

  energy without entropy =     -950.68649851  energy(sigma->0) =     -950.75838908


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4204
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     83.2358: real time     83.9709
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4241: real time      2.4419
    MIXING:  cpu time      0.0478: real time      0.0487
    --------------------------------------------
      LOOP:  cpu time     86.1318: real time     86.8881

 eigenvalue-minimisations  :  7696
 total energy-change (2. order) :-0.2673947E-01  (-0.2575795E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0904380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.292159      0.000000     -3.668702 electrons x Angstroem
 Tr[quadrupol]     -7922.464323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.335981 eV
 added-field ion interaction         82.611859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40739E+00    rms(broyden)= 0.40739E+00
  rms(prec ) = 0.42687E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9809
  2.5331  2.5331  2.2803  2.2803  1.9939  1.9939  1.9802  1.8514  1.8514  1.5501
  1.5501  1.3748  0.0456  0.0456  0.0288  0.1558  0.1558  1.0644  0.6803  0.6803
  0.7143  0.7143  0.1738  0.2174  0.8175  0.8175  0.2654  0.8454  0.8454  0.9258
  0.3679  0.6356  0.6356  0.4654  0.8267  0.6759  0.6759  0.5876  0.7484  0.6492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       309.03273154
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690289.36143234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.35891711
  PAW double counting   =     43259.04350599   -43358.77184571
  entropy T*S    EENTRO =        -0.14445608
  eigenvalues    EBANDS =     -6950.04875639
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.85701911 eV

  energy without entropy =     -950.71256303  energy(sigma->0) =     -950.78479107


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4207
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     90.4738: real time     91.2887
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.4176: real time      2.4356
    MIXING:  cpu time      0.0470: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time     93.3629: real time     94.1988

 eigenvalue-minimisations  :  8568
 total energy-change (2. order) : 0.3061293E-01  (-0.6684853E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0771699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.279433      0.000000     -3.632571 electrons x Angstroem
 Tr[quadrupol]     -7930.135980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.329396 eV
 added-field ion interaction         81.798254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49162E+00    rms(broyden)= 0.49162E+00
  rms(prec ) = 0.52032E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9769
  2.4847  2.4847  2.3188  2.3188  1.9615  1.9615  1.9212  1.9212  1.9119  1.5808
  1.5808  1.0999  1.0999  1.1205  0.0242  0.0439  0.0439  0.1670  0.1670  0.6629
  0.6629  0.7001  0.7001  0.9077  0.9077  0.8054  0.8054  0.1557  0.2255  0.2773
  0.6221  0.6221  0.3708  0.6361  0.6361  0.4657  0.5753  0.6542  0.7525  0.8000
  0.8946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       308.22571156
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690335.18780403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.41106381
  PAW double counting   =     43257.94395647   -43357.67862713
  entropy T*S    EENTRO =        -0.14613710
  eigenvalues    EBANDS =     -6903.42888653
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.82640619 eV

  energy without entropy =     -950.68026908  energy(sigma->0) =     -950.75333764


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4208
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     77.0250: real time     77.7867
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.4212: real time      2.4394
    MIXING:  cpu time      0.0448: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time     79.9170: real time     80.7000

 eigenvalue-minimisations  :  6952
 total energy-change (2. order) :-0.1542341E-01  (-0.2100077E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0762636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.247667      0.000000     -3.542379 electrons x Angstroem
 Tr[quadrupol]     -7932.841264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.313242 eV
 added-field ion interaction         79.767319 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50970E+00    rms(broyden)= 0.50970E+00
  rms(prec ) = 0.54121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9866
  2.5455  2.5455  2.3416  2.3416  2.0264  2.0264  1.9610  1.7912  1.7912  1.5651
  1.5651  1.3801  1.3801  0.0235  0.0446  0.0446  0.1611  0.1611  1.1031  0.7243
  0.7243  0.1758  0.2279  0.2279  0.6717  0.6717  0.9179  0.9179  0.8046  0.8046
  0.7629  0.7629  0.3525  0.4151  0.6374  0.6374  0.5543  0.8018  0.8018  0.6314
  0.7056  0.7056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       306.21093048
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690353.81953600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.42070663
  PAW double counting   =     43258.74093269   -43358.46898137
  entropy T*S    EENTRO =        -0.14608374
  eigenvalues    EBANDS =     -6882.81411504
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.84182959 eV

  energy without entropy =     -950.69574585  energy(sigma->0) =     -950.76878772


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4199
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     79.2856: real time     80.0264
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4226: real time      2.4408
    MIXING:  cpu time      0.0485: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     82.1803: real time     82.9425

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) : 0.3284579E-02  (-0.8471472E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0778100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.243302      0.000000     -3.529987 electrons x Angstroem
 Tr[quadrupol]     -7932.662371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311054 eV
 added-field ion interaction         79.488262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49627E+00    rms(broyden)= 0.49627E+00
  rms(prec ) = 0.52676E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9871
  2.5189  2.5189  2.3699  2.3699  2.0368  2.0368  1.9410  1.8057  1.8057  1.5857
  1.5857  1.3432  1.3432  1.2346  0.0384  0.0384  0.0318  0.7491  0.7491  0.1809
  0.1809  0.1799  0.2307  0.2307  0.8939  0.8939  0.6635  0.6635  0.9270  0.9270
  0.8054  0.8054  0.3895  0.4594  0.4594  0.6399  0.6399  0.8436  0.7975  0.5378
  0.7059  0.6263  0.6619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       305.93406148
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690353.27713019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.41813093
  PAW double counting   =     43259.95593913   -43359.67942503
  entropy T*S    EENTRO =        -0.14632865
  eigenvalues    EBANDS =     -6883.07810945
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.83854501 eV

  energy without entropy =     -950.69221636  energy(sigma->0) =     -950.76538069


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      0.4159: real time      0.4190
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     76.1638: real time     76.8207
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.4196: real time      2.4379
    MIXING:  cpu time      0.0491: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     79.0556: real time     79.7345

 eigenvalue-minimisations  :  6904
 total energy-change (2. order) : 0.1360692E-01  (-0.2582690E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0795016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.257938      0.000000     -3.571541 electrons x Angstroem
 Tr[quadrupol]     -7930.787307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318421 eV
 added-field ion interaction         80.423984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48007E+00    rms(broyden)= 0.48007E+00
  rms(prec ) = 0.50872E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0047
  2.4922  2.4922  2.3463  2.3463  2.0322  2.0322  1.9290  1.9290  1.9654  1.5725
  1.5725  1.4091  1.4091  1.4444  0.0403  0.0403  0.0289  0.1662  0.1662  1.0270
  1.0270  0.7223  0.7223  0.1726  0.2307  0.2307  0.9980  0.9980  0.6801  0.6801
  0.7959  0.7959  0.3796  0.6020  0.6020  0.7710  0.7710  0.4796  0.7944  0.6914
  0.6914  0.7356  0.5543  0.6389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       306.86241683
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690341.59367258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.41372856
  PAW double counting   =     43259.70471183   -43359.42644832
  entropy T*S    EENTRO =        -0.14659362
  eigenvalues    EBANDS =     -6895.67339757
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.82493810 eV

  energy without entropy =     -950.67834448  energy(sigma->0) =     -950.75164129


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      0.4174: real time      0.4205
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     75.1041: real time     75.7593
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4237: real time      2.4415
    MIXING:  cpu time      0.0497: real time      0.0501
    --------------------------------------------
      LOOP:  cpu time     78.0020: real time     78.6785

 eigenvalue-minimisations  :  6752
 total energy-change (2. order) : 0.2106712E-01  (-0.4380010E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0818252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.264011      0.000000     -3.588785 electrons x Angstroem
 Tr[quadrupol]     -7929.771093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321503 eV
 added-field ion interaction         80.812289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45187E+00    rms(broyden)= 0.45187E+00
  rms(prec ) = 0.47741E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0372
  2.4733  2.4733  2.0407  2.0407  1.8258  1.8258  1.9044  1.7049  1.7049  1.7317
  1.7317  1.4184  1.4184  0.0218  0.1883  0.1883  0.0756  0.1042  1.3032  0.6798
  0.6798  1.0629  1.0629  0.7158  0.7158  1.0169  1.0169  0.4668  0.4668  0.5936
  0.5936  0.7060  0.7060  0.7084  0.7084  0.5959  0.6858  0.6858  0.7631  0.6814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       307.24763908
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690336.15133870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.41661486
  PAW double counting   =     43259.29080625   -43359.01006341
  entropy T*S    EENTRO =        -0.14616525
  eigenvalues    EBANDS =     -6901.48568058
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.80387098 eV

  energy without entropy =     -950.65770573  energy(sigma->0) =     -950.73078835


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4236
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     82.4036: real time     83.1402
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4454: real time      2.4637
    MIXING:  cpu time      0.0458: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time     85.3226: real time     86.0806

 eigenvalue-minimisations  :  7504
 total energy-change (2. order) :-0.2482901E+00  (-0.1280197E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0622426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.540323      0.000000     -4.373291 electrons x Angstroem
 Tr[quadrupol]     -7907.589004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.477427 eV
 added-field ion interaction         98.477801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11348E+01    rms(broyden)= 0.11348E+01
  rms(prec ) = 0.12228E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0191
  2.5499  2.5499  2.1101  2.1101  1.7162  1.7162  1.8538  1.7706  1.7706  1.6706
  1.6706  1.5547  1.3353  1.3353  1.3885  0.0198  0.0653  0.1071  0.1071  0.7132
  0.7132  0.1497  0.7160  0.7160  0.3551  0.3551  0.9210  0.9210  0.4743  0.6323
  0.6323  0.7166  0.7166  0.6671  0.6671  0.5946  0.7330  0.7330  0.8071  0.7689
  0.6776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.75722763
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690175.96442123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.24966785
  PAW double counting   =     43248.18666309   -43347.90042615
  entropy T*S    EENTRO =        -0.23354656
  eigenvalues    EBANDS =     -7079.18164244
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.05216104 eV

  energy without entropy =     -950.81861448  energy(sigma->0) =     -950.93538776


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4257
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     82.8430: real time     83.5723
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4171: real time      2.4356
    MIXING:  cpu time      0.0479: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time     85.7368: real time     86.4876

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.1588906E+00  (-0.2262920E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1082526 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.548239      0.000000     -4.395764 electrons x Angstroem
 Tr[quadrupol]     -7889.322838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.482346 eV
 added-field ion interaction         98.983847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22338E+00    rms(broyden)= 0.22337E+00
  rms(prec ) = 0.23772E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0208
  2.5458  2.5458  2.0426  2.0426  1.8951  1.8251  1.8251  1.7097  1.7097  1.7474
  1.7474  1.5797  1.3447  1.3447  1.4107  0.0219  0.0610  0.1023  0.1023  0.7355
  0.7355  0.1533  0.7188  0.7188  0.2959  0.9013  0.9013  0.5974  0.5974  0.4323
  0.4724  0.7277  0.7277  0.6954  0.6954  0.8134  0.8134  0.5899  0.7877  0.7688
  0.6959  0.6959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.25835375
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690073.87359588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.21247333
  PAW double counting   =     43257.90839930   -43357.62408976
  entropy T*S    EENTRO =        -0.13600575
  eigenvalues    EBANDS =     -7181.67312223
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.89327047 eV

  energy without entropy =     -950.75726473  energy(sigma->0) =     -950.82526760


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4231
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     72.5635: real time     73.1955
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.4242: real time      2.4420
    MIXING:  cpu time      0.0471: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time     75.4616: real time     76.1147

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.9719201E-01  (-0.9475847E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1119206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.524047      0.000000     -4.327080 electrons x Angstroem
 Tr[quadrupol]     -7895.968480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.467391 eV
 added-field ion interaction         97.437223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21192E+00    rms(broyden)= 0.21192E+00
  rms(prec ) = 0.22937E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0252
  2.5854  2.5854  2.0935  2.0935  1.8880  1.8880  1.8615  1.8615  1.8469  1.5784
  1.5784  1.5936  1.4305  1.2528  1.2528  0.0222  0.1042  0.1042  0.0632  0.7197
  0.7197  0.1534  0.7297  0.7297  1.1090  0.2989  0.9876  0.9876  0.4498  0.4498
  0.6042  0.6042  0.7226  0.7226  0.6943  0.6943  0.5736  0.5947  0.7789  0.7789
  0.7615  0.7615  0.7759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.72668554
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690116.00634726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.23497351
  PAW double counting   =     43258.48017643   -43358.19148226
  entropy T*S    EENTRO =        -0.13085813
  eigenvalues    EBANDS =     -7137.94354306
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.79607846 eV

  energy without entropy =     -950.66522033  energy(sigma->0) =     -950.73064940


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      0.4199: real time      0.4227
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     80.1834: real time     80.8794
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      2.4197: real time      2.4382
    MIXING:  cpu time      0.0496: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     83.0788: real time     83.7967

 eigenvalue-minimisations  :  7360
 total energy-change (2. order) : 0.9086640E-01  (-0.4799252E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1190584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454994      0.000000     -4.131025 electrons x Angstroem
 Tr[quadrupol]     -7907.109151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.425996 eV
 added-field ion interaction         93.022441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19853E+00    rms(broyden)= 0.19853E+00
  rms(prec ) = 0.23026E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0254
  2.6112  2.6112  2.0428  2.0428  1.8357  1.8357  1.8299  1.8299  1.8612  1.5948
  1.5948  1.6267  1.6267  1.1950  1.1950  1.3140  0.0218  0.0998  0.0998  0.0626
  0.1429  0.7397  0.7397  0.7282  0.7282  0.3277  0.9594  0.9594  0.7857  0.7857
  0.5944  0.5944  0.4460  0.5173  0.5173  0.9085  0.7047  0.7047  0.8204  0.8204
  0.7029  0.7029  0.6139  0.6438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.35329835
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690185.93159397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.27955189
  PAW double counting   =     43258.91232740   -43358.62282301
  entropy T*S    EENTRO =        -0.11573788
  eigenvalues    EBANDS =     -7063.61455161
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.70521206 eV

  energy without entropy =     -950.58947418  energy(sigma->0) =     -950.64734312


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4228
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     77.5217: real time     78.2223
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      2.4197: real time      2.4380
    MIXING:  cpu time      0.0477: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time     80.4156: real time     81.1380

 eigenvalue-minimisations  :  6904
 total energy-change (2. order) : 0.6233551E-01  (-0.2261713E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1207257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.435139      0.000000     -4.074652 electrons x Angstroem
 Tr[quadrupol]     -7913.595588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.414449 eV
 added-field ion interaction         91.753030 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20218E+00    rms(broyden)= 0.20218E+00
  rms(prec ) = 0.23980E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0434
  2.4928  2.4928  2.1084  2.1084  1.9415  1.9415  1.7846  1.7342  1.7342  1.5446
  1.5446  1.5691  0.0241  0.1000  0.1000  0.0700  1.1929  1.1929  0.7600  0.7600
  0.2264  1.1442  0.7572  0.7572  0.5506  0.5506  0.4636  0.4636  0.9999  0.9999
  0.8272  0.8272  0.6239  0.6239  0.8543  0.8543  0.9142  0.7333  0.7333  0.6328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       318.09543425
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690225.53064410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.30890808
  PAW double counting   =     43257.47854430   -43357.18636975
  entropy T*S    EENTRO =        -0.10899142
  eigenvalues    EBANDS =     -7022.73407467
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.64287655 eV

  energy without entropy =     -950.53388513  energy(sigma->0) =     -950.58838084


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4236
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     89.7801: real time     90.5726
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.4237: real time      2.4419
    MIXING:  cpu time      0.0446: real time      0.0450
    --------------------------------------------
      LOOP:  cpu time     92.6771: real time     93.4911

 eigenvalue-minimisations  :  8496
 total energy-change (2. order) : 0.1065509E-01  (-0.1394170E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1065609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.478573      0.000000     -4.197968 electrons x Angstroem
 Tr[quadrupol]     -7914.460178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.439915 eV
 added-field ion interaction         94.529865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24473E+00    rms(broyden)= 0.24473E+00
  rms(prec ) = 0.25944E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0311
  2.4849  2.4849  2.1667  2.1667  1.9505  1.9505  1.7062  1.7062  1.6555  1.6555
  1.5341  1.5341  1.2258  1.2258  0.0235  0.0819  0.0819  0.1160  0.1160  0.7568
  0.7568  1.2336  0.2224  0.7630  0.7630  1.0243  0.9528  0.9528  0.8644  0.8644
  0.5496  0.5496  0.9041  0.6919  0.6919  0.4729  0.7177  0.7177  0.5256  0.6200
  0.8111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.84680423
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690228.26242241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.34421302
  PAW double counting   =     43250.91078175   -43350.60669025
  entropy T*S    EENTRO =        -0.14614472
  eigenvalues    EBANDS =     -7022.75307985
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.63222146 eV

  energy without entropy =     -950.48607674  energy(sigma->0) =     -950.55914910


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4235
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     73.5912: real time     74.2386
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4197: real time      2.4391
    MIXING:  cpu time      0.0461: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time     76.4847: real time     77.1549

 eigenvalue-minimisations  :  6628
 total energy-change (2. order) : 0.7680815E-01  (-0.1207068E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1259963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465503      0.000000     -4.160861 electrons x Angstroem
 Tr[quadrupol]     -7919.345184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.432172 eV
 added-field ion interaction         93.694295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22634E+00    rms(broyden)= 0.22634E+00
  rms(prec ) = 0.27856E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0460
  2.4565  2.4008  2.4008  2.2115  2.2115  2.1102  1.6993  1.6993  1.7388  1.6825
  1.6825  1.2300  1.2300  1.4074  0.0276  0.0904  0.0904  0.0812  0.1186  0.7423
  0.7423  0.3134  0.7578  0.7578  1.0839  1.0839  0.5481  0.5481  0.9017  0.9017
  0.9412  0.9412  0.9964  0.4802  0.5246  0.6303  0.6303  0.6352  0.7432  0.7432
  0.9000  0.8146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.01897609
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690257.23025937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.35073761
  PAW double counting   =     43250.75775705   -43350.45557094
  entropy T*S    EENTRO =        -0.08832258
  eigenvalues    EBANDS =     -6992.94304793
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.55541331 eV

  energy without entropy =     -950.46709073  energy(sigma->0) =     -950.51125202


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4247
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     80.2876: real time     80.9995
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      2.4162: real time      2.4351
    MIXING:  cpu time      0.0484: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time     83.1811: real time     83.9153

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) : 0.1133388E+00  (-0.3934216E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1277063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425234      0.000000     -4.046529 electrons x Angstroem
 Tr[quadrupol]     -7934.201531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.408748 eV
 added-field ion interaction         91.119763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23444E+00    rms(broyden)= 0.23444E+00
  rms(prec ) = 0.29406E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0578
  2.5948  2.5948  2.5038  2.2148  2.2148  1.7308  1.7308  1.7275  1.7275  1.6580
  1.6580  1.2959  1.2959  1.4165  1.4165  1.4100  0.7492  0.7492  0.0252  0.0979
  0.0979  0.0707  0.1146  0.2201  0.7635  0.7635  0.5433  0.5433  0.4492  0.5302
  0.6438  0.6438  0.8749  0.8749  1.0051  0.9031  0.9031  0.9327  0.7427  0.7427
  0.6767  0.8076  0.8273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.46786822
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690345.75635223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.40866559
  PAW double counting   =     43252.39154677   -43352.08922986
  entropy T*S    EENTRO =        -0.07579732
  eigenvalues    EBANDS =     -6901.82309243
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.44207450 eV

  energy without entropy =     -950.36627718  energy(sigma->0) =     -950.40417584


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4231
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     81.9275: real time     82.6912
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4159: real time      2.4344
    MIXING:  cpu time      0.0487: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time     84.8195: real time     85.6049

 eigenvalue-minimisations  :  7512
 total energy-change (2. order) : 0.1469936E+00  (-0.3030527E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1178093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.387564      0.000000     -3.939577 electrons x Angstroem
 Tr[quadrupol]     -7950.606579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.387427 eV
 added-field ion interaction         88.711425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22726E+00    rms(broyden)= 0.22726E+00
  rms(prec ) = 0.26505E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0668
  2.5966  2.5966  2.4650  2.2375  2.2375  1.9041  1.9041  1.7558  1.7558  1.6115
  1.6115  1.6083  1.3137  1.3137  1.4736  1.4736  0.0764  0.0764  0.0280  0.0946
  0.0946  0.7468  0.7468  0.5404  0.5404  0.7402  0.7402  0.4417  0.5549  0.5549
  0.8248  0.8248  0.9476  0.9476  0.5099  0.6471  0.6471  0.9856  0.6597  0.7464
  0.7464  0.9322  0.8794  0.8073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       315.08085189
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690442.34662407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.43452780
  PAW double counting   =     43251.06681514   -43350.75754561
  entropy T*S    EENTRO =        -0.10977196
  eigenvalues    EBANDS =     -6802.69765084
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.29508088 eV

  energy without entropy =     -950.18530891  energy(sigma->0) =     -950.24019489


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      0.4184: real time      0.4209
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     76.2314: real time     76.9206
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4180: real time      2.4360
    MIXING:  cpu time      0.0476: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     79.1222: real time     79.8324

 eigenvalue-minimisations  :  6888
 total energy-change (2. order) : 0.7042190E-01  (-0.2363421E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1208256 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.342537      0.000000     -3.811735 electrons x Angstroem
 Tr[quadrupol]     -7961.898597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.362690 eV
 added-field ion interaction         85.832682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22693E+00    rms(broyden)= 0.22693E+00
  rms(prec ) = 0.26698E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0814
  2.9364  2.8430  2.4395  1.9200  1.9200  1.7361  1.7361  1.8887  1.8887  1.6494
  1.6494  1.3543  1.3543  1.5673  1.4700  1.3314  0.0270  0.0971  0.0971  0.0964
  0.0964  0.7673  0.7673  0.3176  0.7868  0.7868  0.6446  0.6446  0.9964  0.4436
  0.4970  0.4970  0.8296  0.8296  0.6589  0.6589  0.8305  0.8305  0.6848  0.6848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       312.22684558
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690509.43319013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.45236680
  PAW double counting   =     43250.45788869   -43350.14947138
  entropy T*S    EENTRO =        -0.10386636
  eigenvalues    EBANDS =     -6732.70954893
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.22465897 eV

  energy without entropy =     -950.12079261  energy(sigma->0) =     -950.17272579


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      0.4191: real time      0.4221
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     80.8582: real time     81.5985
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.4232: real time      2.4425
    MIXING:  cpu time      0.0456: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time     83.7519: real time     84.5150

 eigenvalue-minimisations  :  7456
 total energy-change (2. order) : 0.1267402E+00  (-0.1418036E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1160346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.297845      0.000000     -3.684847 electrons x Angstroem
 Tr[quadrupol]     -7977.682056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.338945 eV
 added-field ion interaction         82.975405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22663E+00    rms(broyden)= 0.22663E+00
  rms(prec ) = 0.26061E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0912
  3.1051  2.8887  2.5812  2.1520  2.1520  1.6582  1.6582  1.8264  1.7271  1.7271
  1.5825  1.5825  1.3115  1.3115  1.5526  1.3951  0.0304  0.0784  0.0784  0.0781
  0.1342  0.8221  0.8221  0.3473  0.5569  0.5569  0.9598  0.9598  0.4535  0.7044
  0.7044  0.5560  0.5560  0.9136  0.9136  0.5780  0.6810  0.6810  0.8226  0.8226
  0.7182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       309.39331311
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690602.79623840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.50432275
  PAW double counting   =     43249.65180741   -43349.34185448
  entropy T*S    EENTRO =        -0.11282843
  eigenvalues    EBANDS =     -6636.43075751
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.09791879 eV

  energy without entropy =     -949.98509036  energy(sigma->0) =     -950.04150457


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4209
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     78.0245: real time     78.7584
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4295: real time      2.4480
    MIXING:  cpu time      0.0455: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time     80.9248: real time     81.6804

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) : 0.7052877E-01  (-0.1824514E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1183580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.268395      0.000000     -3.601232 electrons x Angstroem
 Tr[quadrupol]     -7988.608337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323737 eV
 added-field ion interaction         81.092554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22462E+00    rms(broyden)= 0.22462E+00
  rms(prec ) = 0.26516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1064
  3.3643  2.9765  2.5950  2.1541  2.1541  1.7490  1.7490  1.8971  1.7777  1.7777
  1.3779  1.3779  1.5861  1.5861  1.4665  1.4665  0.0295  0.0836  0.0836  0.0925
  0.0925  1.1757  0.6250  0.6250  0.6821  0.6821  0.7809  0.7809  0.4364  0.4364
  0.9106  0.9106  0.9396  0.4416  0.6268  0.6268  0.7494  0.7494  0.5977  0.7976
  0.7282  0.7282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       307.52567036
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690664.85490455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.53160014
  PAW double counting   =     43249.65804288   -43349.35132822
  entropy T*S    EENTRO =        -0.10309016
  eigenvalues    EBANDS =     -6572.46769724
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.02739002 eV

  energy without entropy =     -949.92429986  energy(sigma->0) =     -949.97584494


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      0.4145: real time      0.4169
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     83.5025: real time     84.2662
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4372: real time      2.4555
    MIXING:  cpu time      0.0468: real time      0.0473
    --------------------------------------------
      LOOP:  cpu time     86.4080: real time     87.1929

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.1437454E+00  (-0.3631536E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1088236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.218778      0.000000     -3.460358 electrons x Angstroem
 Tr[quadrupol]     -8008.418773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298904 eV
 added-field ion interaction         77.920363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21156E+00    rms(broyden)= 0.21156E+00
  rms(prec ) = 0.23879E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0962
  3.0653  3.0653  2.7448  2.2000  2.2000  1.7673  1.7673  1.8489  1.7407  1.7407
  1.4568  1.4568  1.5514  1.5514  1.5861  1.3656  0.7299  0.7299  0.0810  0.0810
  0.0520  0.1092  0.0369  0.8740  0.8740  1.0781  0.6203  0.6203  0.4259  0.4259
  0.8556  0.8556  0.8789  0.8789  0.4585  0.5400  0.5400  0.7069  0.7069  0.8251
  0.7711  0.6351  0.6351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       304.37831208
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690776.31666513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57796363
  PAW double counting   =     43247.84584667   -43347.54040363
  entropy T*S    EENTRO =        -0.12836606
  eigenvalues    EBANDS =     -6457.73464900
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.88364466 eV

  energy without entropy =     -949.75527860  energy(sigma->0) =     -949.81946163


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      0.4135: real time      0.4160
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     77.5383: real time     78.2476
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4227: real time      2.4413
    MIXING:  cpu time      0.0481: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     80.4289: real time     81.1599

 eigenvalue-minimisations  :  6980
 total energy-change (2. order) : 0.3704986E-01  (-0.2544283E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1094813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.207502      0.000000     -3.428342 electrons x Angstroem
 Tr[quadrupol]     -8010.955641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293399 eV
 added-field ion interaction         77.199432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19365E+00    rms(broyden)= 0.19365E+00
  rms(prec ) = 0.22253E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0849
  3.4083  2.8128  2.8128  2.2086  2.2086  1.7691  1.7691  1.7712  1.7712  1.8299
  1.4657  1.4657  1.5348  1.5348  1.5812  1.3435  0.1757  0.1757  0.0114  0.0492
  0.1145  0.1145  0.7363  0.7363  0.9003  0.9003  0.6140  0.6140  0.4440  0.4440
  1.0446  0.8233  0.8233  0.9103  0.9103  0.8119  0.8119  0.4623  0.4623  0.6441
  0.6441  0.5812  0.7768  0.7114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.66288608
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690790.25708612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58950081
  PAW double counting   =     43247.05209006   -43346.74850965
  entropy T*S    EENTRO =        -0.12958552
  eigenvalues    EBANDS =     -6443.05020723
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.84659481 eV

  energy without entropy =     -949.71700928  energy(sigma->0) =     -949.78180205


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      0.4108: real time      0.4190
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     74.9884: real time     75.6807
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.4221: real time      2.4408
    MIXING:  cpu time      0.0484: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time     77.8770: real time     78.5966

 eigenvalue-minimisations  :  6736
 total energy-change (2. order) : 0.4600754E-02  (-0.4368310E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1085941 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.209070      0.000000     -3.432795 electrons x Angstroem
 Tr[quadrupol]     -8010.357105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.294162 eV
 added-field ion interaction         77.299707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18888E+00    rms(broyden)= 0.18888E+00
  rms(prec ) = 0.21775E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0711
  3.3936  2.8354  2.1650  2.1650  2.0491  1.8184  1.8184  1.6919  1.6919  1.4360
  1.4360  0.9515  0.9515  1.4624  1.2876  1.2876  1.1273  1.1273  0.0676  0.0676
  0.0957  0.0957  0.1055  0.9053  0.9053  0.6139  0.6139  0.9876  0.8307  0.8307
  0.4173  0.4670  0.4670  0.8305  0.6324  0.6324  0.7203  0.7203  0.5714  0.5714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.76239837
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690785.51532217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58321327
  PAW double counting   =     43247.02973803   -43346.72695814
  entropy T*S    EENTRO =        -0.13042292
  eigenvalues    EBANDS =     -6447.87895725
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.84199405 eV

  energy without entropy =     -949.71157113  energy(sigma->0) =     -949.77678259


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      0.4129: real time      0.4158
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     81.9329: real time     82.7062
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4200: real time      2.4388
    MIXING:  cpu time      0.0444: real time      0.0448
    --------------------------------------------
      LOOP:  cpu time     84.8170: real time     85.6124

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) : 0.9744338E-01  (-0.3975310E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0977611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.181357      0.000000     -3.354113 electrons x Angstroem
 Tr[quadrupol]     -8018.808414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.280831 eV
 added-field ion interaction         75.527937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15445E+00    rms(broyden)= 0.15445E+00
  rms(prec ) = 0.17131E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0683
  3.3352  3.0871  2.1612  2.1612  2.0192  1.8171  1.8171  1.7651  1.7651  1.4354
  1.4354  1.4295  1.2131  1.2131  1.2711  0.9895  0.9895  0.0384  0.0384  0.1337
  0.1337  0.1035  1.0984  1.0984  0.6602  0.6602  0.8778  0.8778  0.7888  0.7888
  0.9154  0.5153  0.5153  0.6535  0.6535  0.3871  0.4261  0.4261  0.6721  0.6721
  0.7592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       302.00395879
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690829.16055490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.62244061
  PAW double counting   =     43242.97727516   -43342.67388831
  entropy T*S    EENTRO =        -0.15385943
  eigenvalues    EBANDS =     -6402.39423935
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.74455067 eV

  energy without entropy =     -949.59069124  energy(sigma->0) =     -949.66762096


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      0.4112: real time      0.4138
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     76.5298: real time     77.2231
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4327: real time      2.4515
    MIXING:  cpu time      0.0475: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     79.4289: real time     80.1441

 eigenvalue-minimisations  :  6952
 total energy-change (2. order) : 0.5258778E-01  (-0.4791152E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0956342 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.153698      0.000000     -3.275584 electrons x Angstroem
 Tr[quadrupol]     -8024.224635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267835 eV
 added-field ion interaction         73.759630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14011E+00    rms(broyden)= 0.14011E+00
  rms(prec ) = 0.15535E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0910
  3.3661  3.3661  2.2398  2.2398  2.0105  1.7182  1.7182  1.7786  1.7786  1.5804
  1.5804  1.3380  1.3380  1.4941  1.2833  1.2833  1.1496  1.1496  0.0443  0.0905
  0.0905  0.0823  0.0823  0.8397  0.8397  1.0439  0.8718  0.8718  0.5425  0.5425
  0.5864  0.5864  0.5343  0.5343  0.4118  0.4257  0.9206  0.5999  0.6700  0.6700
  0.7635  0.7635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.24864855
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690858.65081783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.63627620
  PAW double counting   =     43239.99456689   -43339.68929218
  entropy T*S    EENTRO =        -0.15764202
  eigenvalues    EBANDS =     -6371.10801927
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.69196289 eV

  energy without entropy =     -949.53432087  energy(sigma->0) =     -949.61314188


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4116
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     77.9628: real time     78.6548
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4177: real time      2.4360
    MIXING:  cpu time      0.0497: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time     80.8457: real time     81.5592

 eigenvalue-minimisations  :  7072
 total energy-change (2. order) : 0.1033155E+00  (-0.2463184E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0709176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.093922      0.000000     -3.105866 electrons x Angstroem
 Tr[quadrupol]     -8048.132630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240799 eV
 added-field ion interaction         69.937899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26893E+00    rms(broyden)= 0.26893E+00
  rms(prec ) = 0.28302E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0884
  3.3870  3.3870  2.2208  2.2208  2.2427  1.5525  1.5525  1.6935  1.6935  1.8498
  1.5861  1.5861  1.6206  1.6206  1.2189  1.2189  1.2898  1.2898  0.0060  0.0389
  0.1056  0.1056  0.0996  0.8088  0.8088  1.0658  0.8468  0.8468  0.4035  0.4035
  0.5804  0.5804  0.9211  0.6041  0.6041  0.3922  0.4249  0.5259  0.5259  0.6719
  0.6719  0.7630  0.7630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.45395270
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690989.45048541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.69646670
  PAW double counting   =     43239.05705102   -43338.76040067
  entropy T*S    EENTRO =        -0.20349112
  eigenvalues    EBANDS =     -6236.41605735
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.58864736 eV

  energy without entropy =     -949.38515624  energy(sigma->0) =     -949.48690180


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4120
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     73.9828: real time     74.6408
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      3.6079: real time      3.6583
    MIXING:  cpu time      0.0511: real time      0.0516
    --------------------------------------------
      LOOP:  cpu time     78.0583: real time     78.7701

 eigenvalue-minimisations  :  6636
 total energy-change (2. order) :-0.1950255E-01  (-0.1914162E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0665879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.090181      0.000000     -3.095245 electrons x Angstroem
 Tr[quadrupol]     -8049.334238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239155 eV
 added-field ion interaction         69.698737 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36375E+00    rms(broyden)= 0.36375E+00
  rms(prec ) = 0.38501E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0706
  3.3233  3.3233  2.2290  2.2290  2.2247  1.5750  1.5750  1.7138  1.7138  1.8522
  1.6616  1.6616  1.5460  1.4310  1.4310  1.2404  1.2404  1.2449  0.0588  0.0091
  0.0426  0.1159  0.1159  0.0968  0.8637  0.8637  1.0463  0.4082  0.4082  0.5737
  0.5737  0.9107  0.8254  0.8254  0.4086  0.4383  0.5261  0.5261  0.7269  0.7269
  0.7591  0.7591  0.6405  0.6405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.21643546
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690996.40307309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.70263531
  PAW double counting   =     43238.95576052   -43338.65812184
  entropy T*S    EENTRO =        -0.21247752
  eigenvalues    EBANDS =     -6229.24362552
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.60814991 eV

  energy without entropy =     -949.39567239  energy(sigma->0) =     -949.50191115


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4129
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     86.5497: real time     87.3181
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4251: real time      2.4436
    MIXING:  cpu time      0.0503: real time      0.0508
    --------------------------------------------
      LOOP:  cpu time     89.4420: real time     90.2345

 eigenvalue-minimisations  :  8128
 total energy-change (2. order) : 0.4302361E-04  (-0.5621393E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0670214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.090157      0.000000     -3.095178 electrons x Angstroem
 Tr[quadrupol]     -8049.353544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239145 eV
 added-field ion interaction         69.697232 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36483E+00    rms(broyden)= 0.36483E+00
  rms(prec ) = 0.38613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0313
  2.7404  2.7404  2.2059  2.2059  2.0492  1.9468  1.7203  1.7203  1.4883  1.4883
  1.6667  1.5526  1.5526  1.3299  1.0956  1.0956  1.0458  1.0458  0.0646  0.0243
  0.0243  0.0123  0.0838  0.0908  0.8837  0.8837  0.8692  0.8692  0.6926  0.6926
  0.5722  0.5722  0.4282  0.4282  0.4202  0.4625  0.4625  0.7136  0.6557  0.6557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.21494010
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690996.48326584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.70240392
  PAW double counting   =     43238.94835215   -43338.65068237
  entropy T*S    EENTRO =        -0.21260929
  eigenvalues    EBANDS =     -6229.16156233
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.60810688 eV

  energy without entropy =     -949.39549760  energy(sigma->0) =     -949.50180224


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      0.4107: real time      0.4133
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     78.2411: real time     78.9423
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4162: real time      2.4344
    MIXING:  cpu time      0.0458: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time     81.1199: real time     81.8424

 eigenvalue-minimisations  :  7072
 total energy-change (2. order) :-0.3075895E-01  (-0.1251258E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0856110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.133664      0.000000     -3.218702 electrons x Angstroem
 Tr[quadrupol]     -8032.271382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258614 eV
 added-field ion interaction         72.478741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14655E+00    rms(broyden)= 0.14655E+00
  rms(prec ) = 0.15265E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0188
  2.6987  2.6987  2.1927  2.1927  2.0929  1.9576  1.5868  1.5868  1.7174  1.7174
  1.6871  1.5366  1.5366  1.3247  1.1026  1.1026  0.0756  0.0672  0.0529  0.0529
  0.0053  1.0465  1.0465  0.9001  0.9001  0.1005  0.1465  0.8860  0.8860  0.7024
  0.7024  0.5505  0.5505  0.3682  0.4232  0.5041  0.5041  0.7119  0.6629  0.6629
  0.5286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.97698079
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690901.10469670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.64885328
  PAW double counting   =     43240.31112644   -43340.00635464
  entropy T*S    EENTRO =        -0.19086695
  eigenvalues    EBANDS =     -6327.30822482
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.63886584 eV

  energy without entropy =     -949.44799889  energy(sigma->0) =     -949.54343236


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      0.4109: real time      0.4134
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     72.5687: real time     73.2438
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4225: real time      2.4408
    MIXING:  cpu time      0.0452: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     75.4537: real time     76.1503

