 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  18:15:04
 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  0.701-  64 1.09 102 1.16
   2  0.000  0.000  0.375-  73 1.09 124 1.16
   3  0.500  0.167  0.412-  74 1.09 110 1.16
   4  0.000  0.333  0.393-  78 1.09 115 1.16
   5  0.500  0.500  0.430-  79 1.09 125 1.16
   6  0.500  0.167  0.683-  75 1.09 103 1.16
   7  0.000  0.667  0.412-  95 1.09 113 1.16
   8  0.500  0.833  0.448-  84 1.09 127 1.16
   9  0.500  0.167  0.629-  80 1.09  98 1.16
  10  0.000  0.000  0.430-  88 1.09 111 1.16
  11  0.500  0.167  0.466-  89 1.09 141 1.16
  12  0.000  0.333  0.448-  92 1.09 116 1.16
  13  0.500  0.500  0.484-  69 1.09 139 1.16
  14  0.500  0.833  0.665-  90 1.09 101 1.16
  15  0.000  0.000  0.593-  96 1.09 130 1.16
  16  0.000  0.667  0.629-  91 1.09 143 1.16
  17  0.500  0.833  0.502-  58 1.09 108 1.16
  18  0.000  0.000  0.484-  51 1.09 142 1.16
  19  0.500  0.167  0.520-  52 1.09 135 1.16
  20  0.000  0.333  0.502-  56 1.09 140 1.16
  21  0.500  0.500  0.538-  57 1.09 133 1.16
  22  0.500  0.500  0.647-  53 1.09 100 1.16
  23  0.000  0.333  0.611-  49 1.09 128 1.16
  24  0.000  0.667  0.520-  60 1.09 138 1.16
  25  0.500  0.833  0.556-  61 1.09 131 1.16
  26  0.500  0.500  0.593-  54 1.09 109 1.16
  27  0.000  0.333  0.556-  50 1.09 134 1.16
  28  0.000  0.000  0.538-  65 1.09 136 1.16
  29  0.500  0.167  0.574-  66 1.09 129 1.16
  30  0.000  0.667  0.466-  82 1.09 126 1.16
  31  0.000  0.667  0.574-  93 1.09 132 1.16
  32  0.000  0.000  0.647-  76 1.09 106 1.16
  33  0.500  0.833  0.339-  94 1.09 118 1.16
  34  0.500  0.167  0.357-  85 1.09 117 1.16
  35  0.500  0.500  0.321-  67 1.09 120 1.16
  36  0.000  0.333  0.719-  68 1.09 104 1.16
  37  0.000  0.333  0.339-  77 1.09 121 1.16
  38  0.000  0.667  0.683-  59 1.09  97 1.16
  39  0.500  0.500  0.375-  72 1.09 114 1.16
  40  0.500  0.833  0.611-  86 1.09 107 1.16
  41  0.000  0.000  0.321-  87 1.09 123 1.16
  42  0.500  0.833  0.393-  71 1.09 112 1.16
  43  0.500  0.167  0.303-  63 1.09 122 1.16
  44  0.500  0.500  0.701-  83 1.09 105 1.16
  45  0.000  0.333  0.665-  81 1.09  99 1.16
  46  0.000  0.667  0.357-  55 1.09 119 1.16
  47  0.000  0.667  0.737-  70 1.09 137 1.16
  48  0.500  0.833  0.719-  62 1.09 144 1.16
  49  0.000  0.333  0.625-  23 1.09
  50  0.000  0.333  0.570-  27 1.09
  51  0.000  0.000  0.498-  18 1.09
  52  0.500  0.167  0.534-  19 1.09
  53  0.500  0.500  0.661-  22 1.09
  54  0.500  0.500  0.607-  26 1.09
  55  0.000  0.667  0.371-  46 1.09
  56  0.000  0.333  0.516-  20 1.09
  57  0.500  0.500  0.552-  21 1.09
  58  0.500  0.833  0.516-  17 1.09
  59  0.000  0.667  0.697-  38 1.09
  60  0.000  0.667  0.534-  24 1.09
  61  0.500  0.833  0.570-  25 1.09
  62  0.500  0.833  0.733-  48 1.09
  63  0.500  0.167  0.317-  43 1.09
  64  0.000  0.000  0.715-   1 1.09
  65  0.000  0.000  0.552-  28 1.09
  66  0.500  0.167  0.588-  29 1.09
  67  0.500  0.500  0.335-  35 1.09
  68  0.000  0.333  0.733-  36 1.09
  69  0.500  0.500  0.498-  13 1.09
  70  0.000  0.667  0.751-  47 1.09