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) :-0.5387646E-02  (-0.2294187E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0789774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.139786      0.000000     -3.236084 electrons x Angstroem
 Tr[quadrupol]     -8032.416981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261415 eV
 added-field ion interaction         72.870159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23870E+00    rms(broyden)= 0.23870E+00
  rms(prec ) = 0.25029E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0110
  2.7071  2.7071  2.2155  2.2155  2.0987  1.9520  1.5832  1.5832  1.6653  1.6653
  1.6170  1.5711  1.5711  0.2948  1.3036  1.1058  1.1058  1.1230  1.1230  0.8496
  0.8496  0.0609  0.0088  0.0494  0.0494  0.0964  0.1767  0.4828  0.4828  0.8091
  0.8091  0.7970  0.7970  0.7031  0.7031  0.7024  0.5253  0.5253  0.3522  0.4569
  0.4569  0.5120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.36559803
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690899.55472700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.64459362
  PAW double counting   =     43240.15245296   -43339.84700915
  entropy T*S    EENTRO =        -0.20947184
  eigenvalues    EBANDS =     -6329.23000686
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.64425348 eV

  energy without entropy =     -949.43478164  energy(sigma->0) =     -949.53951756


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      0.4107: real time      0.4133
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     85.1710: real time     86.0537
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4230: real time      2.4420
    MIXING:  cpu time      0.0476: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time     88.0599: real time     88.9646

 eigenvalue-minimisations  :  7804
 total energy-change (2. order) :-0.1812467E-01  (-0.2963318E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0680904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.141697      0.000000     -3.241510 electrons x Angstroem
 Tr[quadrupol]     -8035.053001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262292 eV
 added-field ion interaction         72.992352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37426E+00    rms(broyden)= 0.37426E+00
  rms(prec ) = 0.39810E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0135
  2.6082  2.6082  2.3852  2.3852  2.1037  1.8998  1.6072  1.6072  1.6672  1.6672
  1.6697  1.6697  1.5566  1.1288  1.1288  0.7022  0.7022  1.1476  1.1476  0.8680
  0.8680  0.0535  0.0260  0.0260  0.0125  0.1027  0.1027  0.9807  0.9807  0.7184
  0.7184  0.3824  0.3824  0.8321  0.8321  0.6188  0.6188  0.7045  0.3732  0.4486
  0.4486  0.5453  0.5453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.48691333
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690912.95201128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66403411
  PAW double counting   =     43241.43063730   -43341.12588153
  entropy T*S    EENTRO =        -0.22523338
  eigenvalues    EBANDS =     -6315.97515346
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66237815 eV

  energy without entropy =     -949.43714477  energy(sigma->0) =     -949.54976146


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      0.4130: real time      0.4158
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     75.8592: real time     76.6061
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4244: real time      2.4429
    MIXING:  cpu time      0.0500: real time      0.0504
    --------------------------------------------
      LOOP:  cpu time     78.7527: real time     79.5213

 eigenvalue-minimisations  :  6840
 total energy-change (2. order) :-0.1237164E-01  (-0.3331137E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0655932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.141295      0.000000     -3.240369 electrons x Angstroem
 Tr[quadrupol]     -8035.547019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262107 eV
 added-field ion interaction         72.966642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42684E+00    rms(broyden)= 0.42684E+00
  rms(prec ) = 0.45421E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0111
  2.7942  2.7942  2.3990  2.3990  2.1081  1.9287  1.5437  1.5437  1.6986  1.6986
  1.5977  1.5977  1.5566  0.7567  0.7567  1.1317  1.1317  1.1467  1.1467  1.1617
  0.9036  0.9036  0.0541  0.0157  0.0157  0.0465  0.0862  0.1247  0.9199  0.7043
  0.7043  0.8303  0.8303  0.6398  0.6398  0.3834  0.3834  0.2930  0.7089  0.4034
  0.4525  0.4525  0.5500  0.5500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.46138830
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690915.59824576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66802633
  PAW double counting   =     43241.54277725   -43341.23807833
  entropy T*S    EENTRO =        -0.22696285
  eigenvalues    EBANDS =     -6313.31797149
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.67474979 eV

  energy without entropy =     -949.44778693  energy(sigma->0) =     -949.56126836


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      0.4134: real time      0.4160
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     82.4069: real time     83.2037
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4255: real time      2.4493
    MIXING:  cpu time      0.0477: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time     85.2992: real time     86.1230

 eigenvalue-minimisations  :  7628
 total energy-change (2. order) : 0.7698590E-02  (-0.4815782E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0658904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.139414      0.000000     -3.235028 electrons x Angstroem
 Tr[quadrupol]     -8036.116402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261244 eV
 added-field ion interaction         72.846373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39660E+00    rms(broyden)= 0.39660E+00
  rms(prec ) = 0.42220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9846
  2.6655  2.6655  2.1005  2.1005  2.0930  1.8594  1.8594  1.6556  1.6556  1.6018
  1.5330  1.5330  0.7140  0.7140  1.0241  1.0241  1.0488  1.0488  0.9176  0.9176
  0.0549  0.0367  0.0367  0.0200  0.0879  0.5790  0.5790  0.1522  0.9143  0.7502
  0.7502  0.2872  0.7276  0.7276  0.4157  0.4157  0.4834  0.4834  0.5760  0.5760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.34198216
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690918.95928909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67087488
  PAW double counting   =     43241.74150034   -43341.43695154
  entropy T*S    EENTRO =        -0.22419594
  eigenvalues    EBANDS =     -6309.83528877
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66705120 eV

  energy without entropy =     -949.44285526  energy(sigma->0) =     -949.55495323


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4125
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     75.9433: real time     76.6648
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4303: real time      2.4541
    MIXING:  cpu time      0.0442: real time      0.0446
    --------------------------------------------
      LOOP:  cpu time     78.8351: real time     79.5843

 eigenvalue-minimisations  :  6792
 total energy-change (2. order) : 0.4212533E-02  (-0.9332326E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0677681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.141310      0.000000     -3.240410 electrons x Angstroem
 Tr[quadrupol]     -8035.197589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262114 eV
 added-field ion interaction         72.967573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36344E+00    rms(broyden)= 0.36344E+00
  rms(prec ) = 0.38634E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9950
  2.4640  2.4640  2.3551  2.3551  2.0450  1.9711  1.9711  1.5567  1.5567  1.6230
  1.6230  1.6159  0.6903  0.6903  1.0071  1.0071  1.2160  0.0461  0.0327  0.0327
  0.0188  1.0674  1.0674  0.8811  0.8811  0.6156  0.6156  0.9083  0.7854  0.7854
  0.0927  0.7979  0.1517  0.6350  0.6350  0.3113  0.3485  0.5045  0.5045  0.4531
  0.4124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.46231249
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690914.69193432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66997858
  PAW double counting   =     43242.16796282   -43341.86438206
  entropy T*S    EENTRO =        -0.22103087
  eigenvalues    EBANDS =     -6314.22006207
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66283866 eV

  energy without entropy =     -949.44180779  energy(sigma->0) =     -949.55232323


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4171
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     71.4674: real time     72.2116
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4243: real time      2.4464
    MIXING:  cpu time      0.0482: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time     74.3604: real time     75.1297

 eigenvalue-minimisations  :  6164
 total energy-change (2. order) :-0.4863591E-02  (-0.1019355E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0656320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.139158      0.000000     -3.234300 electrons x Angstroem
 Tr[quadrupol]     -8036.204602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261127 eV
 added-field ion interaction         72.829996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40304E+00    rms(broyden)= 0.40304E+00
  rms(prec ) = 0.42916E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9956
  2.6223  2.6223  2.0903  2.0903  2.1617  2.1617  2.0963  1.6429  1.6429  1.6501
  1.6501  1.4189  1.4189  1.1834  0.9864  0.9864  0.6255  0.6255  1.0601  0.8361
  0.8361  0.0550  0.0350  0.0350  0.0192  0.6316  0.6316  0.9137  0.9137  0.0976
  0.1524  0.6936  0.6936  0.2983  0.2983  0.6505  0.6505  0.6001  0.6001  0.4275
  0.4595  0.5506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.32572270
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690919.92360058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67191916
  PAW double counting   =     43241.93634753   -43341.63226723
  entropy T*S    EENTRO =        -0.22423770
  eigenvalues    EBANDS =     -6308.85590290
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66770225 eV

  energy without entropy =     -949.44346456  energy(sigma->0) =     -949.55558340


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      0.4120: real time      0.4150
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     71.8850: real time     72.6279
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4305: real time      2.4548
    MIXING:  cpu time      0.0478: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time     74.7819: real time     75.5527

 eigenvalue-minimisations  :  6424
 total energy-change (2. order) :-0.1351885E-02  (-0.5049185E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0656633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.140082      0.000000     -3.236925 electrons x Angstroem
 Tr[quadrupol]     -8035.997826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261550 eV
 added-field ion interaction         72.889089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40845E+00    rms(broyden)= 0.40845E+00
  rms(prec ) = 0.43493E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0067
  2.6923  2.6923  2.1833  2.1833  2.2676  2.0911  2.0911  1.6479  1.6479  1.6773
  1.6773  1.4419  1.4419  0.6635  0.6635  0.9294  0.9294  0.9889  0.9889  1.2121
  0.0547  0.0369  0.0369  0.0126  1.0533  1.0533  0.0987  0.1502  0.6303  0.6303
  0.7392  0.7392  0.2922  0.2922  0.4607  0.4607  0.7023  0.7023  0.7615  0.6730
  0.4835  0.5837  0.5299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.38439195
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690918.66347374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67047537
  PAW double counting   =     43241.89493529   -43341.59083756
  entropy T*S    EENTRO =        -0.22488982
  eigenvalues    EBANDS =     -6310.17397239
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66905414 eV

  energy without entropy =     -949.44416432  energy(sigma->0) =     -949.55660923


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      0.4126: real time      0.4152
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     78.7880: real time     79.5598
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4302: real time      2.4484
    MIXING:  cpu time      0.0489: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time     81.6856: real time     82.4787

 eigenvalue-minimisations  :  7228
 total energy-change (2. order) : 0.2045833E-02  (-0.3332434E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0669765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.141639      0.000000     -3.241344 electrons x Angstroem
 Tr[quadrupol]     -8035.469116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262265 eV
 added-field ion interaction         72.988599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40783E+00    rms(broyden)= 0.40783E+00
  rms(prec ) = 0.43352E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0297
  2.8535  2.8535  2.4159  2.4159  2.1116  1.9344  1.9344  1.8896  1.6578  1.6578
  1.5281  1.5281  1.4977  1.2335  1.2335  0.6639  0.6639  1.0362  1.0362  0.0603
  0.0387  0.0387  0.0144  1.1305  0.9748  0.9748  1.0208  0.1079  0.1264  0.7572
  0.7572  0.6002  0.6002  0.3042  0.3042  0.7805  0.7805  0.5282  0.5282  0.4327
  0.5293  0.5293  0.6434  0.5996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.48318750
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690915.94851464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66775067
  PAW double counting   =     43242.10574139   -43341.80181405
  entropy T*S    EENTRO =        -0.22405452
  eigenvalues    EBANDS =     -6312.98362143
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66700831 eV

  energy without entropy =     -949.44295378  energy(sigma->0) =     -949.55498105


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      0.4150: real time      0.4177
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     88.1966: real time     89.0729
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4147: real time      2.4336
    MIXING:  cpu time      0.0510: real time      0.0514
    --------------------------------------------
      LOOP:  cpu time     91.0829: real time     91.9813

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) :-0.9502638E-02  (-0.3306466E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0656611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.153610      0.000000     -3.275333 electrons x Angstroem
 Tr[quadrupol]     -8034.684769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267794 eV
 added-field ion interaction         73.753978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43964E+00    rms(broyden)= 0.43964E+00
  rms(prec ) = 0.46804E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9896
  2.9403  2.9403  1.9927  1.9927  1.7743  1.7743  1.8885  1.8885  1.6265  1.6265
  1.3364  1.3364  0.6593  0.6593  1.0650  1.0650  1.1367  1.0829  1.0829  0.0692
  0.0452  0.0452  0.0198  0.6687  0.6687  0.7790  0.7790  0.8534  0.8534  0.1327
  0.1532  0.2311  0.3149  0.4034  0.4034  0.6417  0.6417  0.6447  0.6447  0.7221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.24303704
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690911.78601610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66585111
  PAW double counting   =     43243.68884305   -43343.38419710
  entropy T*S    EENTRO =        -0.22279138
  eigenvalues    EBANDS =     -6317.91555433
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.67651094 eV

  energy without entropy =     -949.45371956  energy(sigma->0) =     -949.56511525


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      0.4135: real time      0.4163
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     76.6314: real time     77.3693
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4276: real time      2.4463
    MIXING:  cpu time      0.0442: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time     79.5234: real time     80.2834

 eigenvalue-minimisations  :  6904
 total energy-change (2. order) : 0.1476993E-01  (-0.5024713E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0687469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.158075      0.000000     -3.288009 electrons x Angstroem
 Tr[quadrupol]     -8035.022030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269871 eV
 added-field ion interaction         74.039411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37878E+00    rms(broyden)= 0.37878E+00
  rms(prec ) = 0.40171E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9987
  2.8949  2.8949  2.1131  2.1131  2.0988  2.0988  1.6775  1.6775  1.6206  1.6206
  1.4546  1.4546  1.1383  1.1383  1.1755  0.6255  0.6255  0.8780  0.8780  0.9866
  0.9866  0.9108  0.9108  0.0717  0.0118  0.0470  0.0470  0.1400  0.1400  0.6875
  0.6875  0.6834  0.6834  0.2799  0.2799  0.3931  0.4528  0.4528  0.6153  0.6153
  0.6855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.52639304
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690914.88964636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66915679
  PAW double counting   =     43245.13919669   -43344.83484513
  entropy T*S    EENTRO =        -0.21438874
  eigenvalues    EBANDS =     -6315.09192406
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66174101 eV

  energy without entropy =     -949.44735227  energy(sigma->0) =     -949.55454664


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      0.4136: real time      0.4170
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     76.2906: real time     77.0335
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4351: real time      2.4538
    MIXING:  cpu time      0.0453: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time     79.1906: real time     79.9559

 eigenvalue-minimisations  :  6920
 total energy-change (2. order) : 0.1751018E-01  (-0.9599451E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0741257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.162662      0.000000     -3.301033 electrons x Angstroem
 Tr[quadrupol]     -8034.752538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272013 eV
 added-field ion interaction         74.332691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29803E+00    rms(broyden)= 0.29803E+00
  rms(prec ) = 0.31389E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0084
  2.9491  2.9491  2.0982  2.0982  2.1369  2.1369  1.8596  1.8596  1.5200  1.5200
  1.5626  1.2435  1.2435  1.3119  1.3119  0.9573  0.9573  0.0920  0.6678  0.6678
  0.0100  0.0438  0.0438  0.9450  0.9450  0.1330  0.1613  0.7132  0.7132  0.8283
  0.8283  0.2913  0.2913  0.7068  0.7068  0.3922  0.4439  0.5629  0.5629  0.5880
  0.5880  0.7112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.81753074
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690914.70838113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66701089
  PAW double counting   =     43245.54952264   -43345.24422523
  entropy T*S    EENTRO =        -0.20530412
  eigenvalues    EBANDS =     -6315.55470138
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.64423082 eV

  energy without entropy =     -949.43892671  energy(sigma->0) =     -949.54157877


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      0.4127: real time      0.4159
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     83.1134: real time     83.9223
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.4337: real time      2.4517
    MIXING:  cpu time      0.0475: real time      0.0479
    --------------------------------------------
      LOOP:  cpu time     86.0178: real time     86.8484

 eigenvalue-minimisations  :  7672
 total energy-change (2. order) :-0.2547842E-01  (-0.3650508E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0675308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.174346      0.000000     -3.334207 electrons x Angstroem
 Tr[quadrupol]     -8038.574705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277508 eV
 added-field ion interaction         75.079700 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46087E+00    rms(broyden)= 0.46087E+00
  rms(prec ) = 0.48865E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0211
  3.0493  2.6151  2.6151  2.2322  2.2322  2.0035  1.5144  1.5144  1.7818  1.7144
  1.7144  1.4373  1.4373  1.2262  1.2262  1.3490  1.1885  0.0656  0.7242  0.7242
  0.9661  0.9661  0.0120  0.0120  0.0506  0.5785  0.5785  0.7035  0.7035  0.1417
  0.1611  0.2627  0.2627  0.8478  0.6992  0.6992  0.4651  0.4651  0.4181  0.6166
  0.6166  0.5940  0.7208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.55904570
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690935.13025095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66824435
  PAW double counting   =     43243.31418912   -43343.00406375
  entropy T*S    EENTRO =        -0.21588786
  eigenvalues    EBANDS =     -6295.89530262
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66970924 eV

  energy without entropy =     -949.45382139  energy(sigma->0) =     -949.56176532


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4168
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     76.1051: real time     76.8646
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      2.4287: real time      2.4523
    MIXING:  cpu time      0.0507: real time      0.0512
    --------------------------------------------
      LOOP:  cpu time     79.0048: real time     79.7914

 eigenvalue-minimisations  :  6744
 total energy-change (2. order) : 0.3232458E-01  (-0.8220479E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0737825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.175429      0.000000     -3.337282 electrons x Angstroem
 Tr[quadrupol]     -8039.471131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278020 eV
 added-field ion interaction         75.148943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37165E+00    rms(broyden)= 0.37165E+00
  rms(prec ) = 0.39127E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0307
  3.0951  3.0951  2.6148  2.1793  2.1793  2.2222  1.9549  1.8262  1.5340  1.5340
  1.4395  1.4395  1.4398  1.4398  1.2258  1.2258  1.1951  0.8105  0.8105  0.0787
  0.9071  0.9071  0.0222  0.0222  0.0484  0.7874  0.7874  0.1170  0.2949  0.2949
  0.2038  0.5366  0.5366  0.3108  0.7829  0.7829  0.7082  0.7082  0.5737  0.5737
  0.4693  0.5112  0.5112  0.6138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.62777621
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690940.78084344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66783156
  PAW double counting   =     43242.67018889   -43342.35943168
  entropy T*S    EENTRO =        -0.20865050
  eigenvalues    EBANDS =     -6290.28857247
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.63738466 eV

  energy without entropy =     -949.42873416  energy(sigma->0) =     -949.53305941


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      0.4126: real time      0.4158
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     88.5544: real time     89.4902
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4301: real time      2.4500
    MIXING:  cpu time      0.0507: real time      0.0512
    --------------------------------------------
      LOOP:  cpu time     91.4544: real time     92.4138

 eigenvalue-minimisations  :  8272
 total energy-change (2. order) :-0.1045996E-02  (-0.6591519E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0698154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.178872      0.000000     -3.347057 electrons x Angstroem
 Tr[quadrupol]     -8043.011108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279651 eV
 added-field ion interaction         75.369049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44053E+00    rms(broyden)= 0.44053E+00
  rms(prec ) = 0.46613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0012
  3.2713  3.2713  2.0230  2.0230  2.1551  1.9852  1.7403  1.7403  1.7142  1.3813
  1.2898  1.2898  1.1721  1.1721  0.1482  0.7830  0.7830  1.1329  0.8190  0.8190
  0.9136  0.9136  0.8922  0.0204  0.0287  0.0754  0.1280  0.2919  0.2919  0.7578
  0.7578  0.2514  0.3237  0.3237  0.6670  0.6670  0.4242  0.4242  0.6019  0.5812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.84625114
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690959.68360315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67303810
  PAW double counting   =     43241.19587221   -43340.88172553
  entropy T*S    EENTRO =        -0.21567621
  eigenvalues    EBANDS =     -6271.60690397
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.63843066 eV

  energy without entropy =     -949.42275445  energy(sigma->0) =     -949.53059255


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4128
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     80.6833: real time     81.5444
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4305: real time      2.4508
    MIXING:  cpu time      0.0437: real time      0.0441
    --------------------------------------------
      LOOP:  cpu time     83.5735: real time     84.4587

 eigenvalue-minimisations  :  7472
 total energy-change (2. order) : 0.8405746E-01  (-0.1122849E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0820605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.189361      0.000000     -3.376837 electrons x Angstroem
 Tr[quadrupol]     -8047.606883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.284650 eV
 added-field ion interaction         76.039641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21004E+00    rms(broyden)= 0.21004E+00
  rms(prec ) = 0.22281E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0204
  3.5229  3.5229  2.0436  2.0436  2.1577  2.0262  1.6827  1.6827  1.6989  1.4557
  1.4557  1.3694  1.3694  1.1788  1.1788  0.7903  0.7903  0.8144  0.8144  0.9681
  0.9681  0.1302  0.9002  0.7805  0.7805  0.3011  0.3011  0.0139  0.0547  0.1093
  0.1093  0.1675  0.6823  0.6823  0.6258  0.5067  0.5067  0.3597  0.3597  0.5010
  0.4275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       302.51184500
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -690982.92525313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.65460028
  PAW double counting   =     43237.66752373   -43337.34605077
  entropy T*S    EENTRO =        -0.21643422
  eigenvalues    EBANDS =     -6248.93492086
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.55437321 eV

  energy without entropy =     -949.33793898  energy(sigma->0) =     -949.44615609


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      0.4122: real time      0.4150
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     80.1755: real time     81.0454
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.4105: real time      2.4319
    MIXING:  cpu time      0.0479: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     83.0529: real time     83.9477

 eigenvalue-minimisations  :  7384
 total energy-change (2. order) : 0.3559830E-01  (-0.8331151E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0877442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.183459      0.000000     -3.360080 electrons x Angstroem
 Tr[quadrupol]     -8054.872930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281832 eV
 added-field ion interaction         75.662309 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18010E+00    rms(broyden)= 0.18010E+00
  rms(prec ) = 0.18956E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0335
  3.7115  3.7115  2.0364  2.0364  2.1547  2.0051  1.6309  1.6309  1.7358  1.6814
  1.6814  1.3666  1.3666  0.8802  0.8802  0.1636  1.1696  1.1696  0.8439  0.8439
  0.0187  0.0580  0.1038  0.1038  0.2968  0.2968  0.9601  0.9601  0.6781  0.6781
  0.8600  0.7681  0.7681  0.2009  0.2963  0.2963  0.6930  0.6930  0.5583  0.5583
  0.4310  0.4310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       302.13733065
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691021.07792199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.64790743
  PAW double counting   =     43234.70393004   -43334.37808577
  entropy T*S    EENTRO =        -0.21282550
  eigenvalues    EBANDS =     -6210.37342653
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.51877491 eV

  energy without entropy =     -949.30594941  energy(sigma->0) =     -949.41236216


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      0.4103: real time      0.4131
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     77.8636: real time     78.6763
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4172: real time      2.4356
    MIXING:  cpu time      0.0494: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     80.7471: real time     81.5815

 eigenvalue-minimisations  :  6936
 total energy-change (2. order) : 0.1604573E-01  (-0.1201709E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0886470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.172915      0.000000     -3.330143 electrons x Angstroem
 Tr[quadrupol]     -8058.091764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276832 eV
 added-field ion interaction         74.988173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13442E+00    rms(broyden)= 0.13442E+00
  rms(prec ) = 0.14195E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0500
  3.9793  3.9793  2.1645  2.1645  2.1660  1.7959  1.7959  2.0101  1.7276  1.6486
  1.6486  1.3633  1.3633  1.2017  1.2017  0.2048  0.8663  0.8663  0.9020  0.9020
  0.9683  0.9683  0.8846  0.6537  0.6537  0.7665  0.7665  0.0163  0.0600  0.1053
  0.1053  0.2769  0.2769  0.2229  0.2739  0.2739  0.6927  0.6927  0.6200  0.5194
  0.5194  0.4406  0.4406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.46819491
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691038.83481051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.64313097
  PAW double counting   =     43233.69413191   -43333.36700919
  entropy T*S    EENTRO =        -0.20631267
  eigenvalues    EBANDS =     -6191.93437135
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.50272918 eV

  energy without entropy =     -949.29641650  energy(sigma->0) =     -949.39957284


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      0.4105: real time      0.4136
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     83.5742: real time     84.3453
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4399: real time      2.4592
    MIXING:  cpu time      0.0509: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time     86.4818: real time     87.2758

 eigenvalue-minimisations  :  7768
 total energy-change (2. order) : 0.2349860E-01  (-0.3146205E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0812369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.148277      0.000000     -3.260193 electrons x Angstroem
 Tr[quadrupol]     -8069.227768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265324 eV
 added-field ion interaction         73.413044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17944E+00    rms(broyden)= 0.17944E+00
  rms(prec ) = 0.19688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0807
  5.3782  3.5358  2.2485  2.2485  1.8219  1.8219  2.0570  1.9036  1.7524  1.7524
  1.4577  1.4577  1.3765  1.3765  0.1680  0.8111  0.8111  1.1084  1.1084  0.8683
  0.8683  1.0465  1.0465  0.8409  0.8409  0.0157  0.0552  0.1084  0.1084  0.2679
  0.2679  0.2211  0.3011  0.3011  0.8734  0.4490  0.4490  0.5183  0.5183  0.7003
  0.7003  0.6811  0.6811  0.6272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.90457357
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691099.86282649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66406853
  PAW double counting   =     43229.62362828   -43329.29178723
  entropy T*S    EENTRO =        -0.22395644
  eigenvalues    EBANDS =     -6129.32724757
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.47923058 eV

  energy without entropy =     -949.25527414  energy(sigma->0) =     -949.36725236


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4122
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     76.9468: real time     77.6572
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4219: real time      2.4404
    MIXING:  cpu time      0.0518: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     79.8372: real time     80.5692

 eigenvalue-minimisations  :  6992
 total energy-change (2. order) : 0.2212870E-01  (-0.1606168E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0866058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.135815      0.000000     -3.224808 electrons x Angstroem
 Tr[quadrupol]     -8076.312274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259596 eV
 added-field ion interaction         72.616253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15364E+00    rms(broyden)= 0.15364E+00
  rms(prec ) = 0.16601E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0735
  5.4460  2.8568  2.1385  2.1385  1.8422  1.8422  1.5840  1.5840  1.8160  1.7557
  1.5085  1.5085  1.2436  1.2436  1.2551  0.9701  0.9701  0.0920  0.9647  0.9647
  0.0161  0.1371  0.1371  0.0638  0.1011  1.0028  0.2987  0.2987  0.8306  0.8306
  0.8716  0.3744  0.3744  0.5962  0.5962  0.5243  0.5243  0.6161  0.5519  0.4678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.11351015
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691136.26912800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.65805641
  PAW double counting   =     43224.78301773   -43324.44639777
  entropy T*S    EENTRO =        -0.21645690
  eigenvalues    EBANDS =     -6092.11402026
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.45710188 eV

  energy without entropy =     -949.24064498  energy(sigma->0) =     -949.34887343


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      0.4121: real time      0.4153
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     81.7931: real time     82.5568
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4254: real time      2.4476
    MIXING:  cpu time      0.0451: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time     84.6823: real time     85.4719

 eigenvalue-minimisations  :  7352
 total energy-change (2. order) : 0.8959364E-02  (-0.6105246E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0928762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.130212      0.000000     -3.208901 electrons x Angstroem
 Tr[quadrupol]     -8082.052841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257041 eV
 added-field ion interaction         72.258050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16228E+00    rms(broyden)= 0.16228E+00
  rms(prec ) = 0.16940E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0839
  5.6120  3.1633  2.1830  2.1830  1.5889  1.5889  1.8682  1.8682  1.8505  1.7329
  1.5884  1.5884  1.2902  1.2902  0.2100  1.2658  1.0046  1.0046  0.6508  0.6508
  0.0189  0.2293  0.2293  0.0650  0.0726  0.1421  0.1421  0.8731  0.8731  1.0028
  0.8376  0.8376  0.8801  0.3739  0.3739  0.4837  0.4837  0.4700  0.6050  0.6050
  0.6578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.75786220
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691166.26111066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.64534118
  PAW double counting   =     43221.28031354   -43320.93830930
  entropy T*S    EENTRO =        -0.19442598
  eigenvalues    EBANDS =     -6061.77213025
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.44814251 eV

  energy without entropy =     -949.25371653  energy(sigma->0) =     -949.35092952


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      0.4114: real time      0.4148
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     79.1101: real time     79.8148
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4280: real time      2.4467
    MIXING:  cpu time      0.0443: real time      0.0451
    --------------------------------------------
      LOOP:  cpu time     81.9996: real time     82.7272

 eigenvalue-minimisations  :  7168
 total energy-change (2. order) : 0.2125429E-01  (-0.5346102E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0932665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.110033      0.000000     -3.151610 electrons x Angstroem
 Tr[quadrupol]     -8086.801578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247945 eV
 added-field ion interaction         70.967971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11091E+00    rms(broyden)= 0.11091E+00
  rms(prec ) = 0.11425E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1057
  5.8021  3.0964  2.2018  2.2018  2.1967  1.9863  1.9863  1.6922  1.6922  1.5752
  1.5752  1.6792  1.3596  1.3596  1.3703  1.0672  1.0672  0.7661  0.7661  0.0782
  0.2835  0.2835  0.0189  0.0573  0.0573  0.1401  0.1401  1.0562  1.0060  0.8799
  0.8185  0.8185  0.6357  0.6357  0.3586  0.3586  0.4550  0.4889  0.4889  0.6236
  0.6236  0.6914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.47687954
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691196.46412631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67303579
  PAW double counting   =     43222.59029694   -43322.24737193
  entropy T*S    EENTRO =        -0.19593424
  eigenvalues    EBANDS =     -6030.29398478
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.42688822 eV

  energy without entropy =     -949.23095398  energy(sigma->0) =     -949.32892110


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      0.4095: real time      0.4120
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     78.3875: real time     79.0848
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4238: real time      2.4429
    MIXING:  cpu time      0.0464: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time     81.2732: real time     81.9928

 eigenvalue-minimisations  :  7172
 total energy-change (2. order) : 0.7315662E-02  (-0.9665317E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0951726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.107202      0.000000     -3.143571 electrons x Angstroem
 Tr[quadrupol]     -8093.209949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246682 eV
 added-field ion interaction         70.786940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13877E+00    rms(broyden)= 0.13877E+00
  rms(prec ) = 0.14197E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1194
  5.8399  2.7556  2.7556  2.3205  2.3205  1.9779  1.9779  1.8985  1.8985  1.7220
  1.5461  1.5461  1.3843  1.3843  1.3408  1.0356  1.0356  0.7763  0.7763  0.0449
  0.2829  0.2829  0.0177  0.0588  0.0588  0.1334  0.1334  1.0508  1.0508  0.9620
  0.9620  0.6616  0.6616  0.3625  0.3625  0.7420  0.7420  0.6877  0.5992  0.5992
  0.4596  0.4596  0.4669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.29711206
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691230.55264537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67930093
  PAW double counting   =     43219.93482281   -43319.58610066
  entropy T*S    EENTRO =        -0.19851089
  eigenvalues    EBANDS =     -5996.02786820
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.41957256 eV

  energy without entropy =     -949.22106167  energy(sigma->0) =     -949.32031711


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4115
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     81.2035: real time     81.9438
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4290: real time      2.4472
    MIXING:  cpu time      0.0513: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time     84.0990: real time     84.8603

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) : 0.9600078E-02  (-0.1579495E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0987194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.089320      0.000000     -3.092800 electrons x Angstroem
 Tr[quadrupol]     -8099.151630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238778 eV
 added-field ion interaction         69.643687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11911E+00    rms(broyden)= 0.11911E+00
  rms(prec ) = 0.12141E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1269
  6.0502  2.9672  2.9672  2.3767  2.3767  1.8436  1.8436  1.9012  1.9012  1.6792
  1.6792  1.7493  1.4089  1.4089  1.4109  1.0863  1.0863  0.8076  0.8076  1.0612
  1.0612  0.0621  0.8991  0.8991  0.0191  0.0617  0.0617  0.1309  0.1309  0.2771
  0.2771  0.8880  0.6811  0.6811  0.3670  0.3670  0.4030  0.4030  0.5991  0.5991
  0.6906  0.6512  0.4797  0.4797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.16176268
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691263.72140931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.68587545
  PAW double counting   =     43219.33089171   -43318.98015614
  entropy T*S    EENTRO =        -0.18318491
  eigenvalues    EBANDS =     -5961.73806873
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40997248 eV

  energy without entropy =     -949.22678757  energy(sigma->0) =     -949.31838003


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4128
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     77.8565: real time     78.7627
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4307: real time      2.4505
    MIXING:  cpu time      0.0470: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time     80.7502: real time     81.6795

 eigenvalue-minimisations  :  6968
 total energy-change (2. order) : 0.3277749E-02  (-0.5029211E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1014994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.085544      0.000000     -3.082080 electrons x Angstroem
 Tr[quadrupol]     -8103.714814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237125 eV
 added-field ion interaction         69.402300 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12859E+00    rms(broyden)= 0.12859E+00
  rms(prec ) = 0.13134E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0677
  4.0733  2.9447  2.9447  2.6647  2.0308  1.9044  1.9044  1.7422  1.7422  1.5342
  1.5342  0.9882  0.9882  1.2411  1.2411  1.0183  1.0183  1.0673  1.0673  0.0816
  0.2893  0.2893  0.0030  0.0193  0.0442  0.1171  0.6793  0.6793  0.2117  0.8646
  0.8646  0.7524  0.7524  0.3450  0.3450  0.4990  0.4990  0.6055  0.6055  0.5102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.92202764
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691287.20935732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.69231780
  PAW double counting   =     43218.80370155   -43318.45102905
  entropy T*S    EENTRO =        -0.18042414
  eigenvalues    EBANDS =     -5938.01824798
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40669473 eV

  energy without entropy =     -949.22627059  energy(sigma->0) =     -949.31648266


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4128
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     78.2019: real time     78.8999
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4319: real time      2.4510
    MIXING:  cpu time      0.0468: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time     81.0960: real time     81.8167

 eigenvalue-minimisations  :  7064
 total energy-change (2. order) : 0.4324636E-03  (-0.6333536E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1024434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.080480      0.000000     -3.067703 electrons x Angstroem
 Tr[quadrupol]     -8106.926049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234918 eV
 added-field ion interaction         69.078544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13275E+00    rms(broyden)= 0.13275E+00
  rms(prec ) = 0.13668E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0964
  4.1396  4.1396  2.6692  2.6692  2.0247  1.8824  1.8824  1.7992  1.7992  1.4988
  1.4988  1.1906  1.1906  1.0941  1.0941  1.1431  1.1431  1.1178  1.1178  0.6934
  0.6934  0.9265  0.9265  0.3197  0.3197  0.0218  0.0218  0.0201  0.0435  0.1180
  0.2315  0.8013  0.6995  0.6995  0.3073  0.3921  0.4492  0.4492  0.6042  0.5601
  0.5601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.60047910
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691302.76570548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.69348203
  PAW double counting   =     43218.52285041   -43318.16972364
  entropy T*S    EENTRO =        -0.17443544
  eigenvalues    EBANDS =     -5922.14752601
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40626227 eV

  energy without entropy =     -949.23182682  energy(sigma->0) =     -949.31904455


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4099
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     78.4248: real time     79.1271
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4339: real time      2.4530
    MIXING:  cpu time      0.0482: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time     81.3204: real time     82.0449

 eigenvalue-minimisations  :  7120
 total energy-change (2. order) :-0.5355196E-03  (-0.6473799E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1068166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.074932      0.000000     -3.051950 electrons x Angstroem
 Tr[quadrupol]     -8113.461555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232512 eV
 added-field ion interaction         68.723832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14985E+00    rms(broyden)= 0.14985E+00
  rms(prec ) = 0.15578E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1387
  5.3512  4.3442  2.7179  2.7179  2.0585  1.8792  1.8792  1.7357  1.7357  1.4966
  1.4966  1.5368  1.5368  1.3115  0.0310  0.0310  0.0220  0.0418  0.3025  0.3025
  0.1183  0.9933  0.9933  1.0896  1.0896  0.8143  0.8143  0.8769  0.8769  0.9604
  0.9604  0.2375  0.8215  0.6969  0.6969  0.3153  0.3397  0.4697  0.4697  0.5674
  0.5674  0.5275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.24817398
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691335.12895951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.69789108
  PAW double counting   =     43217.60316801   -43317.24688062
  entropy T*S    EENTRO =        -0.16840895
  eigenvalues    EBANDS =     -5889.44609854
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40679779 eV

  energy without entropy =     -949.23838884  energy(sigma->0) =     -949.32259331


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4108
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     80.3282: real time     81.0821
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.4248: real time      2.4429
    MIXING:  cpu time      0.0471: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time     83.2149: real time     83.9901

 eigenvalue-minimisations  :  7216
 total energy-change (2. order) :-0.2442174E-02  (-0.1819175E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1083207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.073771      0.000000     -3.048654 electrons x Angstroem
 Tr[quadrupol]     -8116.271439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232010 eV
 added-field ion interaction         68.649619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15902E+00    rms(broyden)= 0.15902E+00
  rms(prec ) = 0.16570E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1348
  5.3647  4.2674  2.7321  2.7321  2.0363  1.8007  1.8007  1.6957  1.6957  1.6983
  1.6983  1.5163  1.5163  1.4152  0.9591  0.9591  1.0741  1.0741  1.0737  1.0737
  0.9193  0.9193  0.3915  0.3915  0.0565  0.0565  0.0146  0.0484  0.1148  0.7759
  0.7759  0.2780  0.3069  0.3069  0.6957  0.6957  0.4791  0.4791  0.7408  0.4388
  0.5611  0.5611  0.6068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.17446286
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691348.65122022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.70047008
  PAW double counting   =     43216.91136201   -43316.55412690
  entropy T*S    EENTRO =        -0.16609488
  eigenvalues    EBANDS =     -5875.85840966
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40923996 eV

  energy without entropy =     -949.24314508  energy(sigma->0) =     -949.32619252


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4103
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     72.5799: real time     73.2354
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      2.4247: real time      2.4428
    MIXING:  cpu time      0.0499: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     75.4680: real time     76.1450

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) : 0.8636502E-03  (-0.2049045E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1075970 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.074343      0.000000     -3.050280 electrons x Angstroem
 Tr[quadrupol]     -8115.710889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232257 eV
 added-field ion interaction         68.686213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15684E+00    rms(broyden)= 0.15684E+00
  rms(prec ) = 0.16320E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1539
  5.4978  4.2321  2.8563  2.8563  2.0668  1.9687  1.9687  1.8053  1.8053  1.6428
  1.6428  1.5825  1.5825  1.0457  1.0457  1.3439  1.0000  1.0000  1.0517  1.0517
  1.0653  1.0653  1.0562  0.6183  0.6183  0.0541  0.0541  0.0155  0.0475  0.1155
  0.3710  0.3710  0.2292  0.3057  0.3866  0.4428  0.4428  0.6855  0.6855  0.5792
  0.5792  0.7074  0.6563  0.5741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.21080923
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691345.85376037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.69914946
  PAW double counting   =     43217.17622438   -43316.81957311
  entropy T*S    EENTRO =        -0.16702806
  eigenvalues    EBANDS =     -5878.68851459
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40837631 eV

  energy without entropy =     -949.24134825  energy(sigma->0) =     -949.32486228


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4123
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     81.2586: real time     81.9961
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      2.4170: real time      2.4353
    MIXING:  cpu time      0.0484: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     84.1397: real time     84.8991

 eigenvalue-minimisations  :  7492
 total energy-change (2. order) : 0.1173552E-02  (-0.7606108E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1072864 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.075000      0.000000     -3.052144 electrons x Angstroem
 Tr[quadrupol]     -8114.821114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232541 eV
 added-field ion interaction         68.728206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15253E+00    rms(broyden)= 0.15253E+00
  rms(prec ) = 0.15937E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1111
  4.0228  4.0228  2.4950  2.4950  2.1941  2.0102  1.9018  1.9018  1.6099  1.6099
  1.3782  1.3782  1.4196  1.0645  1.0645  1.2161  1.2161  1.1067  0.9946  0.9946
  0.0124  0.0689  0.0689  0.0500  0.0987  0.6656  0.6656  0.3255  0.3255  0.2718
  0.2718  0.7565  0.7565  0.7298  0.4608  0.4608  0.5943  0.5943  0.5859  0.5859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.25251839
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691340.83445437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.69361749
  PAW double counting   =     43217.49116658   -43317.13563886
  entropy T*S    EENTRO =        -0.16558610
  eigenvalues    EBANDS =     -5883.74314266
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40720276 eV

  energy without entropy =     -949.24161666  energy(sigma->0) =     -949.32440971


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      0.4102: real time      0.4130
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     80.1177: real time     80.8404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4245: real time      2.4436
    MIXING:  cpu time      0.0540: real time      0.0545
    --------------------------------------------
      LOOP:  cpu time     83.0116: real time     83.7567

 eigenvalue-minimisations  :  7328
 total energy-change (2. order) :-0.5600393E-02  (-0.1786392E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1091648 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.089093      0.000000     -3.092156 electrons x Angstroem
 Tr[quadrupol]     -8108.969182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238678 eV
 added-field ion interaction         69.629194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14820E+00    rms(broyden)= 0.14820E+00
  rms(prec ) = 0.15728E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1298
  4.0958  4.0958  2.8589  2.8589  2.2559  1.9455  1.9455  1.7727  1.7727  1.4696
  1.4696  1.5705  1.4616  1.2683  1.2683  1.0507  1.0507  1.0077  1.0077  0.0127
  0.0672  0.0672  0.0482  0.0893  0.3266  0.3266  0.2528  0.9613  0.6761  0.6761
  0.3266  0.4183  0.4183  0.6106  0.6106  0.7161  0.7161  0.7617  0.8138  0.5987
  0.5987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.14736888
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691307.18234547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.68159430
  PAW double counting   =     43219.02847323   -43318.67691448
  entropy T*S    EENTRO =        -0.16070773
  eigenvalues    EBANDS =     -5918.28458864
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.41280315 eV

  energy without entropy =     -949.25209542  energy(sigma->0) =     -949.33244929


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4115
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     80.5578: real time     81.3626
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4308: real time      2.4494
    MIXING:  cpu time      0.0468: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time     83.4503: real time     84.2768

 eigenvalue-minimisations  :  7280
 total energy-change (2. order) : 0.3502450E-02  (-0.1791565E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1068585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.094331      0.000000     -3.107029 electrons x Angstroem
 Tr[quadrupol]     -8109.050668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240980 eV
 added-field ion interaction         69.964087 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13843E+00    rms(broyden)= 0.13843E+00
  rms(prec ) = 0.14554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1356
  4.1809  4.1809  2.9515  2.9515  2.2309  2.0057  2.0057  1.7279  1.7279  1.5168
  1.5168  1.5033  1.5033  1.0356  1.0356  1.2403  1.2403  1.0019  1.0019  0.0129
  0.0569  0.0569  0.0471  0.0941  0.9983  0.6980  0.6980  0.3210  0.3210  0.2794
  0.2794  0.8532  0.8532  0.7653  0.7653  0.6026  0.6026  0.4329  0.4785  0.6106
  0.6106  0.6977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.47996033
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691306.83375102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.68396947
  PAW double counting   =     43219.67139477   -43319.32057920
  entropy T*S    EENTRO =        -0.16549975
  eigenvalues    EBANDS =     -5918.95911205
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40930070 eV

  energy without entropy =     -949.24380095  energy(sigma->0) =     -949.32655082


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      0.4084: real time      0.4109
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     76.9576: real time     77.7419
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4320: real time      2.4505
    MIXING:  cpu time      0.0473: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time     79.8520: real time     80.6578

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) :-0.1384966E-02  (-0.1250594E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1080699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.102890      0.000000     -3.131329 electrons x Angstroem
 Tr[quadrupol]     -8110.367805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244764 eV
 added-field ion interaction         70.511277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14002E+00    rms(broyden)= 0.14002E+00
  rms(prec ) = 0.14886E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1418
  4.0007  4.0007  2.9754  2.9754  2.2178  1.9528  1.9528  1.9101  1.5201  1.5201
  1.6603  1.6603  1.6067  1.1127  1.1127  1.3893  1.3005  1.0798  1.0798  0.0122
  0.0646  0.0646  0.0490  0.0935  0.9971  0.9078  0.9078  0.2149  0.3519  0.3519
  0.8468  0.8468  0.3937  0.3937  0.6436  0.6436  0.7151  0.7151  0.5962  0.5962
  0.4894  0.5869  0.5869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.02336623
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691311.40472930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.68296289
  PAW double counting   =     43219.84367049   -43319.49277987
  entropy T*S    EENTRO =        -0.16194040
  eigenvalues    EBANDS =     -5914.93555246
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.41068567 eV

  energy without entropy =     -949.24874526  energy(sigma->0) =     -949.32971546


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      0.4159: real time      0.4195
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     75.3780: real time     76.1227
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4199: real time      2.4452
    MIXING:  cpu time      0.0499: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time     78.2701: real time     79.0441

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) :-0.8967529E-03  (-0.1595731E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1091073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.112815      0.000000     -3.159509 electrons x Angstroem
 Tr[quadrupol]     -8110.416309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249189 eV
 added-field ion interaction         71.145832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13910E+00    rms(broyden)= 0.13910E+00
  rms(prec ) = 0.14897E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1523
  3.8424  3.8424  3.5520  2.5206  2.5206  2.1135  2.1135  2.1623  1.6694  1.6694
  1.6989  1.6989  1.1117  1.1117  1.3414  1.3191  1.3191  1.1371  1.1371  1.1943
  0.0122  0.0654  0.0654  0.0477  0.0997  0.1872  0.9190  0.9190  0.3717  0.3717
  0.7557  0.7557  0.3793  0.3793  0.7538  0.7538  0.6212  0.6212  0.6571  0.6571
  0.5018  0.5018  0.6145  0.6145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.65349655
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691309.02861399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67789388
  PAW double counting   =     43220.04523184   -43319.69439918
  entropy T*S    EENTRO =        -0.15971497
  eigenvalues    EBANDS =     -5917.93979330
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.41158242 eV

  energy without entropy =     -949.25186745  energy(sigma->0) =     -949.33172494


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4099
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     74.1509: real time     74.8918
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4213: real time      2.4397
    MIXING:  cpu time      0.0481: real time      0.0487
    --------------------------------------------
      LOOP:  cpu time     77.0343: real time     77.7969

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.2955826E-02  (-0.4376768E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1097593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.125117      0.000000     -3.194435 electrons x Angstroem
 Tr[quadrupol]     -8113.310772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254729 eV
 added-field ion interaction         71.932304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13770E+00    rms(broyden)= 0.13770E+00
  rms(prec ) = 0.14867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1106
  4.0460  2.9882  2.9882  2.2101  2.2101  2.2708  1.7929  1.7929  1.7846  1.6836
  1.6836  1.5282  1.5282  1.2552  1.2552  1.0770  0.9850  0.9850  0.8089  0.8089
  0.0179  0.0771  0.0771  0.0432  0.1050  0.4275  0.4275  0.2074  0.3119  0.3119
  0.8052  0.8052  0.8609  0.7811  0.4860  0.4860  0.6617  0.6617  0.5944  0.5944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.43442825
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691318.05537121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67015454
  PAW double counting   =     43220.34648086   -43319.99597917
  entropy T*S    EENTRO =        -0.15695131
  eigenvalues    EBANDS =     -5909.68570533
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.40862659 eV

  energy without entropy =     -949.25167529  energy(sigma->0) =     -949.33015094


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4107
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     78.6991: real time     79.5192
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      2.4138: real time      2.4329
    MIXING:  cpu time      0.0469: real time      0.0473
    --------------------------------------------
      LOOP:  cpu time     81.5743: real time     82.4164

 eigenvalue-minimisations  :  7048
 total energy-change (2. order) : 0.1037128E-01  (-0.2920380E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1069454 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.125313      0.000000     -3.194992 electrons x Angstroem
 Tr[quadrupol]     -8116.883700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254818 eV
 added-field ion interaction         71.944857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12656E+00    rms(broyden)= 0.12656E+00
  rms(prec ) = 0.13586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1402
  4.6327  3.3593  2.7735  2.7735  2.3166  2.0385  2.0385  1.8188  1.7295  1.7295
  1.4933  1.4933  1.5021  1.5021  1.1282  1.1282  0.0211  0.0504  0.0504  0.0843
  0.0843  0.8046  0.8046  1.0487  0.9607  0.9457  0.9457  0.8588  0.7835  0.7835
  0.1883  0.4259  0.4259  0.3420  0.3933  0.3933  0.6244  0.6244  0.5394  0.5394
  0.5688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.44689290
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691331.49670903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66203735
  PAW double counting   =     43220.49843824   -43320.14988610
  entropy T*S    EENTRO =        -0.16128120
  eigenvalues    EBANDS =     -5896.23206423
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.39825531 eV

  energy without entropy =     -949.23697412  energy(sigma->0) =     -949.31761471


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4122
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     79.7947: real time     80.6122
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4293: real time      2.4470
    MIXING:  cpu time      0.0465: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time     82.6853: real time     83.5244

 eigenvalue-minimisations  :  7312
 total energy-change (2. order) : 0.3168325E-02  (-0.2765678E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1086514 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.142095      0.000000     -3.242640 electrons x Angstroem
 Tr[quadrupol]     -8121.863794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262475 eV
 added-field ion interaction         73.017792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12890E+00    rms(broyden)= 0.12890E+00
  rms(prec ) = 0.14001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1671
  5.4211  3.5172  2.8193  2.8193  2.2225  2.2225  2.2169  1.9086  1.9086  1.5003
  1.5003  1.5548  1.5013  1.5013  1.0795  1.0795  0.0564  0.0564  0.0200  0.0584
  0.1103  1.0569  1.0569  1.0550  0.8162  0.8162  0.1911  0.4135  0.4135  0.7974
  0.7974  0.8597  0.7885  0.7487  0.7487  0.3360  0.4194  0.4194  0.5118  0.5118
  0.5934  0.5934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.51217052
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691346.54775675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.65095791
  PAW double counting   =     43221.18322766   -43320.83674476
  entropy T*S    EENTRO =        -0.15908747
  eigenvalues    EBANDS =     -5882.23217086
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.39508699 eV

  energy without entropy =     -949.23599952  energy(sigma->0) =     -949.31554326


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      0.4013: real time      0.4093
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     77.0399: real time     77.8137
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4274: real time      2.4513
    MIXING:  cpu time      0.0486: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     79.9235: real time     80.7298

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) : 0.7935873E-02  (-0.4325822E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1080110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.157176      0.000000     -3.285459 electrons x Angstroem
 Tr[quadrupol]     -8126.434360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269453 eV
 added-field ion interaction         73.981989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12110E+00    rms(broyden)= 0.12110E+00
  rms(prec ) = 0.13355E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1825
  5.7895  3.6298  2.7868  2.7868  2.2836  2.2836  2.2514  1.8390  1.8390  1.6177
  1.6177  1.6049  1.4322  1.4322  1.1360  1.1360  1.1647  1.1647  0.9154  0.9154
  0.0712  0.0712  0.0176  0.0681  0.0681  0.1930  0.9346  0.9346  0.7861  0.7861
  0.8290  0.7193  0.7193  0.4451  0.4451  0.6466  0.6466  0.3901  0.3901  0.4542
  0.4542  0.5759  0.5759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.46938970
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691358.00897753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.63501857
  PAW double counting   =     43221.89188400   -43321.55090455
  entropy T*S    EENTRO =        -0.15814519
  eigenvalues    EBANDS =     -5871.69973287
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.38715112 eV

  energy without entropy =     -949.22900593  energy(sigma->0) =     -949.30807852


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      0.4047: real time      0.4078
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     79.1896: real time     80.0925
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4203: real time      2.4396
    MIXING:  cpu time      0.0495: real time      0.0499
    --------------------------------------------
      LOOP:  cpu time     82.0700: real time     82.9958

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) : 0.1387724E-01  (-0.6704752E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1051022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.166460      0.000000     -3.311817 electrons x Angstroem
 Tr[quadrupol]     -8131.493622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273793 eV
 added-field ion interaction         74.575505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10538E+00    rms(broyden)= 0.10538E+00
  rms(prec ) = 0.11689E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2271
  6.7840  3.6538  2.9160  2.9160  2.2471  2.1565  2.1565  2.0774  2.0774  1.8440
  1.8440  1.5973  1.4309  1.4309  1.0980  1.0980  1.3021  1.1946  1.1036  1.1036
  0.0665  0.0665  0.0170  0.0519  0.1011  0.1868  0.7887  0.7887  0.4435  0.4435
  0.8955  0.8955  0.7849  0.7849  0.8367  0.3737  0.3737  0.7464  0.4731  0.4731
  0.6214  0.6214  0.6063  0.5175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.05856499
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691370.70594099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.62011924
  PAW double counting   =     43223.11489301   -43322.77960738
  entropy T*S    EENTRO =        -0.16110027
  eigenvalues    EBANDS =     -5859.55451924
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.37327388 eV

  energy without entropy =     -949.21217361  energy(sigma->0) =     -949.29272374


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      0.4047: real time      0.4074
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     79.3673: real time     80.1712
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.4268: real time      2.4451
    MIXING:  cpu time      0.0494: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     82.2551: real time     83.0805

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) : 0.2049445E-01  (-0.1322310E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1018432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.167858      0.000000     -3.315786 electrons x Angstroem
 Tr[quadrupol]     -8143.206862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274450 eV
 added-field ion interaction         74.664879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89150E-01    rms(broyden)= 0.89150E-01
  rms(prec ) = 0.10087E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1639
  5.3847  2.7632  2.7632  2.7794  2.1369  2.1369  1.9073  1.9073  1.7880  1.6098
  1.6098  1.6377  1.3244  1.1668  1.1668  0.9172  0.9172  0.0160  0.0459  0.0459
  0.1482  1.0091  1.0091  0.8125  0.8125  0.3490  0.3490  0.4014  0.4014  0.4871
  0.4871  0.7836  0.7836  0.7199  0.7199  0.4926  0.6216  0.6216  0.7702  0.7508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.14728225
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691410.67836002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60675854
  PAW double counting   =     43223.57625078   -43323.24817951
  entropy T*S    EENTRO =        -0.16238511
  eigenvalues    EBANDS =     -5819.62846312
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.35277943 eV

  energy without entropy =     -949.19039432  energy(sigma->0) =     -949.27158687


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      0.4075: real time      0.4104
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     78.7248: real time     79.4891
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4165: real time      2.4352
    MIXING:  cpu time      0.0466: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     81.6012: real time     82.3876

 eigenvalue-minimisations  :  7200
 total energy-change (2. order) : 0.1088410E-01  (-0.7947757E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0886153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.183554      0.000000     -3.360349 electrons x Angstroem
 Tr[quadrupol]     -8139.643150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.281877 eV
 added-field ion interaction         75.668359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61756E-01    rms(broyden)= 0.61756E-01
  rms(prec ) = 0.65416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1565
  5.3923  2.8215  2.8215  2.7320  2.1524  2.1524  1.9292  1.9292  1.6178  1.6178
  1.7538  1.6943  1.3569  0.0176  0.0453  0.0453  1.1275  1.1275  0.9693  0.9693
  0.1481  0.3785  0.3785  1.0047  1.0047  0.7726  0.7726  0.3740  0.4808  0.4808
  0.5093  0.5093  0.8007  0.8007  0.8345  0.8345  0.4933  0.6919  0.6919  0.5536
  0.6304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       302.14333546
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691367.36496115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.56728210
  PAW double counting   =     43229.84789481   -43329.53851349
  entropy T*S    EENTRO =        -0.17562852
  eigenvalues    EBANDS =     -5863.85562131
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.34189533 eV

  energy without entropy =     -949.16626681  energy(sigma->0) =     -949.25408107


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      0.4060: real time      0.4085
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     70.0879: real time     70.8193
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4186: real time      2.4461
    MIXING:  cpu time      0.0477: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time     72.9666: real time     73.7285

 eigenvalue-minimisations  :  6168
 total energy-change (2. order) : 0.7034893E-02  (-0.1078810E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0926733 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.171904      0.000000     -3.327273 electrons x Angstroem
 Tr[quadrupol]     -8147.234627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276355 eV
 added-field ion interaction         74.923561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57149E-01    rms(broyden)= 0.57149E-01
  rms(prec ) = 0.64506E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1656
  5.4280  2.9531  2.9531  2.7310  2.2306  2.2306  1.9350  1.9350  1.8015  1.6184
  1.6184  1.5380  1.3559  1.3559  0.0159  0.0467  0.0467  1.1553  1.1553  0.1523
  0.9603  0.9603  0.3497  0.3497  0.7817  0.7817  0.9156  0.9156  0.8272  0.8272
  0.4006  0.4852  0.4852  0.5234  0.5234  0.4812  0.8281  0.5732  0.6556  0.6556
  0.7088  0.7088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.40405992
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691401.05862363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57451427
  PAW double counting   =     43230.81435523   -43330.50525342
  entropy T*S    EENTRO =        -0.17088547
  eigenvalues    EBANDS =     -5829.42734411
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.33486044 eV

  energy without entropy =     -949.16397497  energy(sigma->0) =     -949.24941770


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      0.4042: real time      0.4071
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     83.7555: real time     84.6077
       DOS:  cpu time      0.0044: real time      0.0046
    CHARGE:  cpu time      2.4186: real time      2.4454
    MIXING:  cpu time      0.0489: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time     86.6355: real time     87.5182

 eigenvalue-minimisations  :  7624
 total energy-change (2. order) : 0.3219048E-02  (-0.1309348E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0936999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.160578      0.000000     -3.295116 electrons x Angstroem
 Tr[quadrupol]     -8151.311546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.271039 eV
 added-field ion interaction         74.199442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59914E-01    rms(broyden)= 0.59914E-01
  rms(prec ) = 0.69175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1770
  5.4601  2.9708  2.9708  2.6367  2.6367  2.0429  2.0429  1.8727  1.8727  1.7379
  1.7379  1.4911  1.4911  1.5041  1.1684  1.1684  0.0155  0.0455  0.0455  0.9253
  0.9253  0.1443  0.3730  0.3730  0.8338  0.8338  0.9602  0.9246  0.9246  0.8435
  0.8435  0.3972  0.3972  0.5332  0.5332  0.4776  0.6081  0.6081  0.6465  0.6465
  0.5840  0.6815  0.6815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.68525656
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691419.83662732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57916284
  PAW double counting   =     43231.39904893   -43331.09088356
  entropy T*S    EENTRO =        -0.16825190
  eigenvalues    EBANDS =     -5809.93366370
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.33164139 eV

  energy without entropy =     -949.16338949  energy(sigma->0) =     -949.24751544


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      0.4042: real time      0.4068
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     74.4923: real time     75.2373
       DOS:  cpu time      0.0046: real time      0.0047
    CHARGE:  cpu time      2.4206: real time      2.4386
    MIXING:  cpu time      0.0495: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     77.3758: real time     78.1422

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.4398110E-02  (-0.9284544E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0930166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.145974      0.000000     -3.253654 electrons x Angstroem
 Tr[quadrupol]     -8156.569348

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.264261 eV
 added-field ion interaction         73.265806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59172E-01    rms(broyden)= 0.59172E-01
  rms(prec ) = 0.68019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1849
  5.5040  3.2585  2.8517  2.8517  2.4549  2.0999  2.0999  1.9529  1.9529  1.6058
  1.6058  1.6128  1.4826  1.4826  0.0144  0.0472  0.0472  1.1663  1.1663  0.1522
  0.9252  0.9252  1.0337  1.0337  0.3246  0.3246  0.7637  0.7637  1.0286  0.3478
  0.4837  0.4837  0.5973  0.5973  0.4825  0.4825  0.9345  0.8514  0.8514  0.6012
  0.7459  0.7459  0.6981  0.6981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.75839828
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691444.48814684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58484027
  PAW double counting   =     43231.49692577   -43331.18832040
  entropy T*S    EENTRO =        -0.16872415
  eigenvalues    EBANDS =     -5784.35653297
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.32724328 eV

  energy without entropy =     -949.15851913  energy(sigma->0) =     -949.24288121


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      0.4035: real time      0.4061
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     75.8305: real time     76.5620
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4193: real time      2.4375
    MIXING:  cpu time      0.0486: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     78.7075: real time     79.4603

 eigenvalue-minimisations  :  6820
 total energy-change (2. order) : 0.2258689E-02  (-0.4419958E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0925491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.139157      0.000000     -3.234297 electrons x Angstroem
 Tr[quadrupol]     -8158.581571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261126 eV
 added-field ion interaction         72.829916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56865E-01    rms(broyden)= 0.56865E-01
  rms(prec ) = 0.65066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1915
  4.9346  4.4039  2.9045  2.3588  2.3588  1.9783  1.8827  1.8827  1.7756  1.6538
  1.4943  1.4943  1.3781  1.3781  1.1576  1.1576  0.0157  0.0595  0.0595  0.2102
  0.2624  0.2624  0.9480  0.9480  0.9599  0.8508  0.8508  0.6757  0.6757  0.6019
  0.6019  0.7599  0.7599  0.4097  0.4097  0.5047  0.6988  0.6988  0.6511  0.5932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.32564301
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691452.18194314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58307623
  PAW double counting   =     43231.32377773   -43331.01500550
  entropy T*S    EENTRO =        -0.16931858
  eigenvalues    EBANDS =     -5776.22553111
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.32498459 eV

  energy without entropy =     -949.15566602  energy(sigma->0) =     -949.24032531


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      0.3991: real time      0.4024
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     75.1178: real time     75.8236
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4211: real time      2.4394
    MIXING:  cpu time      0.0451: real time      0.0456
    --------------------------------------------
      LOOP:  cpu time     77.9892: real time     78.7169

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.5634251E-02  (-0.1534597E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0909159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.125410      0.000000     -3.195269 electrons x Angstroem
 Tr[quadrupol]     -8163.543517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254862 eV
 added-field ion interaction         71.951088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48008E-01    rms(broyden)= 0.48008E-01
  rms(prec ) = 0.53990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2175
  5.3598  4.9315  2.8002  2.4323  2.4323  2.0730  2.0730  1.8948  1.8948  1.5044
  1.5044  1.4537  1.3091  1.3091  0.0150  0.0726  0.0726  0.0960  1.1152  1.1152
  1.1260  1.1260  0.2795  0.2795  0.9687  0.8806  0.8806  0.7352  0.7352  0.5598
  0.5598  0.7105  0.7105  0.4169  0.4349  0.5048  0.5717  0.7440  0.7440  0.6894
  0.8031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.45307893
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691469.81056284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57855071
  PAW double counting   =     43230.90470387   -43330.59684581
  entropy T*S    EENTRO =        -0.17220286
  eigenvalues    EBANDS =     -5757.71038912
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.31935034 eV

  energy without entropy =     -949.14714749  energy(sigma->0) =     -949.23324891


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      0.3998: real time      0.4025
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     75.0453: real time     75.7606
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.4277: real time      2.4460
    MIXING:  cpu time      0.0462: real time      0.0466
    --------------------------------------------
      LOOP:  cpu time     77.9260: real time     78.6628

 eigenvalue-minimisations  :  6652
 total energy-change (2. order) : 0.2987928E-02  (-0.8836155E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0902510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.115901      0.000000     -3.168269 electrons x Angstroem
 Tr[quadrupol]     -8166.859990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250573 eV
 added-field ion interaction         71.343106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41090E-01    rms(broyden)= 0.41090E-01
  rms(prec ) = 0.46304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2155
  5.9388  4.7853  2.7839  2.4178  2.4178  2.0998  2.0998  1.8904  1.8904  1.5300
  1.5300  1.4456  1.2156  1.2156  1.3076  1.3076  1.1656  1.1656  0.0201  0.0201
  0.1555  0.1555  0.9717  0.8875  0.8875  0.7645  0.7645  0.7733  0.7733  0.6963
  0.6963  0.3200  0.3200  0.3223  0.4520  0.4520  0.4628  0.4628  0.7224  0.5844
  0.5514  0.6277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.84938625
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691483.13951383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57710958
  PAW double counting   =     43230.35740832   -43330.04935972
  entropy T*S    EENTRO =        -0.17365740
  eigenvalues    EBANDS =     -5743.77205238
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.31636241 eV

  energy without entropy =     -949.14270501  energy(sigma->0) =     -949.22953371


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      0.4004: real time      0.4028
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     84.2703: real time     85.0089
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4344: real time      2.4544
    MIXING:  cpu time      0.0469: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time     87.1588: real time     87.9202

 eigenvalue-minimisations  :  7792
 total energy-change (2. order) : 0.2326386E-02  (-0.3905536E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0891714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.106627      0.000000     -3.141939 electrons x Angstroem
 Tr[quadrupol]     -8168.577541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.246426 eV
 added-field ion interaction         70.750198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34282E-01    rms(broyden)= 0.34282E-01
  rms(prec ) = 0.38316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2531
  6.8527  4.8274  2.7692  2.4574  2.4574  2.1300  2.1300  1.9201  1.9201  1.5371
  1.5371  1.3417  1.3417  1.4863  1.3121  1.3121  0.0160  0.0563  0.1158  0.1158
  1.2427  1.1947  0.5733  0.5733  0.2842  0.2842  0.9770  0.9770  0.9388  0.9388
  0.7818  0.7818  0.4137  0.4137  0.6375  0.6375  0.7340  0.7340  0.4941  0.5642
  0.6927  0.6927  0.6855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.26062545
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691489.92378707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57849963
  PAW double counting   =     43230.20480864   -43329.89673780
  entropy T*S    EENTRO =        -0.17574532
  eigenvalues    EBANDS =     -5736.39601632
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.31403603 eV

  energy without entropy =     -949.13829070  energy(sigma->0) =     -949.22616337


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      0.3999: real time      0.4025
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     78.1371: real time     78.8376
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4227: real time      2.4409
    MIXING:  cpu time      0.0487: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     81.0141: real time     81.7362

 eigenvalue-minimisations  :  7124
 total energy-change (2. order) : 0.2187071E-02  (-0.5459505E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0889404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.097057      0.000000     -3.114769 electrons x Angstroem
 Tr[quadrupol]     -8170.638945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242182 eV
 added-field ion interaction         70.138380 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28932E-01    rms(broyden)= 0.28932E-01
  rms(prec ) = 0.32978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2880
  7.9633  4.7462  2.7973  2.4828  2.4828  2.3020  2.3020  1.9342  1.9342  1.6194
  1.6194  1.4788  1.4788  1.4840  1.2159  1.2159  0.0164  0.1014  0.1014  0.0409
  1.1940  1.1940  0.9170  0.9170  1.0059  1.0059  1.0446  0.2784  0.2784  0.7410
  0.7410  0.5739  0.5739  0.4135  0.4135  0.7975  0.7975  0.7178  0.7178  0.4966
  0.6987  0.5655  0.6347  0.6347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.65305106
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691495.93921872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57948077
  PAW double counting   =     43230.21998523   -43329.91175504
  entropy T*S    EENTRO =        -0.17626772
  eigenvalues    EBANDS =     -5729.77144130
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.31184896 eV

  energy without entropy =     -949.13558124  energy(sigma->0) =     -949.22371510


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      0.4001: real time      0.4026
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     71.2086: real time     71.9345
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      2.4231: real time      2.4433
    MIXING:  cpu time      0.0483: real time      0.0487
    --------------------------------------------
      LOOP:  cpu time     74.0861: real time     74.8352

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.2068388E-02  (-0.4402511E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0874444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.087395      0.000000     -3.087334 electrons x Angstroem
 Tr[quadrupol]     -8171.984749

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237935 eV
 added-field ion interaction         69.520613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22745E-01    rms(broyden)= 0.22745E-01
  rms(prec ) = 0.25310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2797
  7.6760  5.0303  2.5235  2.3341  2.3341  1.9006  1.9006  1.8169  1.8169  1.4001
  1.4001  1.5293  1.4168  1.4168  0.0184  0.0700  0.0700  0.1791  1.0238  1.0238
  1.0955  1.0955  0.3466  0.3466  0.3403  0.7796  0.7796  1.0460  1.0460  0.6172
  0.6172  0.5088  0.5088  0.5562  0.8401  0.8401  0.6970  0.6970  0.7735  0.7735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.03953199
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691499.91993889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58221130
  PAW double counting   =     43230.23507978   -43329.92632548
  entropy T*S    EENTRO =        -0.17843991
  eigenvalues    EBANDS =     -5725.17621613
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30978057 eV

  energy without entropy =     -949.13134066  energy(sigma->0) =     -949.22056062


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      0.3940: real time      0.4033
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     80.0210: real time     80.8462
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.4327: real time      2.4531
    MIXING:  cpu time      0.0478: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time     82.9021: real time     83.7574

 eigenvalue-minimisations  :  7140
 total energy-change (2. order) : 0.1938257E-02  (-0.5282543E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0876224 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.075956      0.000000     -3.054859 electrons x Angstroem
 Tr[quadrupol]     -8174.912115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232955 eV
 added-field ion interaction         68.789324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19010E-01    rms(broyden)= 0.19010E-01
  rms(prec ) = 0.22190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3265
  8.5853  5.0836  3.0667  2.4219  2.1771  2.1771  1.9302  1.9302  1.3993  1.3993
  1.6138  1.6138  1.3186  1.3186  1.4109  1.4109  0.0169  0.0373  1.2466  0.0952
  0.9736  0.9736  1.0195  1.0195  0.1834  0.9709  0.7697  0.7697  0.6173  0.6173
  0.2841  0.3406  0.3406  0.7806  0.7806  0.5234  0.5234  0.7757  0.6064  0.6064
  0.6555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.31322260
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691509.68689874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58643344
  PAW double counting   =     43230.19462877   -43329.88405937
  entropy T*S    EENTRO =        -0.17837885
  eigenvalues    EBANDS =     -5714.68710691
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30784231 eV

  energy without entropy =     -949.12946346  energy(sigma->0) =     -949.21865289


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      0.4008: real time      0.4032
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     78.1736: real time     79.0011
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4251: real time      2.4452
    MIXING:  cpu time      0.0462: real time      0.0466
    --------------------------------------------
      LOOP:  cpu time     81.0515: real time     81.9020

 eigenvalue-minimisations  :  7080
 total energy-change (2. order) : 0.2235253E-02  (-0.1052614E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0865442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061504      0.000000     -3.013826 electrons x Angstroem
 Tr[quadrupol]     -8176.785628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226739 eV
 added-field ion interaction         67.865343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12976E-01    rms(broyden)= 0.12976E-01
  rms(prec ) = 0.15368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3464
  8.7413  5.3197  3.6650  2.5778  2.2006  2.2006  1.8269  1.8269  1.7518  1.4518
  1.4518  1.5703  1.3041  1.3041  1.3927  1.3927  0.0164  0.0290  0.1149  1.2745
  0.2108  0.6096  0.6096  0.3812  0.3812  0.9564  0.9564  1.0511  1.0511  0.3862
  0.9640  0.8674  0.8674  0.7647  0.7647  0.4845  0.5318  0.5318  0.6508  0.6508
  0.7320  0.7320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.39545683
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691512.35625650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59185768
  PAW double counting   =     43230.49512139   -43330.18353117
  entropy T*S    EENTRO =        -0.18043989
  eigenvalues    EBANDS =     -5711.10213216
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30560706 eV

  energy without entropy =     -949.12516717  energy(sigma->0) =     -949.21538712


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      0.4021: real time      0.4047
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     75.1778: real time     75.9972
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4234: real time      2.4437
    MIXING:  cpu time      0.0482: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time     78.0582: real time     78.9011

 eigenvalue-minimisations  :  6776
 total energy-change (2. order) : 0.1385929E-02  (-0.1231749E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0865262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.048589      0.000000     -2.977157 electrons x Angstroem
 Tr[quadrupol]     -8178.540639