  71  0.500  0.833  0.407-  42 1.09
  72  0.500  0.500  0.389-  39 1.09
  73  0.000  0.000  0.389-   2 1.09
  74  0.500  0.167  0.426-   3 1.09
  75  0.500  0.167  0.697-   6 1.09
  76  0.000  0.000  0.661-  32 1.09
  77  0.000  0.333  0.353-  37 1.09
  78  0.000  0.333  0.407-   4 1.09
  79  0.500  0.500  0.444-   5 1.09
  80  0.500  0.167  0.643-   9 1.09
  81  0.000  0.333  0.679-  45 1.09
  82  0.000  0.667  0.480-  30 1.09
  83  0.500  0.500  0.715-  44 1.09
  84  0.500  0.833  0.462-   8 1.09
  85  0.500  0.167  0.371-  34 1.09
  86  0.500  0.833  0.625-  40 1.09
  87  0.000  0.000  0.335-  41 1.09
  88  0.000  0.000  0.444-  10 1.09
  89  0.500  0.167  0.480-  11 1.09
  90  0.500  0.833  0.679-  14 1.09
  91  0.000  0.667  0.643-  16 1.09
  92  0.000  0.333  0.462-  12 1.09
  93  0.000  0.667  0.588-  31 1.09
  94  0.500  0.833  0.353-  33 1.09
  95  0.000  0.667  0.426-   7 1.09
  96  0.000  0.000  0.607-  15 1.09
  97  0.000  0.667  0.668-  38 1.16
  98  0.500  0.167  0.614-   9 1.16
  99  0.000  0.333  0.650-  45 1.16
 100  0.500  0.500  0.632-  22 1.16
 101  0.500  0.833  0.650-  14 1.16
 102  0.000  0.000  0.686-   1 1.16
 103  0.500  0.167  0.668-   6 1.16
 104  0.000  0.333  0.704-  36 1.16
 105  0.500  0.500  0.686-  44 1.16
 106  0.000  0.000  0.632-  32 1.16
 107  0.500  0.833  0.596-  40 1.16
 108  0.500  0.833  0.487-  17 1.16
 109  0.500  0.500  0.578-  26 1.16
 110  0.500  0.167  0.397-   3 1.16
 111  0.000  0.000  0.415-  10 1.16
 112  0.500  0.833  0.379-  42 1.16
 113  0.000  0.667  0.397-   7 1.16
 114  0.500  0.500  0.361-  39 1.16
 115  0.000  0.333  0.379-   4 1.16
 116  0.000  0.333  0.433-  12 1.16
 117  0.500  0.167  0.342-  34 1.16
 118  0.500  0.833  0.324-  33 1.16
 119  0.000  0.667  0.342-  46 1.16
 120  0.500  0.500  0.306-  35 1.16
 121  0.000  0.333  0.324-  37 1.16
 122  0.500  0.167  0.288-  43 1.16
 123  0.000  0.000  0.306-  41 1.16
 124  0.000  0.000  0.361-   2 1.16
 125  0.500  0.500  0.415-   5 1.16
 126  0.000  0.667  0.451-  30 1.16
 127  0.500  0.833  0.433-   8 1.16
 128  0.000  0.333  0.596-  23 1.16
 129  0.500  0.167  0.560-  29 1.16
 130  0.000  0.000  0.578-  15 1.16
 131  0.500  0.833  0.542-  25 1.16
 132  0.000  0.667  0.560-  31 1.16
 133  0.500  0.500  0.523-  21 1.16
 134  0.000  0.333  0.542-  27 1.16
 135  0.500  0.167  0.505-  19 1.16
 136  0.000  0.000  0.523-  28 1.16
 137  0.000  0.667  0.722-  47 1.16
 138  0.000  0.667  0.505-  24 1.16
 139  0.500  0.500  0.469-  13 1.16
 140  0.000  0.333  0.487-  20 1.16
 141  0.500  0.167  0.451-  11 1.16
 142  0.000  0.000  0.469-  18 1.16
 143  0.000  0.667  0.614-  16 1.16
 144  0.500  0.833  0.704-  48 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    14.8881828884
 B/A-ratio  =     0.2699207883
 C/A-ratio  =     5.0596298796
 COS(beta)  =    -0.0984775132
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  14.8881828884,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -7.4181825590,  74.9625430280)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    4485.0164