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221255 eV
 added-field ion interaction         67.039648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14899E-01    rms(broyden)= 0.14899E-01
  rms(prec ) = 0.16420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3743
  8.6989  5.9126  4.0981  2.7192  2.2405  2.2405  1.7888  1.7888  1.7659  1.4652
  1.4652  1.5606  1.5606  1.4918  1.2916  1.2916  1.2735  1.2735  0.0068  0.0179
  0.1203  0.9357  0.9357  0.9829  0.9829  0.2170  1.0394  0.3648  0.3648  0.3570
  0.6268  0.6268  0.7668  0.7668  0.7147  0.7147  0.5134  0.5134  0.5374  0.8507
  0.7449  0.7449  0.7200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.57524586
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691511.84425466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59404040
  PAW double counting   =     43230.74919832   -43330.43653698
  entropy T*S    EENTRO =        -0.18200860
  eigenvalues    EBANDS =     -5710.79422223
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30422113 eV

  energy without entropy =     -949.12221253  energy(sigma->0) =     -949.21321683


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      0.4046: real time      0.4073
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     75.3165: real time     76.6244
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4409: real time      2.4591
    MIXING:  cpu time      0.0501: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     78.2188: real time     79.5481

 eigenvalue-minimisations  :  6668
 total energy-change (2. order) : 0.3270580E-03  (-0.9270521E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0858698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042370      0.000000     -2.959501 electrons x Angstroem
 Tr[quadrupol]     -8179.091772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218639 eV
 added-field ion interaction         66.642053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22388E-01    rms(broyden)= 0.22388E-01
  rms(prec ) = 0.23090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3667
  8.8947  5.8881  4.0879  2.7947  2.2126  2.2126  1.8503  1.7470  1.7470  1.4379
  1.4379  1.5371  1.5371  1.3402  1.3402  1.4438  1.4438  0.0136  0.0151  1.4015
  0.1145  0.2170  0.3288  0.3288  0.3532  1.1030  0.9449  0.9449  0.6464  0.6464
  0.5124  0.5124  0.5489  0.6748  0.6748  0.8533  0.8533  0.7931  0.7931  0.8266
  0.8266  0.7273  0.7273  0.8003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.18026765
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691508.33183764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59572977
  PAW double counting   =     43231.23194837   -43330.91925923
  entropy T*S    EENTRO =        -0.18457107
  eigenvalues    EBANDS =     -5713.91048869
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30389407 eV

  energy without entropy =     -949.11932300  energy(sigma->0) =     -949.21160854


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      0.4048: real time      0.4075
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     73.5883: real time     74.3076
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.4189: real time      2.4437
    MIXING:  cpu time      0.0487: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time     76.4676: real time     77.2150

 eigenvalue-minimisations  :  6616
 total energy-change (2. order) : 0.2740975E-04  (-0.1809516E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857788 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042023      0.000000     -2.958514 electrons x Angstroem
 Tr[quadrupol]     -8179.457212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218493 eV
 added-field ion interaction         66.619837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22263E-01    rms(broyden)= 0.22263E-01
  rms(prec ) = 0.22890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3564
  8.5753  5.6014  3.0332  2.7314  2.1159  2.1159  1.8572  1.7383  1.7383  1.4630
  1.4630  1.4965  1.3942  1.3942  0.0230  0.0230  1.3302  0.1225  1.1774  1.1774
  0.2410  1.0199  1.0199  1.0457  0.8975  0.8975  0.4782  0.4782  0.7023  0.7023
  0.3971  0.5914  0.5914  0.5074  0.5074  0.6978  0.6978  0.7744  0.7744  0.6636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.15819776
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691507.62623934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59496890
  PAW double counting   =     43231.64696204   -43331.33475739
  entropy T*S    EENTRO =        -0.18483410
  eigenvalues    EBANDS =     -5714.59248130
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30386666 eV

  energy without entropy =     -949.11903256  energy(sigma->0) =     -949.21144961


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      0.4014: real time      0.4046
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     74.8241: real time     75.5708
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.4309: real time      2.4489
    MIXING:  cpu time      0.0451: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time     77.7082: real time     78.4766

 eigenvalue-minimisations  :  6704
 total energy-change (2. order) :-0.4142276E-03  (-0.9595190E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0863190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.049643      0.000000     -2.980148 electrons x Angstroem
 Tr[quadrupol]     -8179.715143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221700 eV
 added-field ion interaction         67.107001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11982E-01    rms(broyden)= 0.11982E-01
  rms(prec ) = 0.12964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3955
  8.5910  6.3899  2.9704  2.6543  2.1244  2.1244  1.9323  1.9323  1.7339  1.7339
  1.3791  1.3791  1.4588  1.4588  0.0236  0.0236  1.4348  1.4348  0.1263  1.1381
  1.1381  1.1493  1.1493  0.2445  0.9470  0.9470  0.8576  0.8576  0.6242  0.6242
  0.3893  0.4634  0.4634  0.5301  0.5301  0.5469  0.7113  0.7113  0.8555  0.7458
  0.6873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.64215446
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691510.23836861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59104691
  PAW double counting   =     43231.63724628   -43331.32565250
  entropy T*S    EENTRO =        -0.18278886
  eigenvalues    EBANDS =     -5712.46223533
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30428089 eV

  energy without entropy =     -949.12149204  energy(sigma->0) =     -949.21288646


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      0.4014: real time      0.4042
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     79.7836: real time     80.5419
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      2.4338: real time      2.4545
    MIXING:  cpu time      0.0481: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time     82.6739: real time     83.4561

 eigenvalue-minimisations  :  7344
 total energy-change (2. order) : 0.5461548E-03  (-0.3554468E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0862872 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039138      0.000000     -2.950323 electrons x Angstroem
 Tr[quadrupol]     -8182.521121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217285 eV
 added-field ion interaction         66.435386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10135E-01    rms(broyden)= 0.10135E-01
  rms(prec ) = 0.10718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4277
  9.0035  6.8477  3.3721  3.0095  2.4904  2.0986  2.0986  1.8666  1.7275  1.7275
  1.4611  1.4611  1.5557  1.4220  1.4220  0.0220  0.0220  1.3960  0.1269  1.1988
  1.1988  0.2589  1.0286  0.9750  0.9750  0.8952  0.8952  0.7836  0.7836  0.6149
  0.6149  0.7760  0.7760  0.4073  0.4073  0.5107  0.5107  0.5512  0.5512  0.7584
  0.6816  0.6816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.97495497
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691514.92886338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59218972
  PAW double counting   =     43232.23641409   -43331.92491577
  entropy T*S    EENTRO =        -0.18333933
  eigenvalues    EBANDS =     -5707.10449180
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30373474 eV

  energy without entropy =     -949.12039540  energy(sigma->0) =     -949.21206507


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      0.3997: real time      0.4021
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     72.0697: real time     72.8176
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4285: real time      2.4527
    MIXING:  cpu time      0.0463: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time     74.9504: real time     75.7255

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) :-0.8024299E-04  (-0.2445292E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0863742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040106      0.000000     -2.953072 electrons x Angstroem
 Tr[quadrupol]     -8182.916418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217690 eV
 added-field ion interaction         66.497298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69799E-02    rms(broyden)= 0.69799E-02
  rms(prec ) = 0.78050E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4025
  8.9774  6.9190  3.3904  3.0125  2.4856  2.1035  2.1035  1.8695  1.7322  1.7322
  1.4971  1.4971  1.5245  1.4056  1.4056  1.3961  0.0236  0.0236  1.1858  1.1858
  0.1398  0.1398  1.0903  0.9552  0.9552  0.9093  0.9093  0.8052  0.8052  0.6046
  0.6046  0.3280  0.3280  0.7736  0.7736  0.5074  0.5074  0.4642  0.5637  0.5637
  0.6823  0.6823  0.7459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.03646127
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691515.45143756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59170714
  PAW double counting   =     43232.37483068   -43332.06385863
  entropy T*S    EENTRO =        -0.18268861
  eigenvalues    EBANDS =     -5706.64314604
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30381498 eV

  energy without entropy =     -949.12112636  energy(sigma->0) =     -949.21247067


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      0.4018: real time      0.4051
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     76.0611: real time     76.8277
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4145: real time      2.4392
    MIXING:  cpu time      0.0509: real time      0.0514
    --------------------------------------------
      LOOP:  cpu time     78.9341: real time     79.7290

 eigenvalue-minimisations  :  6880
 total energy-change (2. order) : 0.1199867E-03  (-0.2671018E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0862732 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038391      0.000000     -2.948202 electrons x Angstroem
 Tr[quadrupol]     -8183.165417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.216972 eV
 added-field ion interaction         66.387627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64893E-02    rms(broyden)= 0.64893E-02
  rms(prec ) = 0.72005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4225
  9.0823  7.4031  3.3590  2.9928  2.5488  2.0854  2.0854  1.8476  1.5373  1.5373
  1.7171  1.7171  1.5301  1.4037  1.4037  0.0229  0.0229  1.4064  0.1326  1.2235
  1.1800  1.1800  1.0015  1.0015  0.2193  0.7801  0.7801  0.9487  0.9487  0.6037
  0.6037  0.8051  0.8051  0.3987  0.3987  0.7904  0.7904  0.5071  0.5071  0.5741
  0.5741  0.6625  0.7370  0.7322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.92750776
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691515.67166657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59247973
  PAW double counting   =     43232.46984892   -43332.15901946
  entropy T*S    EENTRO =        -0.18288729
  eigenvalues    EBANDS =     -5706.31427486
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30369499 eV

  energy without entropy =     -949.12080771  energy(sigma->0) =     -949.21225135


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      0.4019: real time      0.4045
    SETDIJ:  cpu time      0.0245: real time      0.0247
     EDDAV:  cpu time     81.8663: real time     82.6119
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4189: real time      2.4405
    MIXING:  cpu time      0.0477: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time     84.7611: real time     85.5314

 eigenvalue-minimisations  :  7584
 total energy-change (2. order) : 0.3882127E-03  (-0.1267642E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0860671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032472      0.000000     -2.931399 electrons x Angstroem
 Tr[quadrupol]     -8183.799990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.214506 eV
 added-field ion interaction         66.009254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45420E-02    rms(broyden)= 0.45420E-02
  rms(prec ) = 0.50033E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3865
  8.4903  5.1223  3.3242  2.4520  2.4520  2.1467  2.0296  2.0296  1.7723  1.7723
  1.4695  1.4695  1.4755  1.4755  0.0413  0.0413  1.2629  1.2629  0.1001  1.1351
  1.1351  0.2035  1.0311  1.0311  0.8537  0.8537  0.3989  0.6076  0.6076  0.4720
  0.4720  0.6614  0.6614  0.7701  0.7701  0.8086  0.8086  0.6058  0.6779  0.7049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.55160097
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691514.76472400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59525320
  PAW double counting   =     43232.58428384   -43332.27352356
  entropy T*S    EENTRO =        -0.18320416
  eigenvalues    EBANDS =     -5706.84730983
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30330678 eV

  energy without entropy =     -949.12010262  energy(sigma->0) =     -949.21170470


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      0.3983: real time      0.4008
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     79.5380: real time     80.2910
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4227: real time      2.4421
    MIXING:  cpu time      0.0451: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time     82.4117: real time     83.1870

 eigenvalue-minimisations  :  7256
 total energy-change (2. order) : 0.3676588E-03  (-0.1918485E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0855991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026068      0.000000     -2.913217 electrons x Angstroem
 Tr[quadrupol]     -8184.140462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211854 eV
 added-field ion interaction         65.599827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28066E-02    rms(broyden)= 0.28066E-02
  rms(prec ) = 0.30080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4264
  9.5574  5.8514  3.3997  2.4856  2.4856  2.1895  1.9579  1.9579  1.8467  1.8467
  0.0411  0.0411  1.3486  1.3486  1.4726  1.4726  0.1086  1.2925  1.2925  1.2440
  1.2440  0.2178  1.0306  1.0306  0.4049  0.4049  0.9668  0.8500  0.8500  0.6407
  0.6407  0.8279  0.8279  0.7303  0.7303  0.5029  0.6146  0.6146  0.6574  0.7269
  0.7269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.14482680
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691512.22918030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59749966
  PAW double counting   =     43232.64091786   -43332.33022123
  entropy T*S    EENTRO =        -0.18371115
  eigenvalues    EBANDS =     -5708.97738751
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30293912 eV

  energy without entropy =     -949.11922797  energy(sigma->0) =     -949.21108354


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      0.4010: real time      0.4035
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     76.6476: real time     77.5085
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.4300: real time      2.4629
    MIXING:  cpu time      0.0460: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time     79.5317: real time     80.4286

 eigenvalue-minimisations  :  6808
 total energy-change (2. order) : 0.1418506E-03  (-0.9423288E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0855158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022268      0.000000     -2.902426 electrons x Angstroem
 Tr[quadrupol]     -8184.393427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210287 eV
 added-field ion interaction         65.356835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27064E-02    rms(broyden)= 0.27064E-02
  rms(prec ) = 0.28779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5175
 12.3005  6.4461  3.3712  2.7507  2.7507  2.3901  1.8801  1.8801  1.8624  1.8624
  1.5865  1.5865  0.0402  0.0402  1.4539  1.4539  0.1080  1.3127  1.3127  0.2240
  1.2286  1.1625  1.1625  1.0926  0.4133  0.4133  0.4802  0.6066  0.6066  0.6810
  0.6810  0.8480  0.8480  0.8725  0.8725  0.8686  0.8686  0.7535  0.7535  0.6429
  0.6429  0.6231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.90340170
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691510.50208563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59780843
  PAW double counting   =     43232.81370090   -43332.50296077
  entropy T*S    EENTRO =        -0.18393376
  eigenvalues    EBANDS =     -5710.46304490
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30279727 eV

  energy without entropy =     -949.11886351  energy(sigma->0) =     -949.21083039


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      0.3994: real time      0.4042
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     79.1267: real time     79.9321
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4071: real time      2.4310
    MIXING:  cpu time      0.0468: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time     81.9864: real time     82.8212

 eigenvalue-minimisations  :  7240
 total energy-change (2. order) : 0.1225494E-03  (-0.8112658E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0854969 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017953      0.000000     -2.890175 electrons x Angstroem
 Tr[quadrupol]     -8184.608559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208516 eV
 added-field ion interaction         65.080979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25471E-02    rms(broyden)= 0.25471E-02
  rms(prec ) = 0.26828E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5751
 14.0818  6.9588  3.8060  3.0562  2.3424  2.3424  2.1650  2.1650  1.8688  1.8688
  0.0372  0.0372  1.4970  1.4970  1.4378  1.4378  1.3735  1.3735  1.3810  0.1072
  0.2195  1.1154  1.1154  1.0913  0.9474  0.9474  0.8051  0.8051  0.5886  0.5886
  0.4138  0.4138  0.7075  0.7075  0.5181  0.8525  0.8525  0.7538  0.7538  0.6242
  0.6242  0.6496  0.7976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.62931638
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691508.56269803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59823499
  PAW double counting   =     43232.85571473   -43332.54460949
  entropy T*S    EENTRO =        -0.18394797
  eigenvalues    EBANDS =     -5712.12900209
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30267472 eV

  energy without entropy =     -949.11872675  energy(sigma->0) =     -949.21070074


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      0.3995: real time      0.4021
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     74.8801: real time     75.6474
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      2.4196: real time      2.4375
    MIXING:  cpu time      0.0490: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time     77.7553: real time     78.5436

 eigenvalue-minimisations  :  6704
 total energy-change (2. order) : 0.4437182E-04  (-0.7253277E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0854444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016220      0.000000     -2.885256 electrons x Angstroem
 Tr[quadrupol]     -8184.517981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207806 eV
 added-field ion interaction         64.970216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21334E-02    rms(broyden)= 0.21334E-02
  rms(prec ) = 0.23586E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5911
 14.2846  7.4323  3.8650  3.0838  2.3472  2.3472  2.2235  2.2235  1.8613  1.8613
  1.6189  1.6189  0.0387  0.0387  1.5543  0.1070  1.4308  1.4308  1.3197  1.3197
  1.0904  1.0904  1.2229  0.2171  1.0874  1.0874  0.8417  0.8417  0.6492  0.6492
  0.4105  0.4429  0.4429  0.8843  0.8843  0.6945  0.6945  0.7694  0.7694  0.7595
  0.6268  0.6268  0.6020  0.6173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.51926257
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.55535523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59822421
  PAW double counting   =     43232.90383366   -43332.59278666
  entropy T*S    EENTRO =        -0.18398843
  eigenvalues    EBANDS =     -5714.02613723
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30263035 eV

  energy without entropy =     -949.11864192  energy(sigma->0) =     -949.21063613


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      0.3997: real time      0.4020
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     71.1014: real time     71.8428
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4226: real time      2.4409
    MIXING:  cpu time      0.0505: real time      0.0510
    --------------------------------------------
      LOOP:  cpu time     73.9800: real time     74.7426

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) :-0.3825594E-04  (-0.1711318E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0855279 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016029      0.000000     -2.884713 electrons x Angstroem
 Tr[quadrupol]     -8184.497603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207728 eV
 added-field ion interaction         64.957993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18585E-02    rms(broyden)= 0.18585E-02
  rms(prec ) = 0.19940E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5382
 12.6108  6.3032  3.2210  2.6071  2.6071  2.1800  1.8772  1.8772  1.6397  1.6397
  1.6553  1.6453  1.6453  1.3798  1.3798  0.0612  0.0612  0.0943  1.1717  1.1717
  1.1599  1.1599  1.0374  1.0374  0.3154  0.4334  0.4334  0.4593  0.7562  0.7562
  0.7482  0.7482  0.8260  0.8260  0.6461  0.6461  0.6474  0.6474  0.6549  0.7615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.50711782
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.89554469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59805813
  PAW double counting   =     43232.97790545   -43332.66708898
  entropy T*S    EENTRO =        -0.18383804
  eigenvalues    EBANDS =     -5714.67359506
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30266860 eV

  energy without entropy =     -949.11883056  energy(sigma->0) =     -949.21074958


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      0.4007: real time      0.4036
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     69.2463: real time     69.8884
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4172: real time      2.4359
    MIXING:  cpu time      0.0456: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time     72.1159: real time     72.7800

 eigenvalue-minimisations  :  5896
 total energy-change (2. order) :-0.6486755E-04  (-0.1301955E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016190      0.000000     -2.885171 electrons x Angstroem
 Tr[quadrupol]     -8184.601927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207794 eV
 added-field ion interaction         64.968296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12023E-02    rms(broyden)= 0.12023E-02
  rms(prec ) = 0.12681E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5501
 12.5856  6.4602  3.5951  2.6529  2.1751  2.1751  2.2220  2.2220  1.7064  1.7064
  1.6667  1.6667  1.6601  0.0452  0.0452  0.0804  1.2657  1.2657  1.2881  1.2881
  0.2531  1.1426  1.1426  1.1479  0.9889  0.9889  0.4391  0.4391  0.7771  0.7771
  0.7901  0.7901  0.8347  0.8347  0.7249  0.7249  0.6342  0.6342  0.4797  0.5965
  0.6402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.51735556
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.07017271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59738643
  PAW double counting   =     43233.10376982   -43332.79305803
  entropy T*S    EENTRO =        -0.18345388
  eigenvalues    EBANDS =     -5714.50887742
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30273347 eV

  energy without entropy =     -949.11927959  energy(sigma->0) =     -949.21100653


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      0.4006: real time      0.4035
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     66.9536: real time     67.5672
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4253: real time      2.4439
    MIXING:  cpu time      0.0459: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time     69.8309: real time     70.4664

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) : 0.1954625E-04  (-0.7968724E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0858052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015482      0.000000     -2.883161 electrons x Angstroem
 Tr[quadrupol]     -8184.447328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207505 eV
 added-field ion interaction         64.923031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93483E-03    rms(broyden)= 0.93483E-03
  rms(prec ) = 0.10355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5759
 12.9234  6.7659  4.4196  2.5689  2.2364  2.2364  2.2657  1.8188  1.8188  1.7437
  1.7437  1.7242  1.6085  1.3056  1.3056  0.0560  0.0560  0.0869  1.3766  1.2900
  1.2900  1.1201  1.1201  1.0061  1.0061  0.3568  0.4142  0.4142  0.9588  0.7560
  0.7560  0.7552  0.7552  0.8012  0.8012  0.5118  0.6390  0.6390  0.6992  0.6992
  0.7080  0.6306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.47238009
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691504.98828860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59699562
  PAW double counting   =     43233.16331277   -43332.85257808
  entropy T*S    EENTRO =        -0.18333970
  eigenvalues    EBANDS =     -5715.54551280
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30271393 eV

  energy without entropy =     -949.11937423  energy(sigma->0) =     -949.21104408


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      0.4051: real time      0.4075
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     67.5205: real time     68.1350
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4290: real time      2.4501
    MIXING:  cpu time      0.0489: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time     70.4100: real time     71.0484

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.9716256E-05  (-0.6809795E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0859084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015086      0.000000     -2.882036 electrons x Angstroem
 Tr[quadrupol]     -8184.340819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207343 eV
 added-field ion interaction         64.897709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79943E-03    rms(broyden)= 0.79943E-03
  rms(prec ) = 0.10835E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6007
 13.1641  7.5801  4.5701  2.7353  2.2410  2.1282  2.1282  2.0474  2.0474  1.7410
  1.7410  1.7228  1.6319  0.0592  0.0592  0.0849  1.3239  1.3239  1.3847  1.2771
  1.2771  1.1897  1.1484  1.1484  1.0147  1.0147  0.3272  0.4241  0.4241  0.7617
  0.7617  0.7711  0.7711  0.6133  0.6133  0.5596  0.5596  0.7634  0.7634  0.7811
  0.7811  0.7359  0.6329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.44721996
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691504.10762277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59657009
  PAW double counting   =     43233.18692266   -43332.87621208
  entropy T*S    EENTRO =        -0.18311039
  eigenvalues    EBANDS =     -5716.40078844
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30270421 eV

  energy without entropy =     -949.11959382  energy(sigma->0) =     -949.21114901


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      0.4063: real time      0.4086
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     53.8401: real time     54.3266
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4291: real time      2.4481
    MIXING:  cpu time      0.0500: real time      0.0504
    --------------------------------------------
      LOOP:  cpu time     56.7321: real time     57.2404

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.4681130E-04  (-0.2905815E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0858762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.013961      0.000000     -2.878841 electrons x Angstroem
 Tr[quadrupol]     -8184.241445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206883 eV
 added-field ion interaction         64.825763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70634E-03    rms(broyden)= 0.70634E-03
  rms(prec ) = 0.88535E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6907
 15.5265  8.2223  4.9785  3.0116  2.3280  2.3280  2.3249  2.0312  2.0312  1.8330
  1.8330  1.7275  0.0583  0.0583  0.0866  1.6228  1.3403  1.3403  1.3527  1.3527
  1.3796  1.0761  1.0761  1.1487  1.1487  1.2068  0.3397  0.4276  0.4276  0.7718
  0.7718  0.7758  0.7758  0.6265  0.6265  0.5411  0.7614  0.7614  0.8282  0.8282
  0.6165  0.6787  0.6787  0.7304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.37573342
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691503.21523733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59662764
  PAW double counting   =     43233.20849796   -43332.89783589
  entropy T*S    EENTRO =        -0.18319722
  eigenvalues    EBANDS =     -5717.22156274
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30265740 eV

  energy without entropy =     -949.11946018  energy(sigma->0) =     -949.21105879


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      0.4019: real time      0.4046
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     57.0289: real time     57.5873
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4227: real time      2.4407
    MIXING:  cpu time      0.0497: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time     59.9104: real time     60.4901

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.3752788E-04  (-0.2860109E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0858875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012958      0.000000     -2.875993 electrons x Angstroem
 Tr[quadrupol]     -8184.189722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206474 eV
 added-field ion interaction         64.761627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72586E-03    rms(broyden)= 0.72586E-03
  rms(prec ) = 0.97626E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5426
  8.9405  6.8343  4.5796  3.4182  2.3904  2.2791  2.2791  1.8224  1.8224  1.6852
  1.5560  1.5560  1.4610  1.4610  0.0470  0.0470  1.3896  1.2189  1.2189  1.2523
  0.1915  1.0650  1.0650  0.9648  0.9648  0.4509  0.4509  0.8531  0.8531  0.4781
  0.4781  0.7803  0.7803  0.7010  0.7010  0.8748  0.6705  0.6705  0.6795  0.7738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.31200579
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.57852503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59691396
  PAW double counting   =     43233.22249653   -43332.91186296
  entropy T*S    EENTRO =        -0.18309349
  eigenvalues    EBANDS =     -5717.79487143
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30261987 eV

  energy without entropy =     -949.11952638  energy(sigma->0) =     -949.21107312


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      0.4042: real time      0.4066
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     52.7162: real time     53.2000
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4181: real time      2.4368
    MIXING:  cpu time      0.0448: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time     55.5894: real time     56.0947

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.2303044E-04  (-0.1623569E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0858653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012167      0.000000     -2.873749 electrons x Angstroem
 Tr[quadrupol]     -8184.187698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206152 eV
 added-field ion interaction         64.711098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69522E-03    rms(broyden)= 0.69522E-03
  rms(prec ) = 0.89861E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5665
  9.3069  7.3566  4.9125  3.6659  2.2979  2.2647  2.2647  1.8672  1.8672  1.6793
  1.6256  1.6256  1.4980  1.4980  0.0511  0.0511  1.3943  1.1918  1.1918  1.2602
  0.2376  1.0290  1.0290  0.4079  0.4079  1.0385  1.0385  0.4826  0.4826  0.6894
  0.6894  0.8036  0.8036  0.7950  0.7950  0.6551  0.7151  0.7151  0.8647  0.8647
  0.8114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.26179972
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.64720406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59702692
  PAW double counting   =     43233.21132411   -43332.90067367
  entropy T*S    EENTRO =        -0.18313700
  eigenvalues    EBANDS =     -5717.67604962
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30259684 eV

  energy without entropy =     -949.11945984  energy(sigma->0) =     -949.21102834


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      0.4035: real time      0.4071
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     51.9950: real time     52.4939
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4280: real time      2.4482
    MIXING:  cpu time      0.0461: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time     54.8789: real time     55.4021

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) : 0.2554897E-04  (-0.1175788E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0858906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011488      0.000000     -2.871821 electrons x Angstroem
 Tr[quadrupol]     -8184.140833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205876 eV
 added-field ion interaction         64.667681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60320E-03    rms(broyden)= 0.60320E-03
  rms(prec ) = 0.83169E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5895
  9.4931  7.0569  5.7585  4.0193  2.2529  2.1948  2.1948  2.0460  2.0460  1.7729
  0.0498  0.0498  1.6414  1.5470  1.5470  1.4590  1.4590  1.3874  0.1820  1.1741
  1.1741  1.1064  1.1064  1.1213  0.9954  0.9954  0.4228  0.4228  0.8471  0.8471
  0.7176  0.7176  0.7767  0.7767  0.4792  0.5095  0.6349  0.6349  0.8426  0.8426
  0.7286  0.7286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.21865910
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.24456737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59701045
  PAW double counting   =     43233.21816410   -43332.90753747
  entropy T*S    EENTRO =        -0.18310336
  eigenvalues    EBANDS =     -5718.03551352
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30257129 eV

  energy without entropy =     -949.11946793  energy(sigma->0) =     -949.21101961


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      0.4034: real time      0.4060
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     50.8660: real time     51.3159
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4247: real time      2.4436
    MIXING:  cpu time      0.0477: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time     53.7478: real time     54.2197

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) : 0.3313588E-04  (-0.8968899E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0858498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010423      0.000000     -2.868797 electrons x Angstroem
 Tr[quadrupol]     -8184.196933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205442 eV
 added-field ion interaction         64.599584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42897E-03    rms(broyden)= 0.42896E-03
  rms(prec ) = 0.59389E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6045
  9.7583  7.2844  5.8206  4.2222  2.4412  2.2020  2.2020  2.0611  1.8415  1.8415
  1.5964  1.5964  1.6598  1.6598  0.0508  0.0508  1.3875  1.3875  1.3870  0.1901
  1.2179  1.0561  1.0561  1.1281  1.1281  0.8692  0.8692  0.9579  0.9579  0.4090
  0.4090  0.4334  0.7066  0.7066  0.7598  0.7598  0.8487  0.8006  0.6321  0.6321
  0.7303  0.6991  0.5865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.15099475
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.45771598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59714160
  PAW double counting   =     43233.19445260   -43332.88385406
  entropy T*S    EENTRO =        -0.18315109
  eigenvalues    EBANDS =     -5717.75472274
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30253815 eV

  energy without entropy =     -949.11938707  energy(sigma->0) =     -949.21096261


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      0.4029: real time      0.4054
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     50.2735: real time     50.7310
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      2.4313: real time      2.4494
    MIXING:  cpu time      0.0490: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time     53.1631: real time     53.6418

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.3952766E-04  (-0.6135055E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0858047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009273      0.000000     -2.865533 electrons x Angstroem
 Tr[quadrupol]     -8184.266500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204975 eV
 added-field ion interaction         64.526079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26362E-03    rms(broyden)= 0.26362E-03
  rms(prec ) = 0.34392E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6242
  9.7066  7.8094  5.7919  4.2344  2.8322  2.2569  2.2569  2.0808  1.8813  1.8813
  1.6981  1.6981  1.6153  1.6153  0.0483  0.0483  1.4896  1.4347  1.4347  0.1800
  1.1114  1.1114  1.1951  1.1270  1.1270  0.9729  0.9729  0.4325  0.4325  1.0373
  0.7096  0.7096  0.8471  0.8471  0.7649  0.7649  0.4809  0.5184  0.6233  0.6233
  0.8539  0.8015  0.6807  0.7248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.07795731
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.60823453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59733246
  PAW double counting   =     43233.20663438   -43332.89604678
  entropy T*S    EENTRO =        -0.18323603
  eigenvalues    EBANDS =     -5717.53122220
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30249863 eV

  energy without entropy =     -949.11926259  energy(sigma->0) =     -949.21088061


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      0.4023: real time      0.4050
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     50.7413: real time     51.3826
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      2.4494: real time      2.4868
    MIXING:  cpu time      0.0497: real time      0.0501
    --------------------------------------------
      LOOP:  cpu time     53.6500: real time     54.3318

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.2370065E-04  (-0.9841443E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008410      0.000000     -2.863081 electrons x Angstroem
 Tr[quadrupol]     -8184.351912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204624 eV
 added-field ion interaction         64.470882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15048E-03    rms(broyden)= 0.15047E-03
  rms(prec ) = 0.19359E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6181
  9.4903  6.7058  5.5602  3.6243  3.0146  2.1649  1.9186  1.9186  1.8806  1.8806
  1.7460  1.7460  1.5525  0.0535  0.0847  1.4081  1.4081  1.2557  1.2557  1.1522
  1.1522  1.1107  1.1107  0.2260  0.3142  1.0967  0.7164  0.7164  0.4957  0.4957
  0.6796  0.6796  0.9000  0.9000  0.7243  0.7243  0.7926  0.6793  0.6793  0.7097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.02311124
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.87869134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59728859
  PAW double counting   =     43233.21763734   -43332.90708374
  entropy T*S    EENTRO =        -0.18326577
  eigenvalues    EBANDS =     -5717.20578801
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30247493 eV

  energy without entropy =     -949.11920915  energy(sigma->0) =     -949.21084204


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      0.4024: real time      0.4049
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     50.9464: real time     51.4000
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.4270: real time      2.4460
    MIXING:  cpu time      0.0476: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     53.8302: real time     54.3058

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) : 0.6993068E-05  (-0.4618907E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008097      0.000000     -2.862192 electrons x Angstroem
 Tr[quadrupol]     -8184.373716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204497 eV
 added-field ion interaction         64.450864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82342E-04    rms(broyden)= 0.82340E-04
  rms(prec ) = 0.11853E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6238
  9.6956  6.7158  5.5408  3.6457  3.1383  2.1909  2.1909  1.8786  1.8786  1.9105
  1.9105  1.6746  1.5472  1.5472  0.0523  0.0748  1.4134  1.2956  1.2956  1.1973
  1.1973  0.2544  1.1400  1.1400  1.0124  1.0124  0.4684  0.4684  0.7259  0.7259
  0.4594  0.7451  0.7451  0.5489  0.5489  0.6510  0.8262  0.8262  0.7675  0.7675
  0.7504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.00321968
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.93678412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59713205
  PAW double counting   =     43233.22021828   -43332.90967258
  entropy T*S    EENTRO =        -0.18330771
  eigenvalues    EBANDS =     -5717.12759029
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30246793 eV

  energy without entropy =     -949.11916022  energy(sigma->0) =     -949.21081408


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      0.4018: real time      0.4046
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     49.7652: real time     50.4845
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      2.4328: real time      2.4509
    MIXING:  cpu time      0.0541: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time     52.6613: real time     53.4021

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) :-0.8271192E-05  (-0.2457536E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008137      0.000000     -2.862306 electrons x Angstroem
 Tr[quadrupol]     -8184.340109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204514 eV
 added-field ion interaction         64.453433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69920E-04    rms(broyden)= 0.69919E-04
  rms(prec ) = 0.10432E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6300
  9.7059  6.7439  5.5767  3.6665  3.5468  2.3183  2.1474  1.9256  1.9256  1.9312
  1.9312  1.6731  1.6731  1.6589  0.0449  0.0754  1.2538  1.2538  0.2316  1.2328
  1.2328  1.2657  0.3717  1.1304  1.1304  0.7448  0.7448  1.0045  1.0045  0.6069
  0.6069  0.5210  0.5210  0.7472  0.7472  0.9751  0.9751  0.6738  0.6738  0.6541
  0.8546  0.7575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.00577270
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.80199805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59698262
  PAW double counting   =     43233.20566074   -43332.89513167
  entropy T*S    EENTRO =        -0.18330170
  eigenvalues    EBANDS =     -5717.26477761
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30247620 eV

  energy without entropy =     -949.11917451  energy(sigma->0) =     -949.21082536


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      0.4035: real time      0.4059
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     48.7954: real time     49.2493
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      2.4301: real time      2.4485
    MIXING:  cpu time      0.0476: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     51.6825: real time     52.1577