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

  length of vectors
     4.018630062 14.888182888 78.210976191     0.248841019  0.070078000  0.013339996

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

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.049768204  0.014015600  0.013339996

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.013433  0.003997      2.000000
  0.049768  0.013433  0.003997      4.000000
  0.099536  0.013433  0.003997      4.000000
  0.000000  0.026867  0.007995      2.000000
  0.049768  0.026867  0.007995      4.000000
  0.099536  0.026867  0.007995      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    316
   number of dos      NEDOS =    301   number of ions     NIONS =    144
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12841
   dimension x,y,z NGX =    40 NGY =  150 NGZ =  768
   dimension x,y,z NGXF=    80 NGYF=  300 NGZF= 1536
   support grid    NGXF=    80 NGYF=  300 NGZF= 1536
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.75, 16.32 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.50, 32.65 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 36.42191.31*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     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.               =      31.15       210.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.777262  1.468812  8.219765  0.604136
  Thomas-Fermi vector in A             =   1.879912
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
     4.018630062 14.888182888 78.210976191     0.248841019  0.070078000  0.013339996


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3998.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-19.884255219 66.822824228     0.000000000  0.000000000  0.014964947

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01343347  0.00399736       0.080
   0.04976820  0.01343347  0.00399736       0.160
   0.09953641  0.01343347  0.00399736       0.160
   0.00000000  0.02686695  0.00799471       0.080
   0.04976820  0.02686695  0.00799471       0.160
   0.09953641  0.02686695  0.00799471       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.70113517
   0.00000000  0.00000000  0.37538373
   0.50000000  0.16666667  0.41157833
   0.00000000  0.33333333  0.39348103
   0.50000000  0.50000000  0.42967563
   0.50000000  0.16666667  0.68303787
   0.00000000  0.66666667  0.41157833
   0.50000000  0.83333333  0.44777294
   0.50000000  0.16666667  0.62874596
   0.00000000  0.00000000  0.42967563
   0.50000000  0.16666667  0.46587024
   0.00000000  0.33333333  0.44777294
   0.50000000  0.50000000  0.48396754
   0.50000000  0.83333333  0.66494056
   0.00000000  0.00000000  0.59255135
   0.00000000  0.66666667  0.62874596
   0.50000000  0.83333333  0.50206484
   0.00000000  0.00000000  0.48396754
   0.50000000  0.16666667  0.52016215
   0.00000000  0.33333333  0.50206484
   0.50000000  0.50000000  0.53825945
   0.50000000  0.50000000  0.64684326
   0.00000000  0.33333333  0.61064866
   0.00000000  0.66666667  0.52016215
   0.50000000  0.83333333  0.55635675
   0.50000000  0.50000000  0.59255135
   0.00000000  0.33333333  0.55635675
   0.00000000  0.00000000  0.53825945
   0.50000000  0.16666667  0.57445405
   0.00000000  0.66666667  0.46587024
   0.00000000  0.66666667  0.57445405
   0.00000000  0.00000000  0.64684326
   0.50000000  0.83333333  0.33918912
   0.50000000  0.16666667  0.35728642
   0.50000000  0.50000000  0.32109182
   0.00000000  0.33333333  0.71923247
   0.00000000  0.33333333  0.33918912
   0.00000000  0.66666667  0.68303787
   0.50000000  0.50000000  0.37538373
   0.50000000  0.83333333  0.61064866
   0.00000000  0.00000000  0.32109182
   0.50000000  0.83333333  0.39348103
   0.50000000  0.16666667  0.30299452
   0.50000000  0.50000000  0.70113517
   0.00000000  0.33333333  0.66494056
   0.00000000  0.66666667  0.35728642
   0.00000000  0.66666667  0.73732977
   0.50000000  0.83333333  0.71923247
   0.00000000  0.33333333  0.62461627
   0.00000000  0.33333333  0.57032437
   0.00000000  0.00000000  0.49793516
   0.50000000  0.16666667  0.53412976
   0.50000000  0.50000000  0.66081088
   0.50000000  0.50000000  0.60651897
   0.00000000  0.66666667  0.37125404
   0.00000000  0.33333333  0.51603246
   0.50000000  0.50000000  0.55222706
   0.50000000  0.83333333  0.51603246
   0.00000000  0.66666667  0.69700548
   0.00000000  0.66666667  0.53412976
   0.50000000  0.83333333  0.57032437
   0.50000000  0.83333333  0.73320009
   0.50000000  0.16666667  0.31696213
   0.00000000  0.00000000  0.71510278
   0.00000000  0.00000000  0.55222706
   0.50000000  0.16666667  0.58842167
   0.50000000  0.50000000  0.33505944
   0.00000000  0.33333333  0.73320009
   0.50000000  0.50000000  0.49793516
   0.00000000  0.66666667  0.75129739
   0.50000000  0.83333333  0.40744865
   0.50000000  0.50000000  0.38935134
   0.00000000  0.00000000  0.38935134
   0.50000000  0.16666667  0.42554595
   0.50000000  0.16666667  0.69700548
   0.00000000  0.00000000  0.66081088
   0.00000000  0.33333333  0.35315674
   0.00000000  0.33333333  0.40744865
   0.50000000  0.50000000  0.44364325
   0.50000000  0.16666667  0.64271358
   0.00000000  0.33333333  0.67890818
   0.00000000  0.66666667  0.47983785
   0.50000000  0.50000000  0.71510278
   0.50000000  0.83333333  0.46174055
   0.50000000  0.16666667  0.37125404
   0.50000000  0.83333333  0.62461627
   0.00000000  0.00000000  0.33505944
   0.00000000  0.00000000  0.44364325
   0.50000000  0.16666667  0.47983785
   0.50000000  0.83333333  0.67890818
   0.00000000  0.66666667  0.64271358
   0.00000000  0.33333333  0.46174055
   0.00000000  0.66666667  0.58842167
   0.50000000  0.83333333  0.35315674
   0.00000000  0.66666667  0.42554595
   0.00000000  0.00000000  0.60651897
   0.00000000  0.66666667  0.66820718
   0.50000000  0.16666667  0.61391527
   0.00000000  0.33333333  0.65010987
   0.50000000  0.50000000  0.63201257
   0.50000000  0.83333333  0.65010987
   0.00000000  0.00000000  0.68630448
   0.50000000  0.16666667  0.66820718
   0.00000000  0.33333333  0.70440178
   0.50000000  0.50000000  0.68630448
   0.00000000  0.00000000  0.63201257
   0.50000000  0.83333333  0.59581797
   0.50000000  0.83333333  0.48723415
   0.50000000  0.50000000  0.57772066
   0.50000000  0.16666667  0.39674764
   0.00000000  0.00000000  0.41484494
   0.50000000  0.83333333  0.37865034
   0.00000000  0.66666667  0.39674764
   0.50000000  0.50000000  0.36055304
   0.00000000  0.33333333  0.37865034
   0.00000000  0.33333333  0.43294225
   0.50000000  0.16666667  0.34245573