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.2631568E-05  (-0.1900261E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008052      0.000000     -2.862065 electrons x Angstroem
 Tr[quadrupol]     -8184.317430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204479 eV
 added-field ion interaction         64.447986 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62197E-04    rms(broyden)= 0.62197E-04
  rms(prec ) = 0.94847E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6407
  9.7507  6.8207  5.6499  3.7214  3.6315  2.3062  2.3062  2.2650  2.0391  2.0391
  1.7080  1.7059  1.7059  1.4279  1.4279  0.0455  0.0760  1.4143  1.2219  1.2219
  1.2541  1.2541  0.2342  1.1298  1.1298  0.3558  0.9934  0.9934  0.7732  0.7732
  0.5083  0.5878  0.5878  0.5502  0.7460  0.7460  0.9082  0.9082  0.6398  0.7718
  0.7718  0.7232  0.7232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.00036022
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.67967995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59689413
  PAW double counting   =     43233.20875208   -43332.89822352
  entropy T*S    EENTRO =        -0.18331025
  eigenvalues    EBANDS =     -5717.38158830
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30247884 eV

  energy without entropy =     -949.11916858  energy(sigma->0) =     -949.21082371


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      0.4029: real time      0.4070
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     48.9686: real time     49.3982
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4332: real time      2.4507
    MIXING:  cpu time      0.0525: real time      0.0530
    --------------------------------------------
      LOOP:  cpu time     51.8630: real time     52.3147

 eigenvalue-minimisations  :  3708
 total energy-change (2. order) :-0.7934519E-05  (-0.2195590E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008119      0.000000     -2.862255 electrons x Angstroem
 Tr[quadrupol]     -8184.289858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204506 eV
 added-field ion interaction         64.452277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71141E-04    rms(broyden)= 0.71140E-04
  rms(prec ) = 0.99179E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6438
  9.7066  6.7662  5.7056  4.1081  3.6485  2.6687  2.2914  2.2914  2.0370  2.0370
  1.5378  1.5378  1.7090  1.7090  1.6154  0.0431  0.0758  1.3029  1.3029  1.4050
  0.2405  1.2121  1.2121  1.1205  1.1205  0.3703  0.9569  0.9569  0.5574  0.5574
  0.5248  0.5248  0.7511  0.7511  0.7244  0.7244  0.9889  0.9889  0.8596  0.8596
  0.7258  0.7258  0.7020  0.6723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.00462371
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.54674050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59683850
  PAW double counting   =     43233.21107662   -43332.90055247
  entropy T*S    EENTRO =        -0.18331719
  eigenvalues    EBANDS =     -5717.51873219
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30248677 eV

  energy without entropy =     -949.11916958  energy(sigma->0) =     -949.21082817


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      0.4044: real time      0.4072
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     49.3001: real time     49.7441
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4280: real time      2.4464
    MIXING:  cpu time      0.0478: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time     52.1861: real time     52.6521

 eigenvalue-minimisations  :  3772
 total energy-change (2. order) :-0.1459778E-04  (-0.2821856E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857417 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008310      0.000000     -2.862796 electrons x Angstroem
 Tr[quadrupol]     -8184.230202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204584 eV
 added-field ion interaction         64.464452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69093E-04    rms(broyden)= 0.69093E-04
  rms(prec ) = 0.93074E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6104
  9.3712  5.4281  5.4281  4.0117  3.1094  2.3723  2.3723  2.2119  0.0285  0.0713
  1.7909  1.4853  1.4853  1.5951  1.5951  1.3982  1.3982  1.2306  1.2306  1.3852
  1.3128  0.2534  1.0730  1.0730  0.3352  1.1392  1.0542  0.7383  0.7383  0.5118
  0.5118  0.6371  0.6371  0.7733  0.7733  0.8956  0.6760  0.7792  0.7792  0.7245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.01672138
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.29864418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59669200
  PAW double counting   =     43233.21587798   -43332.90534446
  entropy T*S    EENTRO =        -0.18332339
  eigenvalues    EBANDS =     -5717.77879745
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30250137 eV

  energy without entropy =     -949.11917797  energy(sigma->0) =     -949.21083967


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      0.4052: real time      0.4081
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     51.1870: real time     51.7054
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4131: real time      2.4344
    MIXING:  cpu time      0.0443: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time     54.0551: real time     54.5980

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) :-0.1076015E-04  (-0.2298041E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008487      0.000000     -2.863300 electrons x Angstroem
 Tr[quadrupol]     -8184.189746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204656 eV
 added-field ion interaction         64.475817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72498E-04    rms(broyden)= 0.72498E-04
  rms(prec ) = 0.93497E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6241
  9.4983  5.6008  5.6008  3.9656  3.1137  2.7783  2.3112  2.3112  1.5716  1.5716
  1.8089  1.6881  1.6881  0.0306  0.0691  1.5090  1.3814  1.3814  0.2468  1.3455
  1.2100  1.2100  1.1025  1.1025  0.3516  1.1160  1.0695  0.7675  0.7675  0.5101
  0.5101  0.8777  0.6788  0.6788  0.7755  0.7755  0.7487  0.7487  0.6830  0.6830
  0.7477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.02801505
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.12693448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59659964
  PAW double counting   =     43233.21003928   -43332.89950672
  entropy T*S    EENTRO =        -0.18333255
  eigenvalues    EBANDS =     -5717.96170913
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30251213 eV

  energy without entropy =     -949.11917958  energy(sigma->0) =     -949.21084586


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      0.4012: real time      0.4048
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     50.8992: real time     51.4924
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.4198: real time      2.4449
    MIXING:  cpu time      0.0454: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     53.7739: real time     54.3963

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) :-0.1039356E-04  (-0.1501043E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857488 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008663      0.000000     -2.863800 electrons x Angstroem
 Tr[quadrupol]     -8184.170584

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204727 eV
 added-field ion interaction         64.487075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43613E-04    rms(broyden)= 0.43613E-04
  rms(prec ) = 0.58709E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6737
  9.9212  6.3333  6.3333  4.0409  3.3567  2.9639  2.3462  2.3462  1.9217  1.5472
  1.5472  1.7164  1.6433  1.6433  0.0281  0.0765  1.4204  1.4204  1.3792  1.2232
  1.2232  0.2573  1.1042  1.1042  0.3216  1.1749  0.5207  0.5207  0.6148  0.6148
  0.7191  0.7191  0.7795  0.7795  1.0242  0.9212  0.9212  0.8273  0.7045  0.7045
  0.7644  0.7644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.03920134
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.07051549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59648452
  PAW double counting   =     43233.21336007   -43332.90281410
  entropy T*S    EENTRO =        -0.18332197
  eigenvalues    EBANDS =     -5718.02923365
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30252252 eV

  energy without entropy =     -949.11920055  energy(sigma->0) =     -949.21086154


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      0.4029: real time      0.4067
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     49.8907: real time     50.6590
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4229: real time      2.4410
    MIXING:  cpu time      0.0479: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time     52.7704: real time     53.5611

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.8223229E-05  (-0.1615324E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008800      0.000000     -2.864188 electrons x Angstroem
 Tr[quadrupol]     -8184.158672

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204783 eV
 added-field ion interaction         64.495794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39652E-04    rms(broyden)= 0.39651E-04
  rms(prec ) = 0.50796E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7161
 11.2031  7.1497  6.0482  4.0823  3.5690  3.0304  2.3871  2.3871  1.8018  1.8018
  1.7962  1.7962  1.4632  1.4632  0.0284  0.0725  1.3521  1.3521  1.4020  1.4020
  0.2570  1.1790  1.1790  1.0644  1.0644  0.3293  1.1459  1.0283  1.0283  0.9021
  0.9021  0.7717  0.7717  0.6248  0.6248  0.5251  0.5251  0.7072  0.7072  0.6818
  0.6818  0.7513  0.7513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.04786462
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.03519922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59637139
  PAW double counting   =     43233.21421101   -43332.90366855
  entropy T*S    EENTRO =        -0.18332311
  eigenvalues    EBANDS =     -5718.07310365
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30253075 eV

  energy without entropy =     -949.11920763  energy(sigma->0) =     -949.21086919


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      0.4035: real time      0.4064
    SETDIJ:  cpu time      0.0268: real time      0.0270
     EDDAV:  cpu time     50.5034: real time     50.9641
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4257: real time      2.4441
    MIXING:  cpu time      0.0517: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     53.4129: real time     53.8955

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.8034869E-05  (-0.1208119E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008963      0.000000     -2.864652 electrons x Angstroem
 Tr[quadrupol]     -8184.143365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204849 eV
 added-field ion interaction         64.506245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35368E-04    rms(broyden)= 0.35367E-04
  rms(prec ) = 0.45308E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7924
 12.4541  9.6652  5.3545  4.1703  3.9861  2.9869  2.3763  2.3763  2.0193  2.0193
  0.0276  0.0770  1.7336  1.7336  1.4572  1.4572  1.4134  1.4134  1.4519  1.4519
  0.2509  1.1713  1.1713  1.1069  1.1069  1.2403  0.3379  1.0771  1.0771  0.7326
  0.7326  0.4885  0.6205  0.6205  0.8181  0.8181  0.8359  0.8359  0.5771  0.7780
  0.7780  0.6434  0.7104  0.7104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.05824950
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691502.00017786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59628748
  PAW double counting   =     43233.21602460   -43332.90547543
  entropy T*S    EENTRO =        -0.18331839
  eigenvalues    EBANDS =     -5718.11844543
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30253878 eV

  energy without entropy =     -949.11922039  energy(sigma->0) =     -949.21087959


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4113
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     50.1053: real time     50.5791
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.4061: real time      2.4250
    MIXING:  cpu time      0.0510: real time      0.0514
    --------------------------------------------
      LOOP:  cpu time     52.9781: real time     53.4745

 eigenvalue-minimisations  :  3844
 total energy-change (2. order) :-0.3440306E-05  (-0.9844841E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009039      0.000000     -2.864867 electrons x Angstroem
 Tr[quadrupol]     -8184.134011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204880 eV
 added-field ion interaction         64.511101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30082E-04    rms(broyden)= 0.30082E-04
  rms(prec ) = 0.37150E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9150
 16.1281  9.3265  4.5028  4.5028  3.4188  2.2357  2.2357  2.3141  2.3141  1.7245
  1.7245  0.0484  0.0799  1.6899  1.3475  1.3475  1.4111  1.4111  1.5582  1.3736
  1.3736  0.2416  1.0519  1.0519  0.3767  1.0424  1.0424  0.7571  0.7571  0.9788
  0.5572  0.6995  0.6995  0.8315  0.8315  0.6378  0.7669  0.7669  0.7546  0.6854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.06307409
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.97478694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59621487
  PAW double counting   =     43233.21065075   -43332.90009917
  entropy T*S    EENTRO =        -0.18332532
  eigenvalues    EBANDS =     -5718.14858725
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30254222 eV

  energy without entropy =     -949.11921690  energy(sigma->0) =     -949.21087956


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      0.4133: real time      0.4159
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     51.1342: real time     51.6145
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.4245: real time      2.4433
    MIXING:  cpu time      0.0446: real time      0.0449
    --------------------------------------------
      LOOP:  cpu time     54.0219: real time     54.5240

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.3203633E-05  (-0.8124409E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857477 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009118      0.000000     -2.865092 electrons x Angstroem
 Tr[quadrupol]     -8184.122010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204912 eV
 added-field ion interaction         64.516167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20850E-04    rms(broyden)= 0.20850E-04
  rms(prec ) = 0.29191E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9547
 18.0166  9.3971  4.6459  4.6459  3.4374  2.5622  2.2335  2.2335  2.0735  2.0735
  0.0491  0.0760  1.7592  1.4637  1.4637  1.5998  1.5998  1.3566  1.3566  0.2427
  1.3487  1.3487  1.0778  1.0778  0.4277  1.1064  1.0381  1.0381  0.7364  0.7364
  0.5613  0.5613  0.6674  0.6674  0.8307  0.8307  0.9001  0.6368  0.7485  0.7485
  0.7694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.06810797
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.93649511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59616273
  PAW double counting   =     43233.20897656   -43332.89843353
  entropy T*S    EENTRO =        -0.18332117
  eigenvalues    EBANDS =     -5718.19185964
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30254542 eV

  energy without entropy =     -949.11922426  energy(sigma->0) =     -949.21088484


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      0.4087: real time      0.4119
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     48.8869: real time     49.8225
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4334: real time      2.4514
    MIXING:  cpu time      0.0456: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time     51.7807: real time     52.7380

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.1465087E-05  (-0.4886081E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009148      0.000000     -2.865175 electrons x Angstroem
 Tr[quadrupol]     -8184.122908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204924 eV
 added-field ion interaction         64.518038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18492E-04    rms(broyden)= 0.18492E-04
  rms(prec ) = 0.25636E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0214
 20.6968  9.4538  4.7351  4.7351  3.5845  2.7131  2.2997  2.2997  2.0847  2.0847
  1.6778  1.6778  0.0489  0.0823  1.6242  1.6242  1.3390  1.3390  0.2455  1.4099
  1.4099  1.3052  1.3052  0.3350  1.0665  1.0665  1.0912  1.0331  1.0331  0.7879
  0.7879  0.6609  0.6609  0.5542  0.8044  0.8044  0.6402  0.6402  0.8236  0.8236
  0.7536  0.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.06996788
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.94068663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59615350
  PAW double counting   =     43233.20751318   -43332.89697332
  entropy T*S    EENTRO =        -0.18332677
  eigenvalues    EBANDS =     -5718.18951151
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30254689 eV

  energy without entropy =     -949.11922012  energy(sigma->0) =     -949.21088351


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      0.4113: real time      0.4138
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     50.7714: real time     51.2246
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4148: real time      2.4336
    MIXING:  cpu time      0.0479: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time     53.6508: real time     54.1259

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) :-0.2233894E-05  (-0.3904010E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857416 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009201      0.000000     -2.865327 electrons x Angstroem
 Tr[quadrupol]     -8184.117335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204946 eV
 added-field ion interaction         64.521452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15119E-04    rms(broyden)= 0.15119E-04
  rms(prec ) = 0.23333E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0606
 21.9904  9.3817  5.0172  5.0172  3.7084  2.9968  2.3440  2.3440  1.8725  1.8725
  2.0482  2.0482  0.0490  0.0780  1.6601  1.3849  1.3849  1.5081  1.5081  0.2386
  1.4386  1.2160  1.2160  1.0667  1.0667  1.2414  0.3597  1.0578  1.0578  0.7808
  0.7808  1.0322  0.6661  0.6661  0.5530  0.8223  0.8223  0.6386  0.6386  0.7462
  0.7462  0.7914  0.7479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.07335991
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.91406298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59615378
  PAW double counting   =     43233.20754624   -43332.89700301
  entropy T*S    EENTRO =        -0.18333090
  eigenvalues    EBANDS =     -5718.21952893
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30254912 eV

  energy without entropy =     -949.11921823  energy(sigma->0) =     -949.21088367


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      0.4100: real time      0.4129
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     51.6163: real time     52.2871
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4239: real time      2.4417
    MIXING:  cpu time      0.0491: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time     54.5052: real time     55.1972

 eigenvalue-minimisations  :  4036
 total energy-change (2. order) :-0.2171379E-05  (-0.3199045E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009252      0.000000     -2.865473 electrons x Angstroem
 Tr[quadrupol]     -8184.114622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204966 eV
 added-field ion interaction         64.524733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19896E-04    rms(broyden)= 0.19896E-04
  rms(prec ) = 0.28737E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1096
 23.7026  9.3816  5.1888  5.1888  4.1412  3.2946  2.4099  2.4099  1.9345  1.9345
  2.0125  2.0125  0.0492  0.0832  1.7082  1.7082  1.6462  0.2414  1.3805  1.3805
  1.2276  1.2276  1.3691  1.3381  0.3475  1.0610  1.0610  1.0547  1.0547  0.7721
  0.7721  1.0180  0.6443  0.6443  0.5574  0.6392  0.6392  0.8130  0.8130  0.8927
  0.7965  0.7965  0.7371  0.7371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.07661956
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.90399731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59614210
  PAW double counting   =     43233.20601428   -43332.89546726
  entropy T*S    EENTRO =        -0.18333590
  eigenvalues    EBANDS =     -5718.23284352
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30255129 eV

  energy without entropy =     -949.11921540  energy(sigma->0) =     -949.21088335


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4124
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     50.4950: real time     50.9695
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      2.4126: real time      2.4311
    MIXING:  cpu time      0.0484: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time     53.3720: real time     53.8680

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.2638786E-05  (-0.3004956E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009309      0.000000     -2.865634 electrons x Angstroem
 Tr[quadrupol]     -8184.116732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204990 eV
 added-field ion interaction         64.528365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23657E-04    rms(broyden)= 0.23657E-04
  rms(prec ) = 0.33411E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1574
 25.0465  6.5832  6.5832  3.8926  3.8926  2.6695  2.6695  2.2612  2.2612  1.8826
  1.8826  0.0820  0.0820  1.7518  1.3202  1.3202  1.5251  1.5251  1.4148  1.4148
  0.2469  1.1442  1.1442  1.2158  1.2158  0.3902  1.0060  1.0060  0.8407  0.8407
  0.7060  0.7060  0.5873  0.7080  0.7080  0.6576  0.6937  0.8579  0.7805  0.7805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.08022915
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.90124677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59612375
  PAW double counting   =     43233.20352342   -43332.89297509
  entropy T*S    EENTRO =        -0.18333996
  eigenvalues    EBANDS =     -5718.23918519
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30255393 eV

  energy without entropy =     -949.11921397  energy(sigma->0) =     -949.21088395


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4113
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     48.9979: real time     49.4337
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4127: real time      2.4312
    MIXING:  cpu time      0.0450: real time      0.0454
    --------------------------------------------
      LOOP:  cpu time     51.8702: real time     52.3277

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.3400375E-05  (-0.2808433E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009387      0.000000     -2.865854 electrons x Angstroem
 Tr[quadrupol]     -8184.118905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205021 eV
 added-field ion interaction         64.533314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17865E-04    rms(broyden)= 0.17865E-04
  rms(prec ) = 0.24558E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1954
 26.2021  6.8685  6.8685  4.1714  4.1714  2.7593  2.7593  2.2877  2.2877  1.9526
  1.9526  0.0636  0.1243  1.7323  0.2146  1.3272  1.3272  1.5192  1.5192  1.5515
  1.1430  1.1430  1.2815  1.2815  1.2597  0.3935  1.0609  1.0609  0.8554  0.8554
  0.7060  0.7060  0.5734  0.9202  0.6181  0.7472  0.7472  0.6862  0.7168  0.7980
  0.7980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.08514623
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.90138050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59609949
  PAW double counting   =     43233.20175696   -43332.89120694
  entropy T*S    EENTRO =        -0.18333812
  eigenvalues    EBANDS =     -5718.24395121
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30255733 eV

  energy without entropy =     -949.11921921  energy(sigma->0) =     -949.21088827


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      0.4099: real time      0.4124
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     49.7480: real time     50.2671
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.4172: real time      2.4354
    MIXING:  cpu time      0.0460: real time      0.0464
    --------------------------------------------
      LOOP:  cpu time     52.6280: real time     53.1682

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1759850E-05  (-0.2779436E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009418      0.000000     -2.865944 electrons x Angstroem
 Tr[quadrupol]     -8184.126109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205034 eV
 added-field ion interaction         64.535339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19433E-04    rms(broyden)= 0.19433E-04
  rms(prec ) = 0.27948E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2538
 27.7115  7.4401  7.4401  4.2727  4.2727  2.7257  2.7257  2.4061  2.4061  1.9829
  1.9829  1.8737  1.8737  0.0556  0.0779  0.2025  1.3145  1.3145  1.4086  1.4086
  1.4411  1.4411  1.1518  1.1518  0.3992  1.1747  1.1747  1.1210  0.9711  0.9711
  0.8382  0.8382  0.7066  0.7066  0.7318  0.7318  0.5843  0.6320  0.7087  0.7087
  0.7897  0.7897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.08715895
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.90679352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59607667
  PAW double counting   =     43233.19952678   -43332.88897566
  entropy T*S    EENTRO =        -0.18334200
  eigenvalues    EBANDS =     -5718.24052709
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30255909 eV

  energy without entropy =     -949.11921710  energy(sigma->0) =     -949.21088809


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      0.4052: real time      0.4077
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     49.7634: real time     50.2360
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      2.4079: real time      2.4305
    MIXING:  cpu time      0.0454: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time     52.6287: real time     53.1289

 eigenvalue-minimisations  :  3804
 total energy-change (2. order) :-0.4686066E-05  (-0.2797103E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009529      0.000000     -2.866258 electrons x Angstroem
 Tr[quadrupol]     -8184.126555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205079 eV
 added-field ion interaction         64.542404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12585E-04    rms(broyden)= 0.12585E-04
  rms(prec ) = 0.17861E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2773
 28.2043  7.8678  7.8678  4.4036  4.4036  2.8073  2.8073  2.4291  2.4291  2.0136
  1.9251  1.9251  1.8050  1.8050  0.0814  0.0814  0.1885  1.5644  1.2491  1.2491
  1.3623  1.3623  1.2715  1.2715  0.3978  1.2873  1.1153  1.1153  0.7111  0.7111
  0.8554  0.8554  1.0093  1.0093  0.5550  0.6124  0.7114  0.7114  0.8068  0.8068
  0.8400  0.7248  0.7120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.09417918
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.89045672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59603733
  PAW double counting   =     43233.19792454   -43332.88737149
  entropy T*S    EENTRO =        -0.18333966
  eigenvalues    EBANDS =     -5718.26385372
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30256378 eV

  energy without entropy =     -949.11922412  energy(sigma->0) =     -949.21089395


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      0.4065: real time      0.4089
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     49.1006: real time     49.5490
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.4213: real time      2.4398
    MIXING:  cpu time      0.0491: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time     51.9852: real time     52.4548

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.3459631E-05  (-0.2742212E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009605      0.000000     -2.866473 electrons x Angstroem
 Tr[quadrupol]     -8184.128289

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205110 eV
 added-field ion interaction         64.547248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13590E-04    rms(broyden)= 0.13590E-04
  rms(prec ) = 0.17726E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3187
 28.6468  8.2963  8.2963  4.8244  4.8244  2.9604  2.9604  2.3761  2.3761  2.3756
  2.1549  1.8677  1.8677  1.8301  0.0870  0.0870  0.1827  1.3229  1.3229  1.5480
  1.4369  1.4369  1.1915  1.1915  1.2522  1.2522  0.4001  1.0530  1.0530  1.0034
  1.0034  0.8405  0.8405  0.7334  0.7334  0.6976  0.6976  0.5637  0.5824  0.8235
  0.8016  0.8016  0.7273  0.6985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.09899172
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.86712153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59600340
  PAW double counting   =     43233.19680477   -43332.88625109
  entropy T*S    EENTRO =        -0.18334090
  eigenvalues    EBANDS =     -5718.29197038
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30256724 eV

  energy without entropy =     -949.11922634  energy(sigma->0) =     -949.21089679


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4118
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     50.6211: real time     51.0818
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.4279: real time      2.4496
    MIXING:  cpu time      0.0467: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time     53.5116: real time     53.9973

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) :-0.4486763E-05  (-0.2596443E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009703      0.000000     -2.866751 electrons x Angstroem
 Tr[quadrupol]     -8184.134270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205149 eV
 added-field ion interaction         64.553519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85349E-05    rms(broyden)= 0.85348E-05
  rms(prec ) = 0.11698E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4791
 29.9556 10.8616  6.9824  5.6260  3.7230  2.7819  2.5177  2.1995  2.1995  2.2554
  1.9104  1.9104  1.8921  0.0993  0.0993  0.1851  1.6120  1.6038  1.1736  1.1736
  1.4159  1.4159  1.2306  1.2306  1.1954  1.1954  1.1436  0.4228  1.0408  0.9577
  0.7931  0.7931  0.6840  0.6840  0.5922  0.6166  0.7571  0.7571  0.7834  0.6934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.10522310
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.85573511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59596322
  PAW double counting   =     43233.19776252   -43332.88720606
  entropy T*S    EENTRO =        -0.18334180
  eigenvalues    EBANDS =     -5718.30955437
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30257173 eV

  energy without entropy =     -949.11922993  energy(sigma->0) =     -949.21090083


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      0.4147: real time      0.4174
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     50.0491: real time     50.5089
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4044: real time      2.4322
    MIXING:  cpu time      0.0459: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time     52.9203: real time     53.4110

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.3067660E-05  (-0.2413041E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009774      0.000000     -2.866954 electrons x Angstroem
 Tr[quadrupol]     -8184.134460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205178 eV
 added-field ion interaction         64.558083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65357E-05    rms(broyden)= 0.65355E-05
  rms(prec ) = 0.87976E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5310
 30.3216 12.3013  6.9071  6.9071  3.7480  2.9217  2.6382  2.2510  2.2510  2.2241
  2.0229  2.0229  0.1070  0.1070  0.1792  1.6733  1.6733  1.5987  1.4940  1.4940
  1.1756  1.1756  1.2709  1.2709  1.1785  1.1785  1.2152  0.4237  0.9883  0.9883
  0.7436  0.7436  0.5750  0.7026  0.7026  0.6175  0.7026  0.8455  0.8455  0.7918
  0.7918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.10975770
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.83459509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59593517
  PAW double counting   =     43233.19730395   -43332.88674568
  entropy T*S    EENTRO =        -0.18334055
  eigenvalues    EBANDS =     -5718.33520706
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30257479 eV

  energy without entropy =     -949.11923424  energy(sigma->0) =     -949.21090452


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      0.4103: real time      0.4130
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     49.4670: real time     49.9250
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     49.8837: real time     50.3445

 eigenvalue-minimisations  :  3812
 total energy-change (2. order) :-0.9534415E-06  (-0.2220838E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009794      0.000000     -2.867010 electrons x Angstroem
 Tr[quadrupol]     -8184.137049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205186 eV
 added-field ion interaction         64.559354 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.11102067
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.82837915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59592261
  PAW double counting   =     43233.19777473   -43332.88721658
  entropy T*S    EENTRO =        -0.18334126
  eigenvalues    EBANDS =     -5718.34267353
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30257575 eV

  energy without entropy =     -949.11923448  energy(sigma->0) =     -949.21090512


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




 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 -62.5935       2 -56.7083       3 -57.3341       4 -57.0404       5 -57.6310
       6 -62.4107       7 -57.2852       8 -57.9290       9 -61.1071      10 -57.6193
      11 -58.2557      12 -57.9490      13 -58.5703      14 -61.7236      15 -60.4629
      16 -61.0676      17 -58.8814      18 -58.5659      19 -59.1967      20 -58.8837
      21 -59.5109      22 -61.3668      23 -60.7588      24 -59.1974      25 -59.8281
      26 -60.4472      27 -59.8237      28 -59.5122      29 -60.1413      30 -58.2515
      31 -60.1396      32 -61.4382      33 -55.9822      34 -56.5203      35 -56.0475
      36 -62.4543      37 -56.1477      38 -61.9020      39 -56.6871      40 -60.7770
      41 -56.1158      42 -56.9469      43 -56.1126      44 -62.4744      45 -61.6561
      46 -56.1339      47 -62.5135      48 -62.7684      49 -44.6603      50 -43.7294
      51 -42.4735      52 -43.1036      53 -45.2680      54 -44.3499      55 -40.1230
      56 -42.7898      57 -43.4168      58 -42.7892      59 -45.7332      60 -43.1043
      61 -43.7361      62 -46.8664      63 -39.6682      64 -46.7375      65 -43.4201
      66 -44.0500      67 -39.7053      68 -46.6564      69 -42.4765      70 -46.7631
      71 -40.8670      72 -40.5943      73 -40.5986      74 -41.2324      75 -46.4979
      76 -45.3596      77 -40.0402      78 -40.9353      79 -41.5368      80 -45.0381
      81 -45.5233      82 -42.1595      83 -46.4687      84 -41.8392      85 -40.3767
      86 -44.6857      87 -39.7981      88 -41.5268      89 -42.1616      90 -45.6253
      91 -44.9613      92 -41.8528      93 -44.0450      94 -39.8386      95 -41.2012
      96 -44.3745      97 -75.4973      98 -74.6852      99 -75.2469     100 -74.9481
     101 -75.3072     102 -76.0676     103 -75.8630     104 -75.9206     105 -75.9320
     106 -75.0208     107 -74.3608     108 -72.4650     109 -74.0313     110 -70.9182
     111 -71.2034     112 -70.5328     113 -70.8686     114 -70.2740     115 -70.6245
     116 -71.5328     117 -70.1050     118 -69.5894     119 -69.7433     120 -69.6424
     121 -69.7641     122 -69.7107     123 -69.7290     124 -70.2958     125 -71.2146
     126 -71.8351     127 -71.5126     128 -74.3433     129 -73.7247     130 -74.0462
     131 -73.4117     132 -73.7236     133 -73.0947     134 -73.4076     135 -72.7804
     136 -73.0958     137 -75.9859     138 -72.7811     139 -72.1541     140 -72.4675
     141 -71.8396     142 -72.1496     143 -74.6534     144 -76.2368
 
 
 
 E-fermi :  -4.1814     XC(G=0):  -3.4163     alpha+bet : -2.1443

 Fermi energy:        -4.1813984782

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4195      2.00000
      2     -25.2409      2.00000
      3     -25.2220      2.00000
      4     -25.1581      2.00000
      5     -25.0526      2.00000
      6     -24.9865      2.00000
      7     -24.6484      2.00000
      8     -24.4484      2.00000
      9     -24.3954      2.00000
     10     -24.1628      2.00000
     11     -24.0908      2.00000
     12     -23.8264      2.00000
     13     -23.7962      2.00000
     14     -23.5027      2.00000
     15     -23.4859      2.00000
     16     -23.1880      2.00000
     17     -23.1737      2.00000
     18     -22.8667      2.00000
     19     -22.8658      2.00000
     20     -22.5538      2.00000
     21     -22.5497      2.00000
     22     -22.2379      2.00000
     23     -22.2368      2.00000
     24     -21.9232      2.00000
     25     -21.9225      2.00000
     26     -21.6096      2.00000
     27     -21.6072      2.00000
     28     -21.2961      2.00000
     29     -21.2917      2.00000
     30     -20.9815      2.00000
     31     -20.9774      2.00000
     32     -20.6745      2.00000
     33     -20.6551      2.00000
     34     -20.3567      2.00000
     35     -20.3452      2.00000
     36     -20.0591      2.00000
     37     -20.0121      2.00000
     38     -19.7654      2.00000
     39     -19.6741      2.00000
     40     -19.4323      2.00000
     41     -19.4120      2.00000
     42     -19.2402      2.00000
     43     -18.8986      2.00000
     44     -18.8757      2.00000
     45     -18.8308      2.00000
     46     -18.7712      2.00000
     47     -18.7161      2.00000
     48     -18.6760      2.00000
     49     -17.1158      2.00000
     50     -16.9881      2.00000
     51     -16.9748      2.00000
     52     -16.8820      2.00000
     53     -16.7710      2.00000
     54     -16.7434      2.00000
     55     -16.2546      2.00000
     56     -16.1226      2.00000
     57     -16.0355      2.00000
     58     -15.8555      2.00000
     59     -15.7636      2.00000
     60     -15.5298      2.00000
     61     -15.4550      2.00000
     62     -15.1807      2.00000
     63     -15.1550      2.00000
     64     -14.8702      2.00000
     65     -14.8459      2.00000
     66     -14.5469      2.00000
     67     -14.5398      2.00000
     68     -14.2319      2.00000
     69     -14.2247      2.00000
     70     -13.9164      2.00000
     71     -13.9119      2.00000
     72     -13.6011      2.00000
     73     -13.5982      2.00000
     74     -13.2867      2.00000
     75     -13.2836      2.00000
     76     -12.9729      2.00000
     77     -12.9685      2.00000
     78     -12.6584      2.00000
     79     -12.6540      2.00000
     80     -12.3497      2.00000
     81     -12.3336      2.00000
     82     -12.0328      2.00000
     83     -12.0227      2.00000
     84     -11.9017      2.00000
     85     -11.7982      2.00000
     86     -11.7318      2.00000
     87     -11.6922      2.00000
     88     -11.6882      2.00000
     89     -11.6519      2.00000
     90     -11.6168      2.00000
     91     -11.5301      2.00000
     92     -11.4329      2.00000
     93     -11.4321      2.00000
     94     -11.3870      2.00000
     95     -11.3586      2.00000
     96     -11.3490      2.00000
     97     -11.3245      2.00000
     98     -11.2555      2.00000
     99     -11.2252      2.00000
    100     -11.1327      2.00000
    101     -11.0997      2.00000
    102     -11.0903      2.00000
    103     -11.0601      2.00000
    104     -11.0226      2.00000
    105     -10.9606      2.00000
    106     -10.9422      2.00000
    107     -10.8843      2.00000
    108     -10.8644      2.00000
    109     -10.8251      2.00000
    110     -10.7991      2.00000
    111     -10.7636      2.00000
    112     -10.6665      2.00000
    113     -10.6046      2.00000
    114     -10.5733      2.00000
    115     -10.5369      2.00000
    116     -10.4946      2.00000
    117     -10.4775      2.00000
    118     -10.4008      2.00000
    119     -10.3988      2.00000
    120     -10.3604      2.00000
    121     -10.3355      2.00000
    122     -10.3008      2.00000
    123     -10.2605      2.00000
    124     -10.2098      2.00000
    125     -10.1731      2.00000
    126     -10.1657      2.00000
    127     -10.1379      2.00000
    128     -10.1153      2.00000
    129     -10.0743      2.00000
    130     -10.0608      2.00000
    131     -10.0069      2.00000
    132      -9.8749      2.00000
    133      -9.8585      2.00000
    134      -9.7871      2.00000
    135      -9.7616      2.00000
    136      -9.7347      2.00000
    137      -9.7131      2.00000
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    139      -9.5474      2.00000
    140      -9.4628      2.00000
    141      -9.4550      2.00000
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    143      -9.4019      2.00000
    144      -9.2415      2.00000
    145      -9.2384      2.00000
    146      -9.1504      2.00000
    147      -9.1391      2.00000
    148      -9.1013      2.00000
    149      -9.0882      2.00000
    150      -8.9268      2.00000
    151      -8.9235      2.00000
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    154      -8.7829      2.00000
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    159      -8.5141      2.00000
    160      -8.4689      2.00000
    161      -8.4626      2.00000
    162      -8.2969      2.00000
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    165      -8.2001      2.00000
    166      -8.1540      2.00000
    167      -8.1486      2.00000
    168      -7.9849      2.00000
    169      -7.9788      2.00000
    170      -7.8882      2.00000
    171      -7.8857      2.00000
    172      -7.8395      2.00000
    173      -7.8342      2.00000
    174      -7.6701      2.00000
    175      -7.6653      2.00000
    176      -7.5742      2.00000
    177      -7.5708      2.00000
    178      -7.5252      2.00000
    179      -7.5196      2.00000
    180      -7.3605      2.00000
    181      -7.3444      2.00000
    182      -7.2599      2.00000
    183      -7.2562      2.00000
    184      -7.2110      2.00000
    185      -7.2048      2.00000
    186      -7.0538      2.00000
    187      -7.0206      2.00000
    188      -6.9464      2.00000
    189      -6.9407      2.00000
    190      -6.8966      2.00000
    191      -6.8903      2.00000
    192      -6.7286      2.00000
    193      -6.7253      2.00000
    194      -6.6368      2.00000
    195      -6.6212      2.00000
    196      -6.5869      2.00000
    197      -6.5709      2.00000
    198      -6.4550      2.00000
    199      -6.3423      2.00000
    200      -6.3173      2.00000
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    204      -6.1244      2.00000
    205      -6.0215      2.00000
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    207      -5.9770      2.00000
    208      -5.9683      2.00000
    209      -5.9309      2.00000
    210      -5.8040      2.00000
    211      -5.7535      2.00000
    212      -5.7184      2.00000
    213      -5.6694      2.00000
    214      -5.6552      2.00000
    215      -5.6019      2.00000
    216      -5.5926      2.00000
    217      -5.4012      2.00000
    218      -5.3521      2.00000
    219      -5.3373      2.00000
    220      -5.3181      2.00000
    221      -5.1433      2.00000
    222      -5.1101      2.00000
    223      -5.0814      2.00000
    224      -4.9552      2.00000
    225      -4.8554      2.00000
    226      -4.8514      2.00000
    227      -4.7899      2.00000
    228      -4.7866      2.00000
    229      -4.7242      2.00000
    230      -4.7018      2.00000
    231      -4.6975      2.00000
    232      -4.4233      1.99938
    233      -4.4070      1.99858
    234      -4.3978      1.99779
    235      -4.3631      1.98980
    236      -4.3544      1.98561
    237      -4.3496      1.98261
    238      -4.3008      1.90861
    239      -4.2745      1.81226
    240      -4.2513      1.67738
    241      -4.2307      1.51447
    242      -4.0830      0.16406
    243      -3.8197      0.00000
    244      -3.7565      0.00000
    245      -3.4562      0.00000
    246      -3.4097      0.00000
    247      -3.2287      0.00000
    248      -3.1965      0.00000
    249      -3.1485      0.00000
    250      -3.0586      0.00000
    251      -3.0329      0.00000
    252      -2.9043      0.00000
    253      -2.8817      0.00000
    254      -2.7983      0.00000
    255      -2.7924      0.00000
    256      -2.7096      0.00000
    257      -2.6723      0.00000
    258      -2.4946      0.00000
    259      -2.4692      0.00000
    260      -2.4532      0.00000
    261      -2.3647      0.00000
    262      -2.2063      0.00000
    263      -2.1937      0.00000
    264      -2.1819      0.00000
    265      -2.0992      0.00000
    266      -2.0866      0.00000
    267      -1.9980      0.00000
    268      -1.9217      0.00000
    269      -1.8570      0.00000
    270      -1.8558      0.00000
    271      -1.7851      0.00000
    272      -1.7799      0.00000
    273      -1.7670      0.00000
    274      -1.6914      0.00000
    275      -1.5944      0.00000
    276      -1.5593      0.00000
    277      -1.5358      0.00000
    278      -1.4731      0.00000
    279      -1.4563      0.00000
    280      -1.4468      0.00000
    281      -1.3340      0.00000
    282      -1.2399      0.00000
    283      -1.2364      0.00000
    284      -1.1484      0.00000
    285      -1.1349      0.00000
    286      -1.1292      0.00000
    287      -0.9891      0.00000
    288      -0.9332      0.00000
    289      -0.9147      0.00000
    290      -0.9045      0.00000
    291      -0.8322      0.00000
    292      -0.8190      0.00000
    293      -0.6318      0.00000
    294      -0.6129      0.00000
    295      -0.6043      0.00000
    296      -0.5189      0.00000
    297      -0.5042      0.00000
    298      -0.4749      0.00000
    299      -0.3637      0.00000
    300      -0.2946      0.00000
    301      -0.2921      0.00000
    302      -0.2523      0.00000
    303      -0.2019      0.00000
    304      -0.1894      0.00000
    305      -0.0955      0.00000
    306      -0.0468      0.00000
    307       0.0194      0.00000
    308       0.0228      0.00000
    309       0.0912      0.00000
    310       0.1127      0.00000
    311       0.1251      0.00000
    312       0.2333      0.00000
    313       0.3350      0.00000
    314       0.3362      0.00000
    315       0.3712      0.00000
    316       0.4346      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4194      2.00000
      2     -25.2417      2.00000
      3     -25.2210      2.00000
      4     -25.1583      2.00000
      5     -25.0526      2.00000
      6     -24.9865      2.00000
      7     -24.6484      2.00000
      8     -24.4484      2.00000
      9     -24.3954      2.00000
     10     -24.1628      2.00000
     11     -24.0908      2.00000
     12     -23.8264      2.00000
     13     -23.7962      2.00000
     14     -23.5027      2.00000
     15     -23.4859      2.00000
     16     -23.1880      2.00000
     17     -23.1737      2.00000
     18     -22.8667      2.00000
     19     -22.8658      2.00000
     20     -22.5538      2.00000
     21     -22.5497      2.00000
     22     -22.2378      2.00000
     23     -22.2368      2.00000
     24     -21.9232      2.00000
     25     -21.9225      2.00000
     26     -21.6096      2.00000
     27     -21.6072      2.00000
     28     -21.2961      2.00000
     29     -21.2917      2.00000
     30     -20.9815      2.00000
     31     -20.9774      2.00000
     32     -20.6745      2.00000
     33     -20.6551      2.00000
     34     -20.3567      2.00000
     35     -20.3452      2.00000
     36     -20.0591      2.00000
     37     -20.0121      2.00000
     38     -19.7654      2.00000
     39     -19.6741      2.00000
     40     -19.4323      2.00000
     41     -19.4120      2.00000
     42     -19.2402      2.00000
     43     -18.8984      2.00000
     44     -18.8762      2.00000
     45     -18.8305      2.00000
     46     -18.7713      2.00000
     47     -18.7161      2.00000
     48     -18.6760      2.00000
     49     -17.1158      2.00000
     50     -16.9885      2.00000
     51     -16.9743      2.00000
     52     -16.8821      2.00000
     53     -16.7710      2.00000
     54     -16.7434      2.00000
     55     -16.2546      2.00000
     56     -16.1226      2.00000
     57     -16.0355      2.00000
     58     -15.8555      2.00000
     59     -15.7636      2.00000
     60     -15.5298      2.00000
     61     -15.4550      2.00000
     62     -15.1807      2.00000
     63     -15.1550      2.00000
     64     -14.8702      2.00000
     65     -14.8459      2.00000
     66     -14.5468      2.00000
     67     -14.5399      2.00000
     68     -14.2318      2.00000
     69     -14.2248      2.00000
     70     -13.9162      2.00000
     71     -13.9121      2.00000
     72     -13.6008      2.00000
     73     -13.5985      2.00000
     74     -13.2865      2.00000
     75     -13.2839      2.00000
     76     -12.9727      2.00000
     77     -12.9687      2.00000
     78     -12.6582      2.00000
     79     -12.6542      2.00000
     80     -12.3496      2.00000
     81     -12.3336      2.00000
     82     -12.0328      2.00000
     83     -12.0228      2.00000
     84     -11.9010      2.00000
     85     -11.7999      2.00000
     86     -11.7318      2.00000
     87     -11.6923      2.00000
     88     -11.6877      2.00000
     89     -11.6517      2.00000
     90     -11.6129      2.00000
     91     -11.5288      2.00000
     92     -11.4329      2.00000
     93     -11.4289      2.00000
     94     -11.3944      2.00000
     95     -11.3897      2.00000
     96     -11.3586      2.00000
     97     -11.2693      2.00000
     98     -11.2665      2.00000
     99     -11.2142      2.00000
    100     -11.1351      2.00000
    101     -11.0996      2.00000
    102     -11.0904      2.00000
    103     -11.0813      2.00000
    104     -11.0208      2.00000
    105     -10.9541      2.00000
    106     -10.9432      2.00000
    107     -10.8843      2.00000
    108     -10.8624      2.00000
    109     -10.8257      2.00000
    110     -10.7985      2.00000
    111     -10.7634      2.00000
    112     -10.6681      2.00000
    113     -10.6038      2.00000
    114     -10.5733      2.00000
    115     -10.5371      2.00000
    116     -10.4946      2.00000
    117     -10.4775      2.00000
    118     -10.4083      2.00000
    119     -10.3902      2.00000
    120     -10.3640      2.00000
    121     -10.3325      2.00000
    122     -10.3008      2.00000
    123     -10.2606      2.00000
    124     -10.2098      2.00000
    125     -10.1730      2.00000
    126     -10.1657      2.00000
    127     -10.1380      2.00000
    128     -10.1161      2.00000
    129     -10.0745      2.00000
    130     -10.0603      2.00000
    131     -10.0066      2.00000
    132      -9.8750      2.00000
    133      -9.8584      2.00000
    134      -9.7872      2.00000
    135      -9.7617      2.00000
    136      -9.7349      2.00000
    137      -9.7129      2.00000
    138      -9.5618      2.00000
    139      -9.5474      2.00000
    140      -9.4627      2.00000
    141      -9.4551      2.00000
    142      -9.4159      2.00000
    143      -9.4019      2.00000
    144      -9.2415      2.00000
    145      -9.2384      2.00000
    146      -9.1505      2.00000
    147      -9.1391      2.00000
    148      -9.1012      2.00000
    149      -9.0883      2.00000
    150      -8.9268      2.00000
    151      -8.9236      2.00000
    152      -8.8317      2.00000
    153      -8.8289      2.00000
    154      -8.7824      2.00000
    155      -8.7779      2.00000
    156      -8.6113      2.00000
    157      -8.6105      2.00000
    158      -8.5174      2.00000
    159      -8.5143      2.00000
    160      -8.4685      2.00000
    161      -8.4630      2.00000
    162      -8.2969      2.00000
    163      -8.2958      2.00000
    164      -8.2026      2.00000
    165      -8.2003      2.00000
    166      -8.1535      2.00000
    167      -8.1491      2.00000
    168      -7.9849      2.00000
    169      -7.9788      2.00000
    170      -7.8880      2.00000
    171      -7.8859      2.00000
    172      -7.8390      2.00000
    173      -7.8347      2.00000
    174      -7.6701      2.00000
    175      -7.6653      2.00000
    176      -7.5740      2.00000
    177      -7.5710      2.00000
    178      -7.5247      2.00000
    179      -7.5200      2.00000
    180      -7.3605      2.00000
    181      -7.3444      2.00000
    182      -7.2597      2.00000
    183      -7.2563      2.00000
    184      -7.2106      2.00000
    185      -7.2052      2.00000
    186      -7.0538      2.00000
    187      -7.0206      2.00000
    188      -6.9463      2.00000
    189      -6.9408      2.00000
    190      -6.8963      2.00000
    191      -6.8906      2.00000
    192      -6.7287      2.00000
    193      -6.7252      2.00000
    194      -6.6368      2.00000
    195      -6.6212      2.00000
    196      -6.5868      2.00000
    197      -6.5710      2.00000
    198      -6.4551      2.00000
    199      -6.3423      2.00000
    200      -6.3173      2.00000
    201      -6.3134      2.00000
    202      -6.2698      2.00000
    203      -6.2598      2.00000
    204      -6.1245      2.00000
    205      -6.0215      2.00000
    206      -6.0116      2.00000
    207      -5.9770      2.00000
    208      -5.9686      2.00000
    209      -5.9306      2.00000
    210      -5.8042      2.00000
    211      -5.7533      2.00000
    212      -5.7185      2.00000
    213      -5.6696      2.00000
    214      -5.6548      2.00000
    215      -5.6010      2.00000
    216      -5.5934      2.00000
    217      -5.4016      2.00000
    218      -5.3520      2.00000
    219      -5.3432      2.00000
    220      -5.3117      2.00000
    221      -5.1431      2.00000
    222      -5.1107      2.00000
    223      -5.0783      2.00000
    224      -4.9607      2.00000
    225      -4.8518      2.00000
    226      -4.8496      2.00000
    227      -4.7945      2.00000
    228      -4.7882      2.00000
    229      -4.7340      2.00000
    230      -4.6970      2.00000
    231      -4.6858      2.00000
    232      -4.4386      1.99972
    233      -4.4083      1.99867
    234      -4.3965      1.99765
    235      -4.3633      1.98990
    236      -4.3499      1.98280
    237      -4.3364      1.97161
    238      -4.2987      1.90273
    239      -4.2578      1.72017
    240      -4.2569      1.71465
    241      -4.2329      1.53346
    242      -4.0949      0.22133
    243      -3.8199      0.00000
    244      -3.7545      0.00000
    245      -3.4533      0.00000
    246      -3.4197      0.00000
    247      -3.2558      0.00000
    248      -3.2112      0.00000
    249      -3.1653      0.00000
    250      -3.0656      0.00000
    251      -3.0162      0.00000
    252      -2.9036      0.00000
    253      -2.8778      0.00000
    254      -2.7946      0.00000
    255      -2.7929      0.00000
    256      -2.7033      0.00000
    257      -2.5752      0.00000
    258      -2.4804      0.00000
    259      -2.4693      0.00000
    260      -2.4478      0.00000
    261      -2.3412      0.00000
    262      -2.2268      0.00000
    263      -2.2050      0.00000
    264      -2.1830      0.00000
    265      -2.1216      0.00000
    266      -2.1012      0.00000
    267      -2.0656      0.00000
    268      -1.9502      0.00000
    269      -1.9221      0.00000
    270      -1.8558      0.00000
    271      -1.8097      0.00000
    272      -1.7799      0.00000
    273      -1.7600      0.00000
    274      -1.7243      0.00000
    275      -1.5946      0.00000
    276      -1.5357      0.00000
    277      -1.4834      0.00000
    278      -1.4651      0.00000
    279      -1.4492      0.00000
    280      -1.3619      0.00000
    281      -1.2472      0.00000
    282      -1.2407      0.00000
    283      -1.2356      0.00000
    284      -1.1546      0.00000
    285      -1.1430      0.00000
    286      -1.1299      0.00000
    287      -1.0123      0.00000
    288      -0.9332      0.00000
    289      -0.9146      0.00000
    290      -0.8324      0.00000
    291      -0.8218      0.00000
    292      -0.8078      0.00000
    293      -0.6661      0.00000
    294      -0.6130      0.00000
    295      -0.6042      0.00000
    296      -0.5162      0.00000
    297      -0.5044      0.00000
    298      -0.4708      0.00000
    299      -0.3695      0.00000
    300      -0.2947      0.00000
    301      -0.2920      0.00000
    302      -0.2470      0.00000
    303      -0.2001      0.00000
    304      -0.1898      0.00000
    305      -0.0939      0.00000
    306      -0.0306      0.00000
    307       0.0194      0.00000
    308       0.0228      0.00000
    309       0.1139      0.00000
    310       0.1247      0.00000
    311       0.1679      0.00000
    312       0.2369      0.00000
    313       0.3303      0.00000
    314       0.3350      0.00000
    315       0.3362      0.00000
    316       0.3901      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4194      2.00000
      2     -25.2430      2.00000
      3     -25.2194      2.00000
      4     -25.1586      2.00000
      5     -25.0526      2.00000
      6     -24.9865      2.00000
      7     -24.6484      2.00000
      8     -24.4484      2.00000
      9     -24.3954      2.00000
     10     -24.1628      2.00000
     11     -24.0908      2.00000
     12     -23.8264      2.00000
     13     -23.7962      2.00000
     14     -23.5027      2.00000
     15     -23.4859      2.00000
     16     -23.1880      2.00000
     17     -23.1737      2.00000
     18     -22.8667      2.00000
     19     -22.8658      2.00000
     20     -22.5538      2.00000
     21     -22.5498      2.00000
     22     -22.2378      2.00000
     23     -22.2368      2.00000
     24     -21.9232      2.00000
     25     -21.9225      2.00000
     26     -21.6096      2.00000
     27     -21.6072      2.00000
     28     -21.2961      2.00000
     29     -21.2917      2.00000
     30     -20.9815      2.00000
     31     -20.9774      2.00000
     32     -20.6745      2.00000
     33     -20.6551      2.00000
     34     -20.3567      2.00000
     35     -20.3452      2.00000
     36     -20.0591      2.00000
     37     -20.0121      2.00000
     38     -19.7654      2.00000
     39     -19.6741      2.00000
     40     -19.4323      2.00000
     41     -19.4119      2.00000
     42     -19.2403      2.00000
     43     -18.8979      2.00000
     44     -18.8770      2.00000
     45     -18.8300      2.00000
     46     -18.7714      2.00000
     47     -18.7161      2.00000
     48     -18.6760      2.00000
     49     -17.1158      2.00000
     50     -16.9891      2.00000
     51     -16.9737      2.00000
     52     -16.8822      2.00000
     53     -16.7710      2.00000
     54     -16.7435      2.00000
     55     -16.2546      2.00000
     56     -16.1226      2.00000
     57     -16.0355      2.00000
     58     -15.8555      2.00000
     59     -15.7636      2.00000
     60     -15.5298      2.00000
     61     -15.4550      2.00000
     62     -15.1807      2.00000
     63     -15.1551      2.00000
     64     -14.8701      2.00000
     65     -14.8460      2.00000
     66     -14.5466      2.00000
     67     -14.5401      2.00000
     68     -14.2316      2.00000
     69     -14.2250      2.00000
     70     -13.9159      2.00000
     71     -13.9124      2.00000
     72     -13.6001      2.00000
     73     -13.5992      2.00000
     74     -13.2859      2.00000
     75     -13.2844      2.00000
     76     -12.9724      2.00000
     77     -12.9690      2.00000
     78     -12.6579      2.00000
     79     -12.6545      2.00000
     80     -12.3495      2.00000
     81     -12.3337      2.00000
     82     -12.0326      2.00000
     83     -12.0229      2.00000
     84     -11.8999      2.00000
     85     -11.8029      2.00000
     86     -11.7318      2.00000
     87     -11.6923      2.00000
     88     -11.6868      2.00000
     89     -11.6513      2.00000
     90     -11.6060      2.00000
     91     -11.5269      2.00000
     92     -11.4329      2.00000
     93     -11.4287      2.00000
     94     -11.4217      2.00000
     95     -11.3959      2.00000
     96     -11.3586      2.00000
     97     -11.2786      2.00000
     98     -11.2046      2.00000
     99     -11.2016      2.00000
    100     -11.1397      2.00000
    101     -11.1282      2.00000
    102     -11.0995      2.00000
    103     -11.0905      2.00000
    104     -11.0176      2.00000
    105     -10.9462      2.00000
    106     -10.9451      2.00000
    107     -10.8843      2.00000
    108     -10.8591      2.00000
    109     -10.8266      2.00000
    110     -10.7977      2.00000
    111     -10.7632      2.00000
    112     -10.6706      2.00000
    113     -10.6026      2.00000
    114     -10.5733      2.00000
    115     -10.5375      2.00000
    116     -10.4946      2.00000
    117     -10.4776      2.00000
    118     -10.4130      2.00000
    119     -10.3839      2.00000
    120     -10.3686      2.00000
    121     -10.3286      2.00000
    122     -10.3008      2.00000
    123     -10.2606      2.00000
    124     -10.2099      2.00000
    125     -10.1730      2.00000
    126     -10.1656      2.00000
    127     -10.1380      2.00000
    128     -10.1175      2.00000
    129     -10.0747      2.00000
    130     -10.0596      2.00000
    131     -10.0061      2.00000
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    133      -9.8584      2.00000
    134      -9.7873      2.00000
    135      -9.7618      2.00000
    136      -9.7352      2.00000
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    139      -9.5474      2.00000
    140      -9.4625      2.00000
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    143      -9.4019      2.00000
    144      -9.2415      2.00000
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    148      -9.1010      2.00000
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    157      -8.6105      2.00000
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    160      -8.4676      2.00000
    161      -8.4639      2.00000
    162      -8.2969      2.00000
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    164      -8.2021      2.00000
    165      -8.2008      2.00000
    166      -8.1523      2.00000
    167      -8.1504      2.00000
    168      -7.9849      2.00000
    169      -7.9788      2.00000
    170      -7.8874      2.00000
    171      -7.8866      2.00000
    172      -7.8377      2.00000
    173      -7.8360      2.00000
    174      -7.6701      2.00000
    175      -7.6653      2.00000
    176      -7.5737      2.00000
    177      -7.5713      2.00000
    178      -7.5236      2.00000
    179      -7.5211      2.00000
    180      -7.3605      2.00000
    181      -7.3444      2.00000
    182      -7.2594      2.00000
    183      -7.2566      2.00000
    184      -7.2098      2.00000
    185      -7.2060      2.00000
    186      -7.0538      2.00000
    187      -7.0205      2.00000
    188      -6.9462      2.00000
    189      -6.9409      2.00000
    190      -6.8957      2.00000
    191      -6.8912      2.00000
    192      -6.7289      2.00000
    193      -6.7250      2.00000
    194      -6.6368      2.00000
    195      -6.6212      2.00000
    196      -6.5866      2.00000
    197      -6.5712      2.00000
    198      -6.4552      2.00000
    199      -6.3422      2.00000
    200      -6.3174      2.00000
    201      -6.3133      2.00000
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    205      -6.0216      2.00000
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    207      -5.9769      2.00000
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    210      -5.8043      2.00000
    211      -5.7531      2.00000
    212      -5.7188      2.00000
    213      -5.6698      2.00000
    214      -5.6543      2.00000
    215      -5.5989      2.00000
    216      -5.5955      2.00000
    217      -5.4021      2.00000
    218      -5.3520      2.00000
    219      -5.3494      2.00000
    220      -5.3046      2.00000
    221      -5.1429      2.00000
    222      -5.1117      2.00000
    223      -5.0727      2.00000
    224      -4.9700      2.00000
    225      -4.8523      2.00000
    226      -4.8356      2.00000
    227      -4.8079      2.00000
    228      -4.7906      2.00000
    229      -4.7418      2.00000
    230      -4.6892      2.00000
    231      -4.6739      2.00000
    232      -4.4571      1.99990
    233      -4.4100      1.99877
    234      -4.3949      1.99747
    235      -4.3637      1.99006
    236      -4.3503      1.98308
    237      -4.3081      1.92675
    238      -4.2950      1.89174
    239      -4.2716      1.79799
    240      -4.2367      1.56595
    241      -4.2175      1.39066
    242      -4.1305      0.47164
    243      -3.8066      0.00000
    244      -3.7617      0.00000
    245      -3.4481      0.00000
    246      -3.4142      0.00000
    247      -3.3222      0.00000
    248      -3.2802      0.00000
    249      -3.1276      0.00000
    250      -3.0841      0.00000
    251      -2.9793      0.00000
    252      -2.9026      0.00000
    253      -2.8471      0.00000
    254      -2.7937      0.00000
    255      -2.7908      0.00000
    256      -2.6813      0.00000
    257      -2.4909      0.00000
    258      -2.4694      0.00000
    259      -2.4604      0.00000
    260      -2.4202      0.00000
    261      -2.3575      0.00000
    262      -2.2201      0.00000
    263      -2.2122      0.00000
    264      -2.2026      0.00000
    265      -2.1851      0.00000
    266      -2.1149      0.00000
    267      -2.0753      0.00000
    268      -2.0267      0.00000
    269      -1.9226      0.00000
    270      -1.8669      0.00000
    271      -1.8557      0.00000
    272      -1.7789      0.00000
    273      -1.7638      0.00000
    274      -1.7126      0.00000
    275      -1.5948      0.00000
    276      -1.5354      0.00000
    277      -1.5279      0.00000
    278      -1.4574      0.00000
    279      -1.4505      0.00000
    280      -1.3542      0.00000
    281      -1.2416      0.00000
    282      -1.2347      0.00000
    283      -1.2244      0.00000
    284      -1.1443      0.00000
    285      -1.1297      0.00000
    286      -0.9652      0.00000
    287      -0.9333      0.00000
    288      -0.9145      0.00000
    289      -0.8782      0.00000
    290      -0.8248      0.00000
    291      -0.8195      0.00000
    292      -0.7600      0.00000
    293      -0.6131      0.00000
    294      -0.6041      0.00000
    295      -0.5850      0.00000
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    297      -0.5060      0.00000
    298      -0.4614      0.00000
    299      -0.3090      0.00000
    300      -0.2947      0.00000
    301      -0.2919      0.00000
    302      -0.2713      0.00000
    303      -0.1961      0.00000
    304      -0.1915      0.00000
    305      -0.1646      0.00000
    306      -0.0508      0.00000
    307       0.0194      0.00000
    308       0.0228      0.00000
    309       0.0289      0.00000
    310       0.0707      0.00000
    311       0.1187      0.00000
    312       0.1231      0.00000
    313       0.1435      0.00000
    314       0.3351      0.00000
    315       0.3361      0.00000
    316       0.3994      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4131      2.00000
      2     -25.2383      2.00000
      3     -25.2192      2.00000
      4     -25.1528      2.00000
      5     -25.0551      2.00000
      6     -24.9875      2.00000
      7     -24.6455      2.00000
      8     -24.4472      2.00000
      9     -24.3930      2.00000
     10     -24.1612      2.00000
     11     -24.0892      2.00000
     12     -23.8248      2.00000
     13     -23.7945      2.00000
     14     -23.5011      2.00000
     15     -23.4841      2.00000
     16     -23.1863      2.00000
     17     -23.1720      2.00000
     18     -22.8651      2.00000
     19     -22.8641      2.00000
     20     -22.5521      2.00000
     21     -22.5481      2.00000
     22     -22.2362      2.00000
     23     -22.2352      2.00000
     24     -21.9216      2.00000
     25     -21.9208      2.00000
     26     -21.6079      2.00000
     27     -21.6055      2.00000
     28     -21.2945      2.00000
     29     -21.2901      2.00000
     30     -20.9798      2.00000
     31     -20.9757      2.00000
     32     -20.6729      2.00000
     33     -20.6534      2.00000
     34     -20.3551      2.00000
     35     -20.3435      2.00000
     36     -20.0574      2.00000
     37     -20.0104      2.00000
     38     -19.7639      2.00000
     39     -19.6721      2.00000
     40     -19.4303      2.00000
     41     -19.4106      2.00000
     42     -19.2393      2.00000
     43     -18.8934      2.00000
     44     -18.8726      2.00000
     45     -18.8258      2.00000
     46     -18.7757      2.00000
     47     -18.7185      2.00000
     48     -18.6785      2.00000
     49     -17.1129      2.00000
     50     -16.9833      2.00000
     51     -16.9718      2.00000
     52     -16.8769      2.00000
     53     -16.7726      2.00000
     54     -16.7384      2.00000
     55     -16.2527      2.00000
     56     -16.1212      2.00000
     57     -16.0335      2.00000
     58     -15.8534      2.00000
     59     -15.7622      2.00000
     60     -15.5282      2.00000
     61     -15.4534      2.00000
     62     -15.1792      2.00000
     63     -15.1534      2.00000
     64     -14.8686      2.00000
     65     -14.8443      2.00000
     66     -14.5454      2.00000
     67     -14.5382      2.00000
     68     -14.2304      2.00000
     69     -14.2231      2.00000
     70     -13.9149      2.00000
     71     -13.9103      2.00000
     72     -13.5996      2.00000
     73     -13.5965      2.00000
     74     -13.2852      2.00000
     75     -13.2819      2.00000
     76     -12.9714      2.00000
     77     -12.9669      2.00000
     78     -12.6569      2.00000
     79     -12.6524      2.00000
     80     -12.3481      2.00000
     81     -12.3320      2.00000
     82     -12.0313      2.00000
     83     -12.0211      2.00000
     84     -11.9134      2.00000
     85     -11.8109      2.00000
     86     -11.7312      2.00000
     87     -11.7301      2.00000
     88     -11.6907      2.00000
     89     -11.6785      2.00000
     90     -11.6275      2.00000
     91     -11.5996      2.00000
     92     -11.5346      2.00000
     93     -11.4459      2.00000
     94     -11.4312      2.00000
     95     -11.3824      2.00000
     96     -11.3571      2.00000
     97     -11.3121      2.00000
     98     -11.2766      2.00000
     99     -11.2164      2.00000
    100     -11.1066      2.00000
    101     -11.0981      2.00000
    102     -11.0889      2.00000
    103     -11.0621      2.00000
    104     -11.0082      2.00000
    105     -10.9829      2.00000
    106     -10.9342      2.00000
    107     -10.8925      2.00000
    108     -10.8825      2.00000
    109     -10.8439      2.00000
    110     -10.8108      2.00000
    111     -10.7760      2.00000
    112     -10.6760      2.00000
    113     -10.6316      2.00000
    114     -10.5727      2.00000
    115     -10.5621      2.00000
    116     -10.4916      2.00000
    117     -10.4910      2.00000
    118     -10.4167      2.00000
    119     -10.4093      2.00000
    120     -10.3736      2.00000
    121     -10.3315      2.00000
    122     -10.2978      2.00000
    123     -10.2605      2.00000
    124     -10.2325      2.00000
    125     -10.1861      2.00000
    126     -10.1742      2.00000
    127     -10.1344      2.00000
    128     -10.1081      2.00000
    129     -10.0902      2.00000
    130     -10.0566      2.00000
    131     -10.0163      2.00000
    132      -9.9059      2.00000
    133      -9.8709      2.00000
    134      -9.7868      2.00000
    135      -9.7772      2.00000
    136      -9.7472      2.00000
    137      -9.7074      2.00000
    138      -9.5919      2.00000
    139      -9.5595      2.00000
    140      -9.4682      2.00000
    141      -9.4631      2.00000
    142      -9.4322      2.00000
    143      -9.3948      2.00000
    144      -9.2760      2.00000
    145      -9.2461      2.00000
    146      -9.1540      2.00000
    147      -9.1489      2.00000
    148      -9.1176      2.00000
    149      -9.0806      2.00000
    150      -8.9613      2.00000
    151      -8.9314      2.00000
    152      -8.8380      2.00000
    153      -8.8354      2.00000
    154      -8.8034      2.00000
    155      -8.7665      2.00000
    156      -8.6468      2.00000
    157      -8.6171      2.00000
    158      -8.5237      2.00000
    159      -8.5209      2.00000
    160      -8.4889      2.00000
    161      -8.4521      2.00000
    162      -8.3323      2.00000
    163      -8.3026      2.00000
    164      -8.2091      2.00000
    165      -8.2065      2.00000
    166      -8.1745      2.00000
    167      -8.1376      2.00000
    168      -8.0181      2.00000
    169      -7.9878      2.00000
    170      -7.8947      2.00000
    171      -7.8921      2.00000
    172      -7.8600      2.00000
    173      -7.8232      2.00000
    174      -7.7038      2.00000
    175      -7.6738      2.00000
    176      -7.5803      2.00000
    177      -7.5775      2.00000
    178      -7.5456      2.00000
    179      -7.5087      2.00000
    180      -7.3903      2.00000
    181      -7.3570      2.00000
    182      -7.2661      2.00000
    183      -7.2628      2.00000
    184      -7.2311      2.00000
    185      -7.1941      2.00000
    186      -7.0797      2.00000
    187      -7.0378      2.00000
    188      -6.9513      2.00000
    189      -6.9481      2.00000
    190      -6.9166      2.00000
    191      -6.8795      2.00000
    192      -6.7629      2.00000
    193      -6.7330      2.00000
    194      -6.6400      2.00000
    195      -6.6322      2.00000
    196      -6.6020      2.00000
    197      -6.5646      2.00000
    198      -6.4759      2.00000
    199      -6.3724      2.00000
    200      -6.3235      2.00000
    201      -6.3148      2.00000
    202      -6.2886      2.00000
    203      -6.2474      2.00000
    204      -6.1462      2.00000
    205      -6.0617      2.00000
    206      -6.0087      2.00000
    207      -5.9863      2.00000
    208      -5.9677      2.00000
    209      -5.9289      2.00000
    210      -5.8329      2.00000
    211      -5.7668      2.00000
    212      -5.7116      2.00000
    213      -5.6918      2.00000
    214      -5.6536      2.00000
    215      -5.6121      2.00000
    216      -5.6015      2.00000
    217      -5.4185      2.00000
    218      -5.3661      2.00000
    219      -5.3461      2.00000
    220      -5.3230      2.00000
    221      -5.1552      2.00000
    222      -5.1175      2.00000
    223      -5.0527      2.00000
    224      -5.0272      2.00000
    225      -4.8930      2.00000
    226      -4.8686      2.00000
    227      -4.8171      2.00000
    228      -4.7820      2.00000
    229      -4.7148      2.00000
    230      -4.6960      2.00000
    231      -4.6349      2.00000
    232      -4.4273      1.99949
    233      -4.4039      1.99835
    234      -4.3875      1.99643
    235      -4.3603      1.98859
    236      -4.3544      1.98560
    237      -4.2965      1.89656
    238      -4.2913      1.87983
    239      -4.2548      1.70097
    240      -4.2352      1.55336
    241      -4.1542      0.70016
    242      -4.0767      0.13883
    243      -3.8180      0.00000
    244      -3.7274      0.00000
    245      -3.5235      0.00000
    246      -3.4370      0.00000
    247      -3.3646      0.00000
    248      -3.3035      0.00000
    249      -3.1584      0.00000
    250      -3.0738      0.00000
    251      -3.0042      0.00000
    252      -2.9581      0.00000
    253      -2.8750      0.00000
    254      -2.7429      0.00000
    255      -2.6494      0.00000
    256      -2.5901      0.00000
    257      -2.5088      0.00000
    258      -2.4796      0.00000
    259      -2.4085      0.00000
    260      -2.3480      0.00000
    261      -2.2555      0.00000
    262      -2.2003      0.00000
    263      -2.1584      0.00000
    264      -2.1391      0.00000
    265      -2.0834      0.00000
    266      -1.9687      0.00000
    267      -1.9036      0.00000
    268      -1.8388      0.00000
    269      -1.8290      0.00000
    270      -1.7813      0.00000
    271      -1.7400      0.00000
    272      -1.6339      0.00000
    273      -1.5799      0.00000
    274      -1.5748      0.00000
    275      -1.5310      0.00000
    276      -1.4894      0.00000
    277      -1.4431      0.00000
    278      -1.4382      0.00000
    279      -1.3280      0.00000
    280      -1.2984      0.00000
    281      -1.2619      0.00000
    282      -1.2220      0.00000
    283      -1.2136      0.00000
    284      -1.1659      0.00000
    285      -1.1267      0.00000
    286      -0.9851      0.00000
    287      -0.9640      0.00000
    288      -0.9481      0.00000
    289      -0.8492      0.00000
    290      -0.8116      0.00000
    291      -0.7849      0.00000
    292      -0.6736      0.00000
    293      -0.6694      0.00000
    294      -0.6332      0.00000
    295      -0.5315      0.00000
    296      -0.4972      0.00000
    297      -0.4158      0.00000
    298      -0.3556      0.00000
    299      -0.3194      0.00000
    300      -0.2746      0.00000
    301      -0.2168      0.00000
    302      -0.1913      0.00000
    303      -0.1801      0.00000
    304      -0.0525      0.00000
    305      -0.0374      0.00000
    306      -0.0038      0.00000
    307       0.0980      0.00000
    308       0.1190      0.00000
    309       0.1317      0.00000
    310       0.2197      0.00000
    311       0.2555      0.00000
    312       0.2746      0.00000
    313       0.3101      0.00000
    314       0.3686      0.00000
    315       0.4146      0.00000
    316       0.4464      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4131      2.00000
      2     -25.2387      2.00000
      3     -25.2188      2.00000
      4     -25.1529      2.00000
      5     -25.0551      2.00000
      6     -24.9875      2.00000
      7     -24.6455      2.00000
      8     -24.4472      2.00000
      9     -24.3930      2.00000
     10     -24.1612      2.00000
     11     -24.0892      2.00000
     12     -23.8248      2.00000
     13     -23.7945      2.00000
     14     -23.5011      2.00000
     15     -23.4841      2.00000
     16     -23.1863      2.00000
     17     -23.1720      2.00000
     18     -22.8651      2.00000
     19     -22.8641      2.00000
     20     -22.5521      2.00000
     21     -22.5481      2.00000
     22     -22.2362      2.00000
     23     -22.2352      2.00000
     24     -21.9216      2.00000
     25     -21.9208      2.00000
     26     -21.6079      2.00000
     27     -21.6055      2.00000
     28     -21.2945      2.00000
     29     -21.2901      2.00000
     30     -20.9798      2.00000
     31     -20.9757      2.00000
     32     -20.6729      2.00000
     33     -20.6534      2.00000
     34     -20.3551      2.00000
     35     -20.3435      2.00000
     36     -20.0574      2.00000
     37     -20.0104      2.00000
     38     -19.7639      2.00000
     39     -19.6721      2.00000
     40     -19.4303      2.00000
     41     -19.4106      2.00000
     42     -19.2393      2.00000
     43     -18.8933      2.00000
     44     -18.8729      2.00000
     45     -18.8257      2.00000
     46     -18.7758      2.00000
     47     -18.7185      2.00000
     48     -18.6785      2.00000
     49     -17.1129      2.00000
     50     -16.9842      2.00000
     51     -16.9708      2.00000
     52     -16.8771      2.00000
     53     -16.7726      2.00000
     54     -16.7385      2.00000
     55     -16.2527      2.00000
     56     -16.1212      2.00000
     57     -16.0335      2.00000
     58     -15.8534      2.00000
     59     -15.7622      2.00000
     60     -15.5282      2.00000
     61     -15.4534      2.00000
     62     -15.1792      2.00000
     63     -15.1534      2.00000
     64     -14.8685      2.00000
     65     -14.8444      2.00000
     66     -14.5453      2.00000
     67     -14.5383      2.00000
     68     -14.2302      2.00000
     69     -14.2232      2.00000
     70     -13.9147      2.00000
     71     -13.9105      2.00000
     72     -13.5993      2.00000
     73     -13.5968      2.00000
     74     -13.2850      2.00000
     75     -13.2822      2.00000
     76     -12.9712      2.00000
     77     -12.9671      2.00000
     78     -12.6567      2.00000
     79     -12.6526      2.00000
     80     -12.3480      2.00000
     81     -12.3321      2.00000
     82     -12.0312      2.00000
     83     -12.0212      2.00000
     84     -11.9125      2.00000
     85     -11.8136      2.00000
     86     -11.7330      2.00000
     87     -11.7302      2.00000
     88     -11.6908      2.00000
     89     -11.6832      2.00000
     90     -11.6289      2.00000
     91     -11.5852      2.00000
     92     -11.5270      2.00000
     93     -11.4420      2.00000
     94     -11.4312      2.00000
     95     -11.3980      2.00000
     96     -11.3572      2.00000
     97     -11.3379      2.00000
     98     -11.2647      2.00000
     99     -11.1910      2.00000
    100     -11.1126      2.00000
    101     -11.0980      2.00000
    102     -11.0890      2.00000
    103     -11.0688      2.00000
    104     -11.0085      2.00000
    105     -10.9823      2.00000
    106     -10.9388      2.00000
    107     -10.8924      2.00000
    108     -10.8825      2.00000
    109     -10.8367      2.00000
    110     -10.8087      2.00000
    111     -10.7796      2.00000
    112     -10.6779      2.00000
    113     -10.6306      2.00000
    114     -10.5727      2.00000
    115     -10.5614      2.00000
    116     -10.4938      2.00000
    117     -10.4916      2.00000
    118     -10.4154      2.00000
    119     -10.4071      2.00000
    120     -10.3727      2.00000
    121     -10.3338      2.00000
    122     -10.2978      2.00000
    123     -10.2605      2.00000
    124     -10.2311      2.00000
    125     -10.1901      2.00000
    126     -10.1743      2.00000
    127     -10.1344      2.00000
    128     -10.1059      2.00000
    129     -10.0855      2.00000
    130     -10.0578      2.00000
    131     -10.0193      2.00000
    132      -9.9048      2.00000
    133      -9.8746      2.00000
    134      -9.7844      2.00000
    135      -9.7727      2.00000
    136      -9.7475      2.00000
    137      -9.7116      2.00000
    138      -9.5904      2.00000
    139      -9.5635      2.00000
    140      -9.4652      2.00000
    141      -9.4590      2.00000
    142      -9.4316      2.00000
    143      -9.4000      2.00000
    144      -9.2743      2.00000
    145      -9.2504      2.00000
    146      -9.1510      2.00000
    147      -9.1447      2.00000
    148      -9.1171      2.00000
    149      -9.0857      2.00000
    150      -8.9596      2.00000
    151      -8.9356      2.00000
    152      -8.8350      2.00000
    153      -8.8313      2.00000
    154      -8.8028      2.00000
    155      -8.7717      2.00000
    156      -8.6451      2.00000
    157      -8.6214      2.00000
    158      -8.5207      2.00000
    159      -8.5168      2.00000
    160      -8.4883      2.00000
    161      -8.4573      2.00000
    162      -8.3306      2.00000
    163      -8.3069      2.00000
    164      -8.2061      2.00000
    165      -8.2024      2.00000
    166      -8.1738      2.00000
    167      -8.1429      2.00000
    168      -8.0164      2.00000