   0.50000000  0.83333333  0.32435843
   0.00000000  0.66666667  0.34245573
   0.50000000  0.50000000  0.30626113
   0.00000000  0.33333333  0.32435843
   0.50000000  0.16666667  0.28816383
   0.00000000  0.00000000  0.30626113
   0.00000000  0.00000000  0.36055304
   0.50000000  0.50000000  0.41484494
   0.00000000  0.66666667  0.45103955
   0.50000000  0.83333333  0.43294225
   0.00000000  0.33333333  0.59581797
   0.50000000  0.16666667  0.55962336
   0.00000000  0.00000000  0.57772066
   0.50000000  0.83333333  0.54152606
   0.00000000  0.66666667  0.55962336
   0.50000000  0.50000000  0.52342876
   0.00000000  0.33333333  0.54152606
   0.50000000  0.16666667  0.50533146
   0.00000000  0.00000000  0.52342876
   0.00000000  0.66666667  0.72249908
   0.00000000  0.66666667  0.50533146
   0.50000000  0.50000000  0.46913685
   0.00000000  0.33333333  0.48723415
   0.50000000  0.16666667  0.45103955
   0.00000000  0.00000000  0.46913685
   0.00000000  0.66666667  0.61391527
   0.50000000  0.83333333  0.70440178
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-15.63977729 52.55887520
   0.00000000 -8.37344660 28.13971880
   2.00931503 -6.69945286 30.85295840
   0.00000000 -3.81440401 29.49633860
   2.00931503 -2.14041027 32.20957820
   2.00931503-12.75472843 51.20225540
   0.00000000  0.74463858 30.85295840
   2.00931503  2.41863232 33.56619800
   2.00931503-11.54367332 47.13239600
   0.00000000 -9.58450172 32.20957820
   2.00931503 -7.91050798 34.92281780
   0.00000000 -5.02545912 33.56619800
   2.00931503 -3.35146539 36.27943760
   2.00931503 -2.42558814 49.84563560
   0.00000000-13.21766706 44.41915640
   0.00000000 -4.09958187 47.13239600
   2.00931503  1.20757721 37.63605740
   0.00000000-10.79555683 36.27943760
   2.00931503 -9.12156309 38.99267720
   0.00000000 -6.23651424 37.63605740
   2.00931503 -4.56252050 40.34929700
   2.00931503 -6.98463073 48.48901580
   0.00000000 -8.65862447 45.77577620
   0.00000000 -1.67747165 38.99267720
   2.00931503 -0.00347791 41.70591680
   2.00931503 -5.77357561 44.41915640
   0.00000000 -7.44756935 41.70591680
   0.00000000-12.00661194 40.34929700
   2.00931503-10.33261821 43.06253660
   0.00000000 -0.46641653 34.92281780
   0.00000000 -2.88852676 43.06253660
   0.00000000-14.42872217 48.48901580
   2.00931503  4.84074255 25.42647920
   2.00931503 -5.48839775 26.78309900
   2.00931503  0.28169996 24.06985940
   0.00000000-11.08073469 53.91549500
   0.00000000 -2.60334890 25.42647920
   0.00000000 -5.31063699 51.20225540
   2.00931503 -0.92935516 28.13971880
   2.00931503 -1.21453302 45.77577620
   0.00000000 -7.16239149 24.06985940
   2.00931503  3.62968743 29.49633860
   2.00931503 -4.27734263 22.71323960
   2.00931503 -8.19568584 52.55887520
   0.00000000 -9.86967958 49.84563560
   0.00000000  1.95569370 26.78309900
   0.00000000 -6.52169210 55.27211480
   2.00931503 -3.63664325 53.91549500
   0.00000000 -8.97019122 46.82282423
   0.00000000 -7.75913610 42.75296483
   0.00000000-11.10712358 37.32648563
   2.00931503 -9.43312984 40.03972523
   2.00931503 -7.29619748 49.53606383
   2.00931503 -6.08514236 45.46620443
   0.00000000  1.64412695 27.83014703
   0.00000000 -6.54808099 38.68310543
   2.00931503 -4.87408725 41.39634503
   2.00931503  0.89601046 38.68310543