    169      -7.9921      2.00000
    170      -7.8916      2.00000
    171      -7.8880      2.00000
    172      -7.8594      2.00000
    173      -7.8284      2.00000
    174      -7.7021      2.00000
    175      -7.6781      2.00000
    176      -7.5773      2.00000
    177      -7.5735      2.00000
    178      -7.5449      2.00000
    179      -7.5139      2.00000
    180      -7.3890      2.00000
    181      -7.3609      2.00000
    182      -7.2630      2.00000
    183      -7.2587      2.00000
    184      -7.2305      2.00000
    185      -7.1993      2.00000
    186      -7.0789      2.00000
    187      -7.0413      2.00000
    188      -6.9482      2.00000
    189      -6.9440      2.00000
    190      -6.9159      2.00000
    191      -6.8847      2.00000
    192      -6.7612      2.00000
    193      -6.7372      2.00000
    194      -6.6372      2.00000
    195      -6.6278      2.00000
    196      -6.6016      2.00000
    197      -6.5696      2.00000
    198      -6.4761      2.00000
    199      -6.3754      2.00000
    200      -6.3206      2.00000
    201      -6.3106      2.00000
    202      -6.2879      2.00000
    203      -6.2521      2.00000
    204      -6.1462      2.00000
    205      -6.0641      2.00000
    206      -6.0063      2.00000
    207      -5.9825      2.00000
    208      -5.9669      2.00000
    209      -5.9333      2.00000
    210      -5.8335      2.00000
    211      -5.7687      2.00000
    212      -5.7100      2.00000
    213      -5.6878      2.00000
    214      -5.6539      2.00000
    215      -5.6139      2.00000
    216      -5.6027      2.00000
    217      -5.4179      2.00000
    218      -5.3671      2.00000
    219      -5.3470      2.00000
    220      -5.3207      2.00000
    221      -5.1581      2.00000
    222      -5.1157      2.00000
    223      -5.0546      2.00000
    224      -5.0228      2.00000
    225      -4.8908      2.00000
    226      -4.8658      2.00000
    227      -4.8246      2.00000
    228      -4.7887      2.00000
    229      -4.7106      2.00000
    230      -4.6939      2.00000
    231      -4.6314      2.00000
    232      -4.4303      1.99957
    233      -4.4029      1.99827
    234      -4.3896      1.99676
    235      -4.3599      1.98839
    236      -4.3523      1.98436
    237      -4.3066      1.92334
    238      -4.2859      1.86051
    239      -4.2533      1.69097
    240      -4.2328      1.53312
    241      -4.1412      0.56928
    242      -4.0737      0.12762
    243      -3.8572      0.00000
    244      -3.7075      0.00000
    245      -3.5272      0.00000
    246      -3.4334      0.00000
    247      -3.3638      0.00000
    248      -3.2804      0.00000
    249      -3.1738      0.00000
    250      -3.1205      0.00000
    251      -2.9911      0.00000
    252      -2.9497      0.00000
    253      -2.8479      0.00000
    254      -2.7981      0.00000
    255      -2.6534      0.00000
    256      -2.5852      0.00000
    257      -2.4808      0.00000
    258      -2.4471      0.00000
    259      -2.3853      0.00000
    260      -2.3264      0.00000
    261      -2.2574      0.00000
    262      -2.2176      0.00000
    263      -2.1581      0.00000
    264      -2.0875      0.00000
    265      -2.0631      0.00000
    266      -1.9858      0.00000
    267      -1.9095      0.00000
    268      -1.8875      0.00000
    269      -1.8282      0.00000
    270      -1.7996      0.00000
    271      -1.7526      0.00000
    272      -1.7111      0.00000
    273      -1.6427      0.00000
    274      -1.5848      0.00000
    275      -1.5572      0.00000
    276      -1.4893      0.00000
    277      -1.4800      0.00000
    278      -1.4259      0.00000
    279      -1.3208      0.00000
    280      -1.3026      0.00000
    281      -1.2663      0.00000
    282      -1.1664      0.00000
    283      -1.1554      0.00000
    284      -1.1113      0.00000
    285      -1.0718      0.00000
    286      -1.0010      0.00000
    287      -0.9514      0.00000
    288      -0.9291      0.00000
    289      -0.8451      0.00000
    290      -0.7966      0.00000
    291      -0.7919      0.00000
    292      -0.6863      0.00000
    293      -0.6366      0.00000
    294      -0.5659      0.00000
    295      -0.5284      0.00000
    296      -0.4814      0.00000
    297      -0.4474      0.00000
    298      -0.3715      0.00000
    299      -0.3221      0.00000
    300      -0.2598      0.00000
    301      -0.2137      0.00000
    302      -0.1719      0.00000
    303      -0.1620      0.00000
    304      -0.0573      0.00000
    305      -0.0201      0.00000
    306      -0.0063      0.00000
    307       0.0789      0.00000
    308       0.1018      0.00000
    309       0.1255      0.00000
    310       0.1478      0.00000
    311       0.2578      0.00000
    312       0.3074      0.00000
    313       0.3751      0.00000
    314       0.4156      0.00000
    315       0.4503      0.00000
    316       0.4701      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4131      2.00000
      2     -25.2393      2.00000
      3     -25.2181      2.00000
      4     -25.1530      2.00000
      5     -25.0551      2.00000
      6     -24.9875      2.00000
      7     -24.6455      2.00000
      8     -24.4472      2.00000
      9     -24.3930      2.00000
     10     -24.1612      2.00000
     11     -24.0892      2.00000
     12     -23.8248      2.00000
     13     -23.7945      2.00000
     14     -23.5011      2.00000
     15     -23.4841      2.00000
     16     -23.1863      2.00000
     17     -23.1720      2.00000
     18     -22.8651      2.00000
     19     -22.8641      2.00000
     20     -22.5521      2.00000
     21     -22.5481      2.00000
     22     -22.2362      2.00000
     23     -22.2352      2.00000
     24     -21.9216      2.00000
     25     -21.9208      2.00000
     26     -21.6079      2.00000
     27     -21.6055      2.00000
     28     -21.2945      2.00000
     29     -21.2901      2.00000
     30     -20.9798      2.00000
     31     -20.9757      2.00000
     32     -20.6729      2.00000
     33     -20.6534      2.00000
     34     -20.3551      2.00000
     35     -20.3434      2.00000
     36     -20.0574      2.00000
     37     -20.0104      2.00000
     38     -19.7639      2.00000
     39     -19.6721      2.00000
     40     -19.4303      2.00000
     41     -19.4105      2.00000
     42     -19.2393      2.00000
     43     -18.8930      2.00000
     44     -18.8733      2.00000
     45     -18.8254      2.00000
     46     -18.7758      2.00000
     47     -18.7184      2.00000
     48     -18.6785      2.00000
     49     -17.1129      2.00000
     50     -16.9854      2.00000
     51     -16.9694      2.00000
     52     -16.8773      2.00000
     53     -16.7725      2.00000
     54     -16.7385      2.00000
     55     -16.2527      2.00000
     56     -16.1212      2.00000
     57     -16.0335      2.00000
     58     -15.8534      2.00000
     59     -15.7622      2.00000
     60     -15.5281      2.00000
     61     -15.4534      2.00000
     62     -15.1791      2.00000
     63     -15.1535      2.00000
     64     -14.8685      2.00000
     65     -14.8444      2.00000
     66     -14.5451      2.00000
     67     -14.5385      2.00000
     68     -14.2300      2.00000
     69     -14.2234      2.00000
     70     -13.9143      2.00000
     71     -13.9108      2.00000
     72     -13.5986      2.00000
     73     -13.5976      2.00000
     74     -13.2843      2.00000
     75     -13.2829      2.00000
     76     -12.9708      2.00000
     77     -12.9675      2.00000
     78     -12.6563      2.00000
     79     -12.6530      2.00000
     80     -12.3480      2.00000
     81     -12.3322      2.00000
     82     -12.0311      2.00000
     83     -12.0213      2.00000
     84     -11.9111      2.00000
     85     -11.8178      2.00000
     86     -11.7325      2.00000
     87     -11.7301      2.00000
     88     -11.6972      2.00000
     89     -11.6908      2.00000
     90     -11.6240      2.00000
     91     -11.5570      2.00000
     92     -11.5215      2.00000
     93     -11.4404      2.00000
     94     -11.4312      2.00000
     95     -11.4097      2.00000
     96     -11.3774      2.00000
     97     -11.3572      2.00000
     98     -11.2485      2.00000
     99     -11.1538      2.00000
    100     -11.1208      2.00000
    101     -11.0978      2.00000
    102     -11.0891      2.00000
    103     -11.0884      2.00000
    104     -11.0086      2.00000
    105     -10.9801      2.00000
    106     -10.9456      2.00000
    107     -10.8925      2.00000
    108     -10.8825      2.00000
    109     -10.8265      2.00000
    110     -10.8017      2.00000
    111     -10.7883      2.00000
    112     -10.6813      2.00000
    113     -10.6291      2.00000
    114     -10.5727      2.00000
    115     -10.5601      2.00000
    116     -10.4981      2.00000
    117     -10.4917      2.00000
    118     -10.4161      2.00000
    119     -10.3983      2.00000
    120     -10.3751      2.00000
    121     -10.3364      2.00000
    122     -10.2977      2.00000
    123     -10.2605      2.00000
    124     -10.2281      2.00000
    125     -10.1972      2.00000
    126     -10.1743      2.00000
    127     -10.1344      2.00000
    128     -10.1024      2.00000
    129     -10.0754      2.00000
    130     -10.0619      2.00000
    131     -10.0245      2.00000
    132      -9.9023      2.00000
    133      -9.8812      2.00000
    134      -9.7807      2.00000
    135      -9.7639      2.00000
    136      -9.7483      2.00000
    137      -9.7200      2.00000
    138      -9.5866      2.00000
    139      -9.5713      2.00000
    140      -9.4599      2.00000
    141      -9.4525      2.00000
    142      -9.4268      2.00000
    143      -9.4125      2.00000
    144      -9.2688      2.00000
    145      -9.2598      2.00000
    146      -9.1457      2.00000
    147      -9.1381      2.00000
    148      -9.1134      2.00000
    149      -9.0974      2.00000
    150      -8.9544      2.00000
    151      -8.9449      2.00000
    152      -8.8290      2.00000
    153      -8.8258      2.00000
    154      -8.7977      2.00000
    155      -8.7844      2.00000
    156      -8.6397      2.00000
    157      -8.6308      2.00000
    158      -8.5145      2.00000
    159      -8.5113      2.00000
    160      -8.4831      2.00000
    161      -8.4700      2.00000
    162      -8.3252      2.00000
    163      -8.3163      2.00000
    164      -8.1998      2.00000
    165      -8.1971      2.00000
    166      -8.1686      2.00000
    167      -8.1556      2.00000
    168      -8.0115      2.00000
    169      -8.0011      2.00000
    170      -7.8854      2.00000
    171      -7.8827      2.00000
    172      -7.8541      2.00000
    173      -7.8412      2.00000
    174      -7.6970      2.00000
    175      -7.6872      2.00000
    176      -7.5711      2.00000
    177      -7.5680      2.00000
    178      -7.5397      2.00000
    179      -7.5267      2.00000
    180      -7.3856      2.00000
    181      -7.3683      2.00000
    182      -7.2571      2.00000
    183      -7.2530      2.00000
    184      -7.2254      2.00000
    185      -7.2119      2.00000
    186      -7.0772      2.00000
    187      -7.0471      2.00000
    188      -6.9421      2.00000
    189      -6.9385      2.00000
    190      -6.9106      2.00000
    191      -6.8975      2.00000
    192      -6.7561      2.00000
    193      -6.7462      2.00000
    194      -6.6324      2.00000
    195      -6.6203      2.00000
    196      -6.5987      2.00000
    197      -6.5808      2.00000
    198      -6.4765      2.00000
    199      -6.3797      2.00000
    200      -6.3152      2.00000
    201      -6.3051      2.00000
    202      -6.2834      2.00000
    203      -6.2627      2.00000
    204      -6.1462      2.00000
    205      -6.0680      2.00000
    206      -6.0024      2.00000
    207      -5.9767      2.00000
    208      -5.9628      2.00000
    209      -5.9431      2.00000
    210      -5.8346      2.00000
    211      -5.7716      2.00000
    212      -5.7075      2.00000
    213      -5.6805      2.00000
    214      -5.6552      2.00000
    215      -5.6172      2.00000
    216      -5.6045      2.00000
    217      -5.4169      2.00000
    218      -5.3688      2.00000
    219      -5.3482      2.00000
    220      -5.3173      2.00000
    221      -5.1623      2.00000
    222      -5.1135      2.00000
    223      -5.0563      2.00000
    224      -5.0169      2.00000
    225      -4.8852      2.00000
    226      -4.8600      2.00000
    227      -4.8391      2.00000
    228      -4.7994      2.00000
    229      -4.7039      2.00000
    230      -4.6916      2.00000
    231      -4.6257      2.00000
    232      -4.4351      1.99967
    233      -4.4021      1.99820
    234      -4.3920      1.99710
    235      -4.3584      1.98768
    236      -4.3506      1.98329
    237      -4.3122      1.93574
    238      -4.2897      1.87431
    239      -4.2458      1.63753
    240      -4.2317      1.52303
    241      -4.1147      0.34534
    242      -4.0679      0.10854
    243      -3.9137      0.00015
    244      -3.6852      0.00000
    245      -3.5414      0.00000
    246      -3.4225      0.00000
    247      -3.3436      0.00000
    248      -3.2431      0.00000
    249      -3.2187      0.00000
    250      -3.1695      0.00000
    251      -2.9957      0.00000
    252      -2.9443      0.00000
    253      -2.8525      0.00000
    254      -2.7865      0.00000
    255      -2.6593      0.00000
    256      -2.6049      0.00000
    257      -2.4493      0.00000
    258      -2.4024      0.00000
    259      -2.3468      0.00000
    260      -2.2888      0.00000
    261      -2.2602      0.00000
    262      -2.1824      0.00000
    263      -2.1420      0.00000
    264      -2.0969      0.00000
    265      -2.0508      0.00000
    266      -1.9912      0.00000
    267      -1.9562      0.00000
    268      -1.9260      0.00000
    269      -1.8864      0.00000
    270      -1.8038      0.00000
    271      -1.7555      0.00000
    272      -1.7407      0.00000
    273      -1.6778      0.00000
    274      -1.6479      0.00000
    275      -1.6011      0.00000
    276      -1.4684      0.00000
    277      -1.4545      0.00000
    278      -1.4256      0.00000
    279      -1.3248      0.00000
    280      -1.3146      0.00000
    281      -1.2837      0.00000
    282      -1.2287      0.00000
    283      -1.1442      0.00000
    284      -1.1093      0.00000
    285      -1.0065      0.00000
    286      -0.9814      0.00000
    287      -0.9693      0.00000
    288      -0.8258      0.00000
    289      -0.7958      0.00000
    290      -0.7501      0.00000
    291      -0.6866      0.00000
    292      -0.6567      0.00000
    293      -0.6423      0.00000
    294      -0.5127      0.00000
    295      -0.5076      0.00000
    296      -0.4803      0.00000
    297      -0.3717      0.00000
    298      -0.3480      0.00000
    299      -0.3375      0.00000
    300      -0.2394      0.00000
    301      -0.1948      0.00000
    302      -0.1665      0.00000
    303      -0.1095      0.00000
    304      -0.0610      0.00000
    305      -0.0499      0.00000
    306      -0.0260      0.00000
    307       0.0539      0.00000
    308       0.1175      0.00000
    309       0.1303      0.00000
    310       0.1496      0.00000
    311       0.2573      0.00000
    312       0.2698      0.00000
    313       0.2862      0.00000
    314       0.2919      0.00000
    315       0.3768      0.00000
    316       0.4337      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4025      2.00000
      2     -25.2350      2.00000
      3     -25.2149      2.00000
      4     -25.1417      2.00000
      5     -25.0607      2.00000
      6     -24.9892      2.00000
      7     -24.6407      2.00000
      8     -24.4453      2.00000
      9     -24.3890      2.00000
     10     -24.1586      2.00000
     11     -24.0865      2.00000
     12     -23.8223      2.00000
     13     -23.7917      2.00000
     14     -23.4985      2.00000
     15     -23.4812      2.00000
     16     -23.1837      2.00000
     17     -23.1693      2.00000
     18     -22.8623      2.00000
     19     -22.8614      2.00000
     20     -22.5494      2.00000
     21     -22.5453      2.00000
     22     -22.2335      2.00000
     23     -22.2325      2.00000
     24     -21.9189      2.00000
     25     -21.9181      2.00000
     26     -21.6052      2.00000
     27     -21.6028      2.00000
     28     -21.2918      2.00000
     29     -21.2873      2.00000
     30     -20.9771      2.00000
     31     -20.9730      2.00000
     32     -20.6702      2.00000
     33     -20.6507      2.00000
     34     -20.3525      2.00000
     35     -20.3406      2.00000
     36     -20.0548      2.00000
     37     -20.0076      2.00000
     38     -19.7614      2.00000
     39     -19.6689      2.00000
     40     -19.4270      2.00000
     41     -19.4083      2.00000
     42     -19.2378      2.00000
     43     -18.8843      2.00000
     44     -18.8674      2.00000
     45     -18.8146      2.00000
     46     -18.7868      2.00000
     47     -18.7227      2.00000
     48     -18.6824      2.00000
     49     -17.1084      2.00000
     50     -16.9766      2.00000
     51     -16.9660      2.00000
     52     -16.8687      2.00000
     53     -16.7762      2.00000
     54     -16.7292      2.00000
     55     -16.2498      2.00000
     56     -16.1190      2.00000
     57     -16.0305      2.00000
     58     -15.8495      2.00000
     59     -15.7602      2.00000
     60     -15.5253      2.00000
     61     -15.4509      2.00000
     62     -15.1766      2.00000
     63     -15.1509      2.00000
     64     -14.8658      2.00000
     65     -14.8419      2.00000
     66     -14.5426      2.00000
     67     -14.5359      2.00000
     68     -14.2276      2.00000
     69     -14.2208      2.00000
     70     -13.9119      2.00000
     71     -13.9081      2.00000
     72     -13.5964      2.00000
     73     -13.5947      2.00000
     74     -13.2820      2.00000
     75     -13.2800      2.00000
     76     -12.9684      2.00000
     77     -12.9648      2.00000
     78     -12.6539      2.00000
     79     -12.6503      2.00000
     80     -12.3454      2.00000
     81     -12.3297      2.00000
     82     -12.0286      2.00000
     83     -12.0187      2.00000
     84     -11.9182      2.00000
     85     -11.8651      2.00000
     86     -11.7620      2.00000
     87     -11.7603      2.00000
     88     -11.7343      2.00000
     89     -11.7274      2.00000
     90     -11.6885      2.00000
     91     -11.6283      2.00000
     92     -11.5713      2.00000
     93     -11.5287      2.00000
     94     -11.4336      2.00000
     95     -11.4284      2.00000
     96     -11.3998      2.00000
     97     -11.3549      2.00000
     98     -11.2526      2.00000
     99     -11.1903      2.00000
    100     -11.1194      2.00000
    101     -11.0950      2.00000
    102     -11.0870      2.00000
    103     -11.0844      2.00000
    104     -11.0106      2.00000
    105     -10.9909      2.00000
    106     -10.9709      2.00000
    107     -10.9074      2.00000
    108     -10.8790      2.00000
    109     -10.8697      2.00000
    110     -10.8125      2.00000
    111     -10.7972      2.00000
    112     -10.7098      2.00000
    113     -10.6639      2.00000
    114     -10.5744      2.00000
    115     -10.5730      2.00000
    116     -10.5180      2.00000
    117     -10.4856      2.00000
    118     -10.4635      2.00000
    119     -10.4278      2.00000
    120     -10.3822      2.00000
    121     -10.3384      2.00000
    122     -10.2937      2.00000
    123     -10.2603      2.00000
    124     -10.2519      2.00000
    125     -10.2024      2.00000
    126     -10.1769      2.00000
    127     -10.1270      2.00000
    128     -10.1242      2.00000
    129     -10.1074      2.00000
    130     -10.0651      2.00000
    131     -10.0356      2.00000
    132      -9.9278      2.00000
    133      -9.8884      2.00000
    134      -9.8068      2.00000
    135      -9.8045      2.00000
    136      -9.7537      2.00000
    137      -9.7209      2.00000
    138      -9.6132      2.00000
    139      -9.5752      2.00000
    140      -9.4915      2.00000
    141      -9.4844      2.00000
    142      -9.4418      2.00000
    143      -9.4075      2.00000
    144      -9.2981      2.00000
    145      -9.2614      2.00000
    146      -9.1752      2.00000
    147      -9.1716      2.00000
    148      -9.1269      2.00000
    149      -9.0933      2.00000
    150      -8.9835      2.00000
    151      -8.9468      2.00000
    152      -8.8608      2.00000
    153      -8.8573      2.00000
    154      -8.8127      2.00000
    155      -8.7790      2.00000
    156      -8.6690      2.00000
    157      -8.6324      2.00000
    158      -8.5462      2.00000
    159      -8.5428      2.00000
    160      -8.4984      2.00000
    161      -8.4646      2.00000
    162      -8.3545      2.00000
    163      -8.3179      2.00000
    164      -8.2317      2.00000
    165      -8.2284      2.00000
    166      -8.1839      2.00000
    167      -8.1501      2.00000
    168      -8.0402      2.00000
    169      -8.0033      2.00000
    170      -7.9172      2.00000
    171      -7.9140      2.00000
    172      -7.8694      2.00000
    173      -7.8356      2.00000
    174      -7.7260      2.00000
    175      -7.6891      2.00000
    176      -7.6031      2.00000
    177      -7.5992      2.00000
    178      -7.5550      2.00000
    179      -7.5212      2.00000
    180      -7.4119      2.00000
    181      -7.3731      2.00000
    182      -7.2884      2.00000
    183      -7.2849      2.00000
    184      -7.2405      2.00000
    185      -7.2065      2.00000
    186      -7.1007      2.00000
    187      -7.0546      2.00000
    188      -6.9754      2.00000
    189      -6.9691      2.00000
    190      -6.9257      2.00000
    191      -6.8918      2.00000
    192      -6.7852      2.00000
    193      -6.7484      2.00000
    194      -6.6635      2.00000
    195      -6.6518      2.00000
    196      -6.6119      2.00000
    197      -6.5779      2.00000
    198      -6.4924      2.00000
    199      -6.3969      2.00000
    200      -6.3460      2.00000
    201      -6.3404      2.00000
    202      -6.2958      2.00000
    203      -6.2573      2.00000
    204      -6.1666      2.00000
    205      -6.0743      2.00000
    206      -6.0473      2.00000
    207      -6.0087      2.00000
    208      -5.9692      2.00000
    209      -5.9367      2.00000
    210      -5.8489      2.00000
    211      -5.7986      2.00000
    212      -5.7296      2.00000
    213      -5.6996      2.00000
    214      -5.6580      2.00000
    215      -5.6346      2.00000
    216      -5.6093      2.00000
    217      -5.4301      2.00000
    218      -5.4072      2.00000
    219      -5.3630      2.00000
    220      -5.3259      2.00000
    221      -5.1801      2.00000
    222      -5.1400      2.00000
    223      -5.1008      2.00000
    224      -5.0161      2.00000
    225      -4.9275      2.00000
    226      -4.8774      2.00000
    227      -4.8511      2.00000
    228      -4.7566      2.00000
    229      -4.7326      2.00000
    230      -4.6514      2.00000
    231      -4.5824      2.00000
    232      -4.4601      1.99992
    233      -4.4066      1.99855
    234      -4.3901      1.99684
    235      -4.3528      1.98465
    236      -4.3245      1.95708
    237      -4.3059      1.92175
    238      -4.2478      1.65206
    239      -4.2406      1.59776
    240      -4.2217      1.43108
    241      -4.2056      1.26791
    242      -3.9612      0.00185
    243      -3.8834      0.00003
    244      -3.7917      0.00000
    245      -3.5490      0.00000
    246      -3.5090      0.00000
    247      -3.3971      0.00000
    248      -3.2066      0.00000
    249      -3.1239      0.00000
    250      -3.0617      0.00000
    251      -2.9903      0.00000
    252      -2.9239      0.00000
    253      -2.7505      0.00000
    254      -2.6508      0.00000
    255      -2.6022      0.00000
    256      -2.5529      0.00000
    257      -2.4926      0.00000
    258      -2.3152      0.00000
    259      -2.2634      0.00000
    260      -2.2070      0.00000
    261      -2.1960      0.00000
    262      -2.0963      0.00000
    263      -2.0444      0.00000
    264      -1.9427      0.00000
    265      -1.9173      0.00000
    266      -1.8664      0.00000
    267      -1.8426      0.00000
    268      -1.6314      0.00000
    269      -1.6204      0.00000
    270      -1.6010      0.00000
    271      -1.5643      0.00000
    272      -1.5317      0.00000
    273      -1.4853      0.00000
    274      -1.4627      0.00000
    275      -1.3571      0.00000
    276      -1.3334      0.00000
    277      -1.3069      0.00000
    278      -1.2765      0.00000
    279      -1.1989      0.00000
    280      -1.1767      0.00000
    281      -0.9913      0.00000
    282      -0.9806      0.00000
    283      -0.9694      0.00000
    284      -0.9498      0.00000
    285      -0.8881      0.00000
    286      -0.8648      0.00000
    287      -0.7879      0.00000
    288      -0.7235      0.00000
    289      -0.6725      0.00000
    290      -0.6534      0.00000
    291      -0.5962      0.00000
    292      -0.5708      0.00000
    293      -0.5477      0.00000
    294      -0.5075      0.00000
    295      -0.4022      0.00000
    296      -0.3563      0.00000
    297      -0.3434      0.00000
    298      -0.3372      0.00000
    299      -0.2560      0.00000
    300      -0.2333      0.00000
    301      -0.2311      0.00000
    302      -0.1207      0.00000
    303      -0.0548      0.00000
    304      -0.0400      0.00000
    305      -0.0244      0.00000
    306       0.0290      0.00000
    307       0.0567      0.00000
    308       0.0682      0.00000
    309       0.0902      0.00000
    310       0.1744      0.00000
    311       0.2728      0.00000
    312       0.2858      0.00000
    313       0.2914      0.00000
    314       0.3389      0.00000
    315       0.3720      0.00000
    316       0.4016      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4025      2.00000
      2     -25.2350      2.00000
      3     -25.2149      2.00000
      4     -25.1417      2.00000
      5     -25.0607      2.00000
      6     -24.9892      2.00000
      7     -24.6407      2.00000
      8     -24.4453      2.00000
      9     -24.3890      2.00000
     10     -24.1586      2.00000
     11     -24.0865      2.00000
     12     -23.8223      2.00000
     13     -23.7917      2.00000
     14     -23.4985      2.00000
     15     -23.4812      2.00000
     16     -23.1837      2.00000
     17     -23.1693      2.00000
     18     -22.8623      2.00000
     19     -22.8614      2.00000
     20     -22.5494      2.00000
     21     -22.5453      2.00000
     22     -22.2335      2.00000
     23     -22.2325      2.00000
     24     -21.9189      2.00000
     25     -21.9181      2.00000
     26     -21.6052      2.00000
     27     -21.6028      2.00000
     28     -21.2918      2.00000
     29     -21.2873      2.00000
     30     -20.9771      2.00000
     31     -20.9730      2.00000
     32     -20.6702      2.00000
     33     -20.6507      2.00000
     34     -20.3525      2.00000
     35     -20.3406      2.00000
     36     -20.0548      2.00000
     37     -20.0076      2.00000
     38     -19.7614      2.00000
     39     -19.6689      2.00000
     40     -19.4270      2.00000
     41     -19.4083      2.00000
     42     -19.2378      2.00000
     43     -18.8843      2.00000
     44     -18.8675      2.00000
     45     -18.8146      2.00000
     46     -18.7868      2.00000
     47     -18.7226      2.00000
     48     -18.6824      2.00000
     49     -17.1085      2.00000
     50     -16.9783      2.00000
     51     -16.9640      2.00000
     52     -16.8689      2.00000
     53     -16.7760      2.00000
     54     -16.7293      2.00000
     55     -16.2499      2.00000
     56     -16.1190      2.00000
     57     -16.0304      2.00000
     58     -15.8495      2.00000
     59     -15.7602      2.00000
     60     -15.5253      2.00000
     61     -15.4509      2.00000
     62     -15.1766      2.00000
     63     -15.1509      2.00000
     64     -14.8658      2.00000
     65     -14.8420      2.00000
     66     -14.5425      2.00000
     67     -14.5360      2.00000
     68     -14.2275      2.00000
     69     -14.2208      2.00000
     70     -13.9118      2.00000
     71     -13.9082      2.00000
     72     -13.5962      2.00000
     73     -13.5948      2.00000
     74     -13.2819      2.00000
     75     -13.2802      2.00000
     76     -12.9683      2.00000
     77     -12.9649      2.00000
     78     -12.6538      2.00000
     79     -12.6504      2.00000
     80     -12.3454      2.00000
     81     -12.3297      2.00000
     82     -12.0286      2.00000
     83     -12.0188      2.00000
     84     -11.9175      2.00000
     85     -11.8654      2.00000
     86     -11.7722      2.00000
     87     -11.7645      2.00000
     88     -11.7343      2.00000
     89     -11.7274      2.00000
     90     -11.6885      2.00000
     91     -11.6181      2.00000
     92     -11.5779      2.00000
     93     -11.5101      2.00000
     94     -11.4331      2.00000
     95     -11.4284      2.00000
     96     -11.3775      2.00000
     97     -11.3549      2.00000
     98     -11.2911      2.00000
     99     -11.1840      2.00000
    100     -11.1334      2.00000
    101     -11.0949      2.00000
    102     -11.0870      2.00000
    103     -11.0673      2.00000
    104     -11.0130      2.00000
    105     -10.9980      2.00000
    106     -10.9703      2.00000
    107     -10.9020      2.00000
    108     -10.8790      2.00000
    109     -10.8683      2.00000
    110     -10.8135      2.00000
    111     -10.7936      2.00000
    112     -10.7142      2.00000
    113     -10.6647      2.00000
    114     -10.5730      2.00000
    115     -10.5720      2.00000
    116     -10.5199      2.00000
    117     -10.4857      2.00000
    118     -10.4530      2.00000
    119     -10.4327      2.00000
    120     -10.3804      2.00000
    121     -10.3455      2.00000
    122     -10.2936      2.00000
    123     -10.2602      2.00000
    124     -10.2488      2.00000
    125     -10.2039      2.00000
    126     -10.1774      2.00000
    127     -10.1266      2.00000
    128     -10.1240      2.00000
    129     -10.1057      2.00000
    130     -10.0647      2.00000
    131     -10.0403      2.00000
    132      -9.9230      2.00000
    133      -9.8912      2.00000
    134      -9.8069      2.00000
    135      -9.8025      2.00000
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    138      -9.6086      2.00000
    139      -9.5784      2.00000
    140      -9.4901      2.00000
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    143      -9.4127      2.00000
    144      -9.2932      2.00000
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    150      -8.9785      2.00000
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    160      -8.4955      2.00000
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    168      -8.0353      2.00000
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    170      -7.9166      2.00000
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    175      -7.6925      2.00000
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    179      -7.5263      2.00000
    180      -7.4072      2.00000
    181      -7.3763      2.00000
    182      -7.2879      2.00000
    183      -7.2846      2.00000
    184      -7.2377      2.00000
    185      -7.2116      2.00000
    186      -7.0967      2.00000
    187      -7.0570      2.00000
    188      -6.9744      2.00000
    189      -6.9693      2.00000
    190      -6.9228      2.00000
    191      -6.8969      2.00000
    192      -6.7804      2.00000
    193      -6.7515      2.00000
    194      -6.6631      2.00000
    195      -6.6515      2.00000
    196      -6.6092      2.00000
    197      -6.5829      2.00000
    198      -6.4901      2.00000
    199      -6.3981      2.00000
    200      -6.3444      2.00000
    201      -6.3402      2.00000
    202      -6.2940      2.00000
    203      -6.2620      2.00000
    204      -6.1649      2.00000
    205      -6.0747      2.00000
    206      -6.0438      2.00000
    207      -6.0104      2.00000
    208      -5.9669      2.00000
    209      -5.9425      2.00000
    210      -5.8455      2.00000
    211      -5.7994      2.00000
    212      -5.7299      2.00000
    213      -5.6958      2.00000
    214      -5.6601      2.00000
    215      -5.6371      2.00000
    216      -5.6092      2.00000
    217      -5.4303      2.00000
    218      -5.3992      2.00000
    219      -5.3677      2.00000
    220      -5.3299      2.00000
    221      -5.1815      2.00000
    222      -5.1331      2.00000
    223      -5.1066      2.00000
    224      -5.0084      2.00000
    225      -4.9292      2.00000
    226      -4.8837      2.00000
    227      -4.8456      2.00000
    228      -4.7645      2.00000
    229      -4.7284      2.00000
    230      -4.6539      2.00000
    231      -4.5818      2.00000
    232      -4.4584      1.99991
    233      -4.4073      1.99860
    234      -4.3918      1.99707
    235      -4.3507      1.98335
    236      -4.3215      1.95246
    237      -4.3060      1.92200
    238      -4.2580      1.72163
    239      -4.2357      1.55770
    240      -4.2179      1.39445
    241      -4.2128      1.34279
    242      -3.9704      0.00284
    243      -3.8705      0.00001
    244      -3.7654      0.00000
    245      -3.5822      0.00000
    246      -3.4797      0.00000
    247      -3.4238      0.00000
    248      -3.2110      0.00000
    249      -3.1179      0.00000
    250      -3.0763      0.00000
    251      -2.9984      0.00000
    252      -2.8956      0.00000
    253      -2.7214      0.00000
    254      -2.6820      0.00000
    255      -2.6058      0.00000
    256      -2.5289      0.00000
    257      -2.4861      0.00000
    258      -2.3168      0.00000
    259      -2.2850      0.00000
    260      -2.2428      0.00000
    261      -2.1794      0.00000
    262      -2.1434      0.00000
    263      -1.9766      0.00000
    264      -1.9478      0.00000
    265      -1.9292      0.00000
    266      -1.8623      0.00000
    267      -1.8230      0.00000
    268      -1.6325      0.00000
    269      -1.6255      0.00000
    270      -1.5987      0.00000
    271      -1.5583      0.00000
    272      -1.5145      0.00000
    273      -1.4854      0.00000
    274      -1.4376      0.00000
    275      -1.3661      0.00000
    276      -1.3126      0.00000
    277      -1.2998      0.00000
    278      -1.2917      0.00000
    279      -1.1862      0.00000
    280      -1.1753      0.00000
    281      -1.1076      0.00000
    282      -0.9923      0.00000
    283      -0.9812      0.00000
    284      -0.9231      0.00000
    285      -0.8816      0.00000
    286      -0.8673      0.00000
    287      -0.8572      0.00000
    288      -0.7531      0.00000
    289      -0.6785      0.00000
    290      -0.6685      0.00000
    291      -0.6423      0.00000
    292      -0.5577      0.00000
    293      -0.5431      0.00000
    294      -0.4234      0.00000
    295      -0.4022      0.00000
    296      -0.3613      0.00000
    297      -0.3522      0.00000
    298      -0.2497      0.00000
    299      -0.2359      0.00000
    300      -0.2262      0.00000
    301      -0.1721      0.00000
    302      -0.1297      0.00000
    303      -0.0474      0.00000
    304      -0.0378      0.00000
    305      -0.0013      0.00000
    306       0.0525      0.00000
    307       0.0692      0.00000
    308       0.0852      0.00000
    309       0.1219      0.00000
    310       0.1852      0.00000
    311       0.2670      0.00000
    312       0.2752      0.00000
    313       0.2773      0.00000
    314       0.3545      0.00000
    315       0.3856      0.00000
    316       0.4099      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4025      2.00000
      2     -25.2350      2.00000
      3     -25.2149      2.00000
      4     -25.1417      2.00000
      5     -25.0607      2.00000
      6     -24.9892      2.00000
      7     -24.6407      2.00000
      8     -24.4453      2.00000
      9     -24.3890      2.00000
     10     -24.1586      2.00000
     11     -24.0865      2.00000
     12     -23.8223      2.00000
     13     -23.7917      2.00000
     14     -23.4985      2.00000
     15     -23.4812      2.00000
     16     -23.1837      2.00000
     17     -23.1693      2.00000
     18     -22.8623      2.00000
     19     -22.8614      2.00000
     20     -22.5494      2.00000
     21     -22.5453      2.00000
     22     -22.2335      2.00000
     23     -22.2325      2.00000
     24     -21.9189      2.00000
     25     -21.9181      2.00000
     26     -21.6052      2.00000
     27     -21.6028      2.00000
     28     -21.2918      2.00000
     29     -21.2873      2.00000
     30     -20.9771      2.00000
     31     -20.9730      2.00000
     32     -20.6702      2.00000
     33     -20.6507      2.00000
     34     -20.3525      2.00000
     35     -20.3406      2.00000
     36     -20.0548      2.00000
     37     -20.0076      2.00000
     38     -19.7614      2.00000
     39     -19.6689      2.00000
     40     -19.4270      2.00000
     41     -19.4083      2.00000
     42     -19.2378      2.00000
     43     -18.8843      2.00000
     44     -18.8675      2.00000
     45     -18.8146      2.00000
     46     -18.7868      2.00000
     47     -18.7226      2.00000
     48     -18.6825      2.00000
     49     -17.1085      2.00000
     50     -16.9803      2.00000
     51     -16.9616      2.00000
     52     -16.8693      2.00000
     53     -16.7757      2.00000
     54     -16.7296      2.00000
     55     -16.2499      2.00000
     56     -16.1190      2.00000
     57     -16.0304      2.00000
     58     -15.8496      2.00000
     59     -15.7602      2.00000
     60     -15.5253      2.00000
     61     -15.4510      2.00000
     62     -15.1766      2.00000
     63     -15.1509      2.00000
     64     -14.8658      2.00000
     65     -14.8420      2.00000
     66     -14.5425      2.00000
     67     -14.5360      2.00000
     68     -14.2275      2.00000
     69     -14.2209      2.00000
     70     -13.9117      2.00000
     71     -13.9083      2.00000
     72     -13.5958      2.00000
     73     -13.5952      2.00000
     74     -13.2816      2.00000
     75     -13.2804      2.00000
     76     -12.9682      2.00000
     77     -12.9650      2.00000
     78     -12.6537      2.00000
     79     -12.6505      2.00000
     80     -12.3453      2.00000
     81     -12.3297      2.00000
     82     -12.0285      2.00000
     83     -12.0188      2.00000
     84     -11.9162      2.00000
     85     -11.8659      2.00000
     86     -11.7852      2.00000
     87     -11.7715      2.00000
     88     -11.7343      2.00000
     89     -11.7274      2.00000
     90     -11.6885      2.00000
     91     -11.6076      2.00000
     92     -11.5854      2.00000
     93     -11.4631      2.00000
     94     -11.4295      2.00000
     95     -11.4284      2.00000
     96     -11.3760      2.00000
     97     -11.3549      2.00000
     98     -11.3043      2.00000
     99     -11.2310      2.00000
    100     -11.1187      2.00000
    101     -11.0949      2.00000
    102     -11.0871      2.00000
    103     -11.0548      2.00000
    104     -11.0202      2.00000
    105     -11.0019      2.00000
    106     -10.9721      2.00000
    107     -10.8940      2.00000
    108     -10.8790      2.00000
    109     -10.8682      2.00000
    110     -10.8103      2.00000
    111     -10.7911      2.00000
    112     -10.7206      2.00000
    113     -10.6663      2.00000
    114     -10.5728      2.00000
    115     -10.5695      2.00000
    116     -10.5201      2.00000
    117     -10.4860      2.00000
    118     -10.4445      2.00000
    119     -10.4281      2.00000
    120     -10.3853      2.00000
    121     -10.3537      2.00000
    122     -10.2934      2.00000
    123     -10.2601      2.00000
    124     -10.2458      2.00000
    125     -10.2058      2.00000
    126     -10.1781      2.00000
    127     -10.1261      2.00000
    128     -10.1232      2.00000
    129     -10.1022      2.00000
    130     -10.0643      2.00000
    131     -10.0479      2.00000
    132      -9.9153      2.00000
    133      -9.8965      2.00000
    134      -9.8088      2.00000
    135      -9.7958      2.00000
    136      -9.7519      2.00000
    137      -9.7314      2.00000
    138      -9.6007      2.00000
    139      -9.5849      2.00000
    140      -9.4876      2.00000
    141      -9.4853      2.00000
    142      -9.4324      2.00000
    143      -9.4228      2.00000
    144      -9.2835      2.00000
    145      -9.2731      2.00000
    146      -9.1742      2.00000
    147      -9.1694      2.00000
    148      -9.1183      2.00000
    149      -9.1081      2.00000
    150      -8.9688      2.00000
    151      -8.9584      2.00000
    152      -8.8585      2.00000
    153      -8.8566      2.00000
    154      -8.8035      2.00000
    155      -8.7941      2.00000
    156      -8.6542      2.00000
    157      -8.6443      2.00000
    158      -8.5436      2.00000
    159      -8.5425      2.00000
    160      -8.4889      2.00000
    161      -8.4798      2.00000
    162      -8.3397      2.00000
    163      -8.3298      2.00000
    164      -8.2292      2.00000
    165      -8.2281      2.00000
    166      -8.1745      2.00000
    167      -8.1654      2.00000
    168      -8.0258      2.00000
    169      -8.0147      2.00000
    170      -7.9147      2.00000
    171      -7.9137      2.00000
    172      -7.8600      2.00000
    173      -7.8509      2.00000
    174      -7.7115      2.00000
    175      -7.7006      2.00000
    176      -7.6007      2.00000
    177      -7.5987      2.00000
    178      -7.5456      2.00000
    179      -7.5365      2.00000
    180      -7.3991      2.00000
    181      -7.3830      2.00000
    182      -7.2864      2.00000
    183      -7.2839      2.00000
    184      -7.2313      2.00000
    185      -7.2216      2.00000
    186      -7.0910      2.00000
    187      -7.0613      2.00000
    188      -6.9723      2.00000
    189      -6.9692      2.00000
    190      -6.9164      2.00000
    191      -6.9071      2.00000
    192      -6.7717      2.00000
    193      -6.7586      2.00000
    194      -6.6620      2.00000
    195      -6.6506      2.00000
    196      -6.6035      2.00000
    197      -6.5922      2.00000
    198      -6.4872      2.00000
    199      -6.4004      2.00000
    200      -6.3430      2.00000
    201      -6.3373      2.00000
    202      -6.2908      2.00000
    203      -6.2699      2.00000
    204      -6.1635      2.00000
    205      -6.0750      2.00000
    206      -6.0385      2.00000
    207      -6.0116      2.00000
    208      -5.9622      2.00000
    209      -5.9534      2.00000
    210      -5.8412      2.00000
    211      -5.8006      2.00000
    212      -5.7300      2.00000
    213      -5.6877      2.00000
    214      -5.6664      2.00000
    215      -5.6393      2.00000
    216      -5.6103      2.00000
    217      -5.4282      2.00000
    218      -5.3865      2.00000
    219      -5.3762      2.00000
    220      -5.3373      2.00000
    221      -5.1825      2.00000
    222      -5.1252      2.00000
    223      -5.1132      2.00000
    224      -4.9959      2.00000
    225      -4.9301      2.00000
    226      -4.8971      2.00000
    227      -4.8309      2.00000
    228      -4.7849      2.00000
    229      -4.7183      2.00000
    230      -4.6593      2.00000
    231      -4.5809      2.00000
    232      -4.4554      1.99989
    233      -4.4095      1.99875
    234      -4.3934      1.99728
    235      -4.3475      1.98121
    236      -4.3154      1.94196
    237      -4.3066      1.92336
    238      -4.2695      1.78701
    239      -4.2328      1.53265
    240      -4.2234      1.44750
    241      -4.2129      1.34453
    242      -3.9850      0.00548
    243      -3.8396      0.00000
    244      -3.7283      0.00000
    245      -3.6174      0.00000
    246      -3.4719      0.00000
    247      -3.4463      0.00000
    248      -3.2187      0.00000
    249      -3.1406      0.00000
    250      -3.0669      0.00000
    251      -3.0058      0.00000
    252      -2.8372      0.00000
    253      -2.7627      0.00000
    254      -2.6463      0.00000
    255      -2.6109      0.00000
    256      -2.5000      0.00000
    257      -2.4673      0.00000
    258      -2.3711      0.00000
    259      -2.3079      0.00000
    260      -2.2712      0.00000
    261      -2.1966      0.00000
    262      -2.1291      0.00000
    263      -1.9740      0.00000
    264      -1.9451      0.00000
    265      -1.8868      0.00000
    266      -1.8632      0.00000
    267      -1.7997      0.00000
    268      -1.6623      0.00000
    269      -1.6283      0.00000
    270      -1.5744      0.00000
    271      -1.5095      0.00000
    272      -1.4964      0.00000
    273      -1.4869      0.00000
    274      -1.4019      0.00000
    275      -1.3735      0.00000
    276      -1.3180      0.00000
    277      -1.3078      0.00000
    278      -1.2971      0.00000
    279      -1.1979      0.00000
    280      -1.1804      0.00000
    281      -1.1693      0.00000
    282      -1.0634      0.00000
    283      -0.9959      0.00000
    284      -0.9900      0.00000
    285      -0.8752      0.00000
    286      -0.8590      0.00000
    287      -0.8497      0.00000
    288      -0.7453      0.00000
    289      -0.7014      0.00000
    290      -0.6754      0.00000
    291      -0.6738      0.00000
    292      -0.5480      0.00000
    293      -0.5432      0.00000
    294      -0.4726      0.00000
    295      -0.3666      0.00000
    296      -0.3611      0.00000
    297      -0.3353      0.00000
    298      -0.2346      0.00000
    299      -0.2284      0.00000
    300      -0.1967      0.00000
    301      -0.1025      0.00000
    302      -0.0498      0.00000
    303      -0.0462      0.00000
    304      -0.0209      0.00000
    305       0.0625      0.00000
    306       0.0804      0.00000
    307       0.0869      0.00000
    308       0.1239      0.00000
    309       0.1678      0.00000
    310       0.2303      0.00000
    311       0.2646      0.00000
    312       0.2680      0.00000
    313       0.2865      0.00000
    314       0.3322      0.00000
    315       0.3805      0.00000
    316       0.3971      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
 10.494  13.961  -0.000  -0.002   0.001   0.000   0.012  -0.006
 13.961  18.573  -0.000  -0.003   0.002   0.000   0.016  -0.008
 -0.000  -0.000  -4.570   0.000  -0.000   8.938  -0.000   0.000
 -0.002  -0.003   0.000  -4.600   0.010  -0.000   8.984  -0.016
  0.001   0.002  -0.000   0.010  -4.573   0.000  -0.016   8.942
  0.000   0.000   8.938  -0.000   0.000 -19.631   0.000  -0.000
  0.012   0.016  -0.000   8.984  -0.016   0.000 -19.701   0.024
 -0.006  -0.008   0.000  -0.016   8.942  -0.000   0.024 -19.636
 total augmentation occupancy for first ion, spin component:            1
  8.623  -3.878   0.000  -1.115   0.409   0.000  -0.208   0.075
 -3.878   1.864   0.000   0.685  -0.259   0.000   0.126  -0.045
  0.000   0.000   1.208   0.000   0.000   0.073   0.000   0.000
 -1.115   0.685   0.000   2.191  -0.348   0.000   0.228  -0.054
  0.409  -0.259   0.000  -0.348   1.349   0.000  -0.054   0.092
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.208   0.126   0.000   0.228  -0.054   0.000   0.027  -0.008
  0.075  -0.045   0.000  -0.054   0.092   0.000  -0.008   0.007


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


    CHARGE:  cpu time      2.4160: real time      2.4351
    FORLOC:  cpu time      0.3391: real time      0.3410
    FORNL :  cpu time     79.6692: real time     80.2166
    STRESS:  cpu time     61.8302: real time     62.3626
    FORCOR:  cpu time      0.6152: real time      0.6194
    FORHAR:  cpu time      0.4291: real time      0.4319
    MIXING:  cpu time      0.0452: real time      0.0457
    OFIELD:  cpu time      0.0003: real time      0.0009

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

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

 E6    (eV) :    -6.9306
 E8    (eV) :    -2.3409
 % E8        : 25.25
    FORVDW:  cpu time      1.7974: real time      1.8085

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   226.75685   226.75685   226.75685
  Ewald  677318.86025676610.18546************     0.00000     0.00000 -4598.97467
  Hartree684494.06631684747.63201************     0.00000    -0.00000 -1343.15099
  E(xc)   -1870.48801 -1877.24608 -1815.79379    -0.00000    -0.00000   -22.05077
  Local  ************************************    -0.00000     0.00000  5422.80986
  n-local  -693.98577  -664.89829  -895.49763     0.00591    -0.00957    80.98725
  augment    27.14485    27.33975    25.69461     0.00000     0.00000     0.56248
  Kinetic  8238.11951  8393.60081  7105.76531     0.02386     0.02181   454.86482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.65958   -11.61510    -9.92386    -0.00000     0.00000    -0.46172
  -------------------------------------------------------------------------------------
  Total       0.84275    -0.31303    14.18685     0.00000     0.00000    -5.41374
  in kB       0.29848    -0.11087     5.02458     0.00000     0.00000    -1.91739
  external pressure =        1.74 kB  Pullay stress =        0.00 kB


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

  length of vectors
    12.781819049  4.756604528 78.886157858     0.082947006  0.210234001  0.013439793


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.162E+02 -.428E-12 -.155E+04   -.184E+02 0.862E-15 0.155E+04   0.184E+01 0.000E+00 -.363E+01   0.237E-04 -.117E-14 0.130E-03
   0.515E+02 -.194E-12 0.916E+03   -.535E+02 0.149E-14 -.910E+03   0.209E+01 0.000E+00 -.580E+01   -.987E-05 -.103E-13 -.104E-04
   0.465E+02 -.242E-12 0.642E+03   -.485E+02 0.466E-14 -.636E+03   0.207E+01 0.000E+00 -.578E+01   -.198E-04 -.126E-13 -.835E-04
   0.451E+02 0.104E-13 0.774E+03   -.470E+02 0.176E-14 -.768E+03   0.207E+01 0.000E+00 -.579E+01   -.141E-04 -.831E-14 -.392E-04
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   -.459E+02 -.216E-12 0.892E+03   0.587E+02 -.877E-15 -.928E+03   -.126E+02 0.000E+00 0.360E+02   -.152E-04 -.506E-14 -.158E-03
   -.339E+02 0.478E-12 0.172E+04   0.466E+02 -.503E-16 -.175E+04   -.125E+02 0.000E+00 0.359E+02   -.271E-04 -.161E-13 0.860E-04
   -.109E+02 -.103E-11 0.193E+04   0.236E+02 0.223E-14 -.197E+04   -.121E+02 0.000E+00 0.385E+02   -.314E-05 -.741E-14 0.138E-03
   -.709E+02 -.212E-12 0.178E+04   0.846E+02 -.747E-14 -.181E+04   -.134E+02 0.000E+00 0.375E+02   0.318E-04 0.433E-14 0.876E-04
   -.108E+03 -.299E-11 0.201E+04   0.123E+03 -.168E-14 -.206E+04   -.141E+02 0.000E+00 0.397E+02   0.262E-04 -.272E-13 0.815E-04
   -.818E+02 -.190E-12 0.188E+04   0.953E+02 -.103E-13 -.192E+04   -.131E+02 0.000E+00 0.374E+02   0.670E-05 0.117E-13 0.105E-03
   -.646E+02 0.337E-12 0.204E+04   0.794E+02 -.542E-15 -.208E+04   -.140E+02 0.000E+00 0.400E+02   0.245E-04 -.134E-13 0.268E-04
   0.142E+02 0.168E-12 0.201E+04   -.162E+01 -.918E-14 -.205E+04   -.119E+02 0.000E+00 0.388E+02   -.305E-04 0.928E-14 0.132E-03
   -.307E+02 0.474E-13 0.157E+04   0.434E+02 -.118E-13 -.161E+04   -.125E+02 0.000E+00 0.360E+02   -.193E-04 0.263E-14 0.330E-04
   -.479E+02 -.236E-11 0.106E+04   0.606E+02 -.789E-14 -.110E+04   -.126E+02 0.000E+00 0.361E+02   0.634E-05 -.156E-13 -.109E-03
   -.471E+02 0.954E-13 0.723E+03   0.599E+02 -.283E-14 -.759E+03   -.126E+02 0.000E+00 0.361E+02   0.301E-05 0.157E-13 -.199E-03
   -.473E+02 0.101E-11 0.894E+03   0.600E+02 -.847E-14 -.930E+03   -.126E+02 0.000E+00 0.361E+02   0.137E-04 0.901E-15 -.178E-03
   -.461E+02 0.216E-12 -.631E+03   0.589E+02 -.794E-14 0.595E+03   -.126E+02 0.000E+00 0.361E+02   0.142E-04 0.247E-13 0.245E-03
   -.463E+02 -.326E-12 -.293E+03   0.591E+02 0.827E-15 0.257E+03   -.126E+02 0.000E+00 0.361E+02   0.138E-05 0.261E-13 0.136E-03
   -.461E+02 -.185E-12 -.463E+03   0.589E+02 -.971E-14 0.427E+03   -.126E+02 0.000E+00 0.361E+02   -.239E-04 0.327E-13 0.204E-03
   -.466E+02 -.176E-11 -.124E+03   0.593E+02 -.173E-14 0.881E+02   -.126E+02 0.000E+00 0.361E+02   -.236E-04 0.201E-13 0.517E-04
   -.469E+02 -.475E-13 -.293E+03   0.596E+02 -.733E-14 0.258E+03   -.126E+02 0.000E+00 0.361E+02   0.164E-05 0.236E-13 0.142E-03
   -.466E+02 -.314E-11 0.456E+02   0.594E+02 0.537E-15 -.815E+02   -.126E+02 0.000E+00 0.361E+02   0.188E-04 -.489E-14 -.357E-04
   -.466E+02 0.298E-13 -.124E+03   0.594E+02 -.580E-14 0.878E+02   -.126E+02 0.000E+00 0.361E+02   0.290E-04 0.106E-13 0.521E-04
   -.465E+02 -.400E-12 0.215E+03   0.593E+02 -.192E-14 -.251E+03   -.126E+02 0.000E+00 0.361E+02   0.105E-04 0.448E-14 -.138E-03
   -.465E+02 0.120E-13 0.457E+02   0.593E+02 -.112E-13 -.816E+02   -.126E+02 0.000E+00 0.361E+02   -.154E-04 0.220E-13 -.469E-04
   -.483E+02 -.229E-12 -.171E+04   0.612E+02 -.237E-14 0.168E+04   -.120E+02 0.000E+00 0.352E+02   -.473E-04 0.311E-13 0.141E-03
   -.466E+02 -.707E-13 0.215E+03   0.594E+02 -.571E-14 -.251E+03   -.126E+02 0.000E+00 0.361E+02   -.878E-05 0.220E-13 -.113E-03
   -.466E+02 -.168E-12 0.554E+03   0.593E+02 -.451E-14 -.590E+03   -.126E+02 0.000E+00 0.361E+02   -.507E-05 -.321E-14 -.199E-03
   -.465E+02 -.485E-13 0.385E+03   0.592E+02 -.103E-13 -.420E+03   -.126E+02 0.000E+00 0.361E+02   0.113E-04 0.167E-13 -.191E-03
   -.460E+02 -.210E-15 0.724E+03   0.588E+02 -.703E-14 -.760E+03   -.125E+02 0.000E+00 0.361E+02   -.710E-05 -.711E-14 -.201E-03
   -.466E+02 0.287E-12 0.554E+03   0.593E+02 -.793E-14 -.590E+03   -.126E+02 0.000E+00 0.361E+02   0.717E-05 0.552E-14 -.224E-03
   -.488E+02 0.539E-14 -.801E+03   0.615E+02 -.980E-14 0.766E+03   -.125E+02 0.000E+00 0.360E+02   0.164E-04 0.212E-13 0.245E-03
   -.972E+02 0.575E-11 -.162E+04   0.110E+03 -.776E-14 0.159E+04   -.119E+02 0.000E+00 0.363E+02   0.628E-05 0.140E-13 0.164E-03
 -----------------------------------------------------------------------------------------------
   0.434E+03 0.559E-11 -.121E+04   0.171E-11 -.955E-13 0.887E-11   -.414E+03 0.000E+00 0.121E+04   -.121E-03 -.622E-13 0.551E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -18.32927      0.00000     52.04051        -0.519925      0.000000      1.085873
     -9.86549      0.00000     28.01013        -0.026265      0.000000      0.107329
     -8.67561      2.37830     30.68017        -0.016548      0.000000      0.100025
     -6.07509      0.00000     29.34515        -0.015768      0.000000      0.102759
     -4.88521      2.37830     32.01519        -0.017959      0.000000      0.107935
    -15.72875      2.37830     50.70549        -0.109074      0.000000      0.421734
     -2.28470      0.00000     30.68017        -0.021646      0.000000      0.119780
     -1.09481      2.37830     33.35021        -0.019475      0.000000      0.110784
    -14.31812      2.37830     46.70042        -0.022584      0.000000      0.125695
    -11.27612      0.00000     32.01519        -0.018696      0.000000      0.106819
    -10.08623      2.37830     34.68523        -0.018285      0.000000      0.106664
     -7.48572      0.00000     33.35021        -0.017704      0.000000      0.105391
     -6.29584      2.37830     36.02025        -0.018354      0.000000      0.107645
     -6.73733      2.37830     49.37047        -0.030535      0.000000      0.114394
    -15.50801      0.00000     44.03038        -0.019463      0.000000      0.110060
     -7.92721      0.00000     46.70042        -0.017534      0.000000      0.101515
     -2.50544      2.37830     37.35528        -0.018775      0.000000      0.108814
    -12.68675      0.00000     36.02025        -0.018739      0.000000      0.108457
    -11.49686      2.37830     38.69030        -0.018505      0.000000      0.108024
     -8.89635      0.00000     37.35528        -0.018344      0.000000      0.107430
     -7.70647      2.37830     40.02532        -0.018404      0.000000      0.107397
    -10.52773      2.37830     48.03545        -0.018744      0.000000      0.112000
    -11.71761      0.00000     45.36540        -0.016592      0.000000      0.105487
     -5.10595      0.00000     38.69030        -0.018613      0.000000      0.108133
     -3.91607      2.37830     41.36034        -0.018864      0.000000      0.108319
     -9.11710      2.37830     44.03038        -0.017901      0.000000      0.105924
    -10.30698      0.00000     41.36034        -0.018195      0.000000      0.107249
    -14.09738      0.00000     40.02532        -0.018716      0.000000      0.108571
    -12.90749      2.37830     42.69536        -0.018624      0.000000      0.109058
     -3.69532      0.00000     34.68523        -0.018850      0.000000      0.109402
     -6.51658      0.00000     42.69536        -0.018554      0.000000      0.106778
    -16.91864      0.00000     48.03545        -0.033358      0.000000      0.131960
      1.72645      2.37830     25.34008        -0.313693      0.000000      0.942663
     -7.26498      2.37830     26.67511        -0.029358      0.000000      0.128682
     -2.06395      2.37830     24.00506        -0.608155      0.000000      1.767146
    -14.53887      0.00000     53.37553        -0.634988      0.000000      2.155742
     -4.66446      0.00000     25.34008        -0.180414      0.000000      0.596548
     -9.33784      0.00000     50.70549        -0.035807      0.000000      0.143923
     -3.47458      2.37830     28.01013        -0.018907      0.000000      0.117202
     -5.32670      2.37830     45.36540        -0.019784      0.000000      0.108008
     -8.45486      0.00000     24.00506        -0.438645      0.000000      1.239080
      0.31582      2.37830     29.34515        -0.023385      0.000000      0.118413
     -5.85435      2.37830     22.67004        -0.733634      0.000000      1.989668
    -11.93836      2.37830     52.04051        -0.071573      0.000000      0.351920
    -13.12824      0.00000     49.37047        -0.023853      0.000000      0.148375
     -0.87407      0.00000     26.67511        -0.183250      0.000000      0.516779
    -10.74847      0.00000     54.71055        -0.918211      0.000000      2.441759
     -8.14796      2.37830     53.37553        -0.555997      0.000000      0.977969
    -12.08052      0.00000     46.39578        -0.040698      0.000000     -0.242297
    -10.66989      0.00000     42.39072        -0.040560      0.000000     -0.249761
    -13.04966      0.00000     37.05063        -0.040316      0.000000     -0.252106
    -11.85977      2.37830     39.72068        -0.040218      0.000000     -0.251629
    -10.89064      2.37830     49.06582        -0.034876      0.000000     -0.255981
     -9.48001      2.37830     45.06076        -0.042177      0.000000     -0.245919
     -1.23698      0.00000     27.70548        -0.018808      0.000000     -0.269898
     -9.25926      0.00000     38.38565        -0.040614      0.000000     -0.250818
     -8.06938      2.37830     41.05570        -0.040942      0.000000     -0.250133
     -2.86835      2.37830     38.38565        -0.040131      0.000000     -0.252140
     -9.70075      0.00000     51.73587        -0.085070      0.000000     -0.136368
     -5.46887      0.00000     39.72068        -0.040520      0.000000     -0.251347
     -4.27898      2.37830     42.39072        -0.040328      0.000000     -0.252820
     -8.51087      2.37830     54.40591         0.090635      0.000000     -0.490922
     -6.21726      2.37830     23.70042        -0.057502      0.000000     -0.171459
    -18.69218      0.00000     53.07089         0.137280      0.000000     -0.537456
    -14.46029      0.00000     41.05570        -0.039778      0.000000     -0.252885
    -13.27040      2.37830     43.72574        -0.038303      0.000000     -0.254621
     -2.42686      2.37830     25.03544        -0.029113      0.000000     -0.209735
    -14.90178      0.00000     54.40591         0.086963      0.000000     -0.603379
     -6.65875      2.37830     37.05063        -0.040415      0.000000     -0.250850
    -11.11138      0.00000     55.74093         0.106071      0.000000     -0.634658
     -0.04709      2.37830     30.37553        -0.040303      0.000000     -0.260283
     -3.83749      2.37830     29.04051        -0.033389      0.000000     -0.249345
    -10.22840      0.00000     29.04051        -0.048859      0.000000     -0.247730
     -9.03852      2.37830     31.71055        -0.043018      0.000000     -0.247579
    -16.09166      2.37830     51.73587         0.077707      0.000000     -0.486137
    -17.28155      0.00000     49.06582        -0.037985      0.000000     -0.268145
     -5.02737      0.00000     26.37046        -0.041789      0.000000     -0.216532
     -6.43800      0.00000     30.37553        -0.040821      0.000000     -0.243137
     -5.24812      2.37830     33.04557        -0.039404      0.000000     -0.250060
    -14.68103      2.37830     47.73080        -0.020202      0.000000     -0.296475
    -13.49115      0.00000     50.40084        -0.052969      0.000000     -0.174971
     -4.05824      0.00000     35.71561        -0.039845      0.000000     -0.251794
    -12.30127      2.37830     53.07089         0.013974      0.000000     -0.346365
     -1.45772      2.37830     34.38059        -0.039857      0.000000     -0.253274
     -7.62789      2.37830     27.70548        -0.050209      0.000000     -0.225002
     -5.68961      2.37830     46.39578        -0.043034      0.000000     -0.253419
     -8.81777      0.00000     25.03544        -0.137990      0.000000     -0.212317
    -11.63903      0.00000     33.04557        -0.041438      0.000000     -0.252695
    -10.44915      2.37830     35.71561        -0.040866      0.000000     -0.251129
     -7.10024      2.37830     50.40084        -0.053188      0.000000     -0.247816
     -8.29012      0.00000     47.73080        -0.049982      0.000000     -0.231316
     -7.84863      0.00000     34.38059        -0.040853      0.000000     -0.249659
     -6.87949      0.00000     43.72574        -0.042102      0.000000     -0.249013
      1.36354      2.37830     26.37046        -0.097647      0.000000     -0.277343
     -2.64761      0.00000     31.71055        -0.037525      0.000000     -0.255066
    -15.87092      0.00000     45.06076        -0.038305      0.000000     -0.257983
     -8.95251      0.00000     49.61144         0.093665      0.000000      0.065434
    -13.93279      2.37830     45.60638         0.053441      0.000000      0.148890
    -12.74290      0.00000     48.27642         0.069487      0.000000      0.082854
    -10.14239      2.37830     46.94140         0.058758      0.000000      0.139343
     -6.35199      2.37830     48.27642         0.072808      0.000000      0.135560
    -17.94393      0.00000     50.94646         0.395185      0.000000     -0.433342
    -15.34342      2.37830     49.61144         0.012034      0.000000      0.200962
    -14.15353      0.00000     52.28148         0.556716      0.000000     -1.478856
    -11.55302      2.37830     50.94646         0.029516      0.000000      0.143932
    -16.53330      0.00000     46.94140         0.066421      0.000000      0.135273
     -4.94136      2.37830     44.27136         0.060332      0.000000      0.144346
     -2.12011      2.37830     36.26123         0.058709      0.000000      0.144171
     -8.73176      2.37830     42.93634         0.059511      0.000000      0.142076
     -8.29027      2.37830     29.58612         0.063919      0.000000      0.137263
    -10.89078      0.00000     30.92114         0.064096      0.000000      0.143899
      0.70115      2.37830     28.25110         0.071880      0.000000      0.151744
     -1.89936      0.00000     29.58612         0.051687      0.000000      0.152592
     -3.08924      2.37830     26.91608         0.044447      0.000000      0.119609
     -5.68976      0.00000     28.25110         0.052730      0.000000      0.135540
     -7.10039      0.00000     32.25617         0.058781      0.000000      0.141172
     -6.87964      2.37830     25.58106         0.082869      0.000000      0.070824
      2.11178      2.37830     24.24604         0.482913      0.000000     -0.808229
     -0.48873      0.00000     25.58106         0.213696      0.000000     -0.355013
     -1.67861      2.37830     22.91102         0.669722      0.000000     -1.682496
     -4.27913      0.00000     24.24604         0.245496      0.000000     -0.473621
     -5.46901      2.37830     21.57600         0.768233      0.000000     -1.901666
     -8.06952      0.00000     22.91102         0.595619      0.000000     -1.142739
     -9.48015      0.00000     26.91608         0.094508      0.000000      0.118469
     -4.49987      2.37830     30.92114         0.054600      0.000000      0.142098
     -3.30999      0.00000     33.59119         0.057370      0.000000      0.144475
     -0.70948      2.37830     32.25617         0.059000      0.000000      0.146220
    -11.33227      0.00000     44.27136         0.058070      0.000000      0.141081
    -12.52216      2.37830     41.60131         0.058135      0.000000      0.143727
    -15.12267      0.00000     42.93634         0.058287      0.000000      0.144776
     -3.53074      2.37830     40.26629         0.058906      0.000000      0.143820
     -6.13125      0.00000     41.60131         0.059539      0.000000      0.143094
     -7.32113      2.37830     38.93127         0.059101      0.000000      0.143074
     -9.92164      0.00000     40.26629         0.058923      0.000000      0.142897
    -11.11153      2.37830     37.59625         0.059160      0.000000      0.143469
    -13.71204      0.00000     38.93127         0.058793      0.000000      0.143812
    -10.36314      0.00000     53.61651         0.780162      0.000000     -1.768610
     -4.72062      0.00000     37.59625         0.058784      0.000000      0.143575
     -5.91050      2.37830     34.92621         0.058358      0.000000      0.143102
     -8.51102      0.00000     36.26123         0.059205      0.000000      0.143073
     -9.70090      2.37830     33.59119         0.060366      0.000000      0.142806
    -12.30141      0.00000     34.92621         0.059537      0.000000      0.144158
     -7.54188      0.00000     45.60638         0.062846      0.000000      0.139330
     -7.76262      2.37830     52.28148         0.412247      0.000000     -0.397485
 -----------------------------------------------------------------------------------
    total drift:                               19.388302      0.000000      6.828400


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -958.57410147 eV

  energy  without entropy=     -958.39076021  energy(sigma->0) =     -958.48243084
 


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


    POTLOK:  cpu time      0.4150: real time      0.4177


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


 writing wavefunctions
     LOOP+:  cpu time  22002.9948: real time  22220.2390
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base      :      30000. kBytes
   nonl-proj :     139942. kBytes
   fftplans  :      57812. kBytes
   grid      :     101240. kBytes
   one-center:         55. kBytes
   wavefun   :     396294. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    22065.900
                            User time (sec):    21456.800
                          System time (sec):      609.101
                         Elapsed time (sec):    22288.363
  
                   Maximum memory used (kb):     1070532.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1571757
                          Major page faults:          166
                 Voluntary context switches:         2525