   0.00000000 -5.62220374 52.24930343
   0.00000000 -1.98903840 40.03972523
   2.00931503 -0.31504466 42.75296483
   2.00931503 -3.94821000 54.96254303
   2.00931503 -4.58890938 23.76028763
   0.00000000-15.95134404 53.60592323
   0.00000000-12.31817869 41.39634503
   2.00931503-10.64418496 44.10958463
   2.00931503 -0.02986679 25.11690743
   0.00000000-11.39230144 54.96254303
   2.00931503 -3.66303214 37.32648563
   0.00000000 -6.83325885 56.31916283
   2.00931503  3.31812068 30.54338663
   2.00931503 -1.24092191 29.18676683
   0.00000000 -8.68501335 29.18676683
   2.00931503 -7.01101961 31.90000643
   2.00931503-13.06629518 52.24930343
   0.00000000-14.74028892 49.53606383
   0.00000000 -2.91491565 26.47352723
   0.00000000 -4.12597076 30.54338663
   2.00931503 -2.45197702 33.25662623
   2.00931503-11.85524007 48.17944403
   0.00000000-10.18124633 50.89268363
   0.00000000 -0.77798328 35.96986583
   2.00931503 -8.50725259 53.60592323
   2.00931503  2.10706557 34.61324603
   2.00931503 -5.79996450 27.83014703
   2.00931503 -1.52609977 46.82282423
   0.00000000 -7.47395824 25.11690743
   0.00000000 -9.89606847 33.25662623
   2.00931503 -8.22207473 35.96986583
   2.00931503 -2.73715489 50.89268363
   0.00000000 -4.41114863 48.17944403
   0.00000000 -5.33702587 34.61324603
   0.00000000 -3.20009351 44.10958463
   2.00931503  4.52917580 26.47352723
   0.00000000  0.43307183 31.90000643
   0.00000000-13.52923381 45.46620443
   0.00000000 -4.97981820 50.09050917
   2.00931503-11.21285453 46.02064977
   0.00000000 -9.53886079 48.73388937
   2.00931503 -6.65381194 47.37726957
   2.00931503 -2.09476935 48.73388937
   0.00000000-15.30895850 51.44712897
   2.00931503-12.42390964 50.09050917
   0.00000000-10.74991590 52.80374877
   2.00931503 -7.86486705 51.44712897
   0.00000000-14.09790338 47.37726957
   2.00931503 -0.88371423 44.66402997
   2.00931503  1.53839600 36.52431117
   2.00931503 -5.44275682 43.30741017
   2.00931503 -6.36863407 29.74121217
   0.00000000 -9.25368293 31.09783197
   2.00931503  3.96050622 28.38459237
   0.00000000  1.07545737 29.74121217
   2.00931503 -0.59853637 27.02797257
   0.00000000 -3.48358522 28.38459237
   0.00000000 -4.69464033 32.45445177
   2.00931503 -5.15757896 25.67135277
   2.00931503  5.17156134 24.31473297
   0.00000000  2.28651249 25.67135277
   2.00931503  0.61251875 22.95811317
   0.00000000 -2.27253011 24.31473297
   2.00931503 -3.94652384 21.60149337
   0.00000000 -6.83157270 22.95811317
   0.00000000 -8.04262781 27.02797257
   2.00931503 -1.80959148 31.09783197
   0.00000000 -0.13559774 33.81107157
   2.00931503  2.74945111 32.45445177
   0.00000000 -8.32780568 44.66402997
   2.00931503-10.00179941 41.95079037
   0.00000000-12.88684827 43.30741017
   2.00931503  0.32734088 40.59417057
   0.00000000 -2.55770797 41.95079037
   2.00931503 -4.23170171 39.23755077
   0.00000000 -7.11675056 40.59417057
   2.00931503 -8.79074430 37.88093097
   0.00000000-11.67579315 39.23755077
   0.00000000 -6.19087331 54.16036857
   0.00000000 -1.34665286 37.88093097
   2.00931503 -3.02064660 35.16769137
   0.00000000 -5.90569545 36.52431117
   2.00931503 -7.57968919 33.81107157
   0.00000000-10.46473804 35.16769137
   0.00000000 -3.76876308 46.02064977
   2.00931503 -3.30582446 52.80374877
 


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


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

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

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


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


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

   base      :      30000. kBytes
   nonl-proj :     138894. kBytes
   fftplans  :      61849. kBytes
   grid      :     111612. kBytes
   one-center:         55. kBytes
   wavefun   :     393336. kBytes
 
     INWAV:  cpu time     38.9017: real time     39.1504
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 73   NGZ =383
  (NGX  = 80   NGY  =300   NGZ  =***)
  gives a total of 531221 points

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


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


 Maximum index for augmentation-charges           651 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0179: real time      0.0180


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




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


    POTLOK:  cpu time      0.4546: real time      0.4584
    SETDIJ:  cpu time      0.0090: real time      0.0100
     EDDAV:  cpu time     73.4807: real time     74.5237
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      2.3093: real time      2.3327
    MIXING:  cpu time      0.0223: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     76.2785: real time     77.3504

 eigenvalue-minimisations  :  6856
 total energy-change (2. order) : 0.2217434E+03  (-0.2536819E+04)
 number of electron     480.0000005 magnetization 
 augmentation part       11.0648363 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.001443      0.004849 electrons x Angstroem
 Tr[quadrupol]    -10247.634211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.108368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18003E+02    rms(broyden)= 0.18003E+02
  rms(prec ) = 0.18673E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       228.60603691
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697396.25216306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1624.70175813
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.05615493
  eigenvalues    EBANDS =     -5705.43782009
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       221.74336194 eV

  energy without entropy =      221.79951687  energy(sigma->0) =      221.77143941


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




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


    POTLOK:  cpu time      0.4694: real time      0.4731
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     87.0095: real time     87.9426
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.3790: real time      2.4009
    MIXING:  cpu time      0.0218: real time      0.0221
    --------------------------------------------
      LOOP:  cpu time     89.8906: real time     90.8496

 eigenvalue-minimisations  :  8512
 total energy-change (2. order) :-0.1613586E+04  (-0.2117929E+04)
 number of electron     480.0000006 magnetization 
 augmentation part        8.5929158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -2.140204      7.192346 electrons x Angstroem
 Tr[quadrupol]    -10264.318198

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.228353 eV
 added-field ion interaction       -160.754654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11142E+02    rms(broyden)= 0.11142E+02
  rms(prec ) = 0.21252E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7287
  0.7287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.73139835
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697375.78503832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1605.92958130
  PAW double counting   =     41447.73287931   -41534.22921714
  entropy T*S    EENTRO =        -0.24813552
  eigenvalues    EBANDS =     -7157.08057845
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1391.84255664 eV

  energy without entropy =    -1391.59442112  energy(sigma->0) =    -1391.71848888


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




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


    POTLOK:  cpu time      0.4803: real time      0.4835
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     96.5095: real time     97.4831
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      2.3151: real time      2.3354
    MIXING:  cpu time      0.0243: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time     99.3362: real time    100.3336

 eigenvalue-minimisations  :  9464
 total energy-change (2. order) :-0.1614373E+03  (-0.4684891E+04)
 number of electron     480.0000004 magnetization 
 augmentation part        5.6801135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      5.351444    -17.984008 electrons x Angstroem
 Tr[quadrupol]    -10026.137393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -7.679894 eV
 added-field ion interaction        401.956896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10311E+02    rms(broyden)= 0.10311E+02
  rms(prec ) = 0.21412E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5196
  0.7863  0.2528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       622.99140769
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695364.35786885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1589.99269628
  PAW double counting   =     40863.43720849   -40949.84223494
  entropy T*S    EENTRO =        -0.13311258
  eigenvalues    EBANDS =     -9870.47447974
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1553.27982981 eV

  energy without entropy =    -1553.14671723  energy(sigma->0) =    -1553.21327352


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




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


    POTLOK:  cpu time      0.4784: real time      0.4837
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time     77.3287: real time     78.0644
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      2.3247: real time      2.3461
    MIXING:  cpu time      0.0224: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time     80.1653: real time     80.9279

 eigenvalue-minimisations  :  7368
 total energy-change (2. order) : 0.1044087E+04  (-0.3117292E+04)
 number of electron     480.0000005 magnetization 
 augmentation part       12.1238003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -1.272686      4.276977 electrons x Angstroem
 Tr[quadrupol]     -9756.759692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.434366 eV
 added-field ion interaction        -95.593828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67272E+01    rms(broyden)= 0.67271E+01
  rms(prec ) = 0.68596E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4238
  0.6147  0.4455  0.2111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.68621119
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -693698.38615663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1572.12807530
  PAW double counting   =     39886.85998665   -39971.62456849
  entropy T*S    EENTRO =        -0.15196795
  eigenvalues    EBANDS =     -9985.81093636
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -509.19280244 eV

  energy without entropy =     -509.04083449  energy(sigma->0) =     -509.11681847


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




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


    POTLOK:  cpu time      0.4810: real time      0.4841
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     85.0565: real time     85.8555
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      2.3142: real time      2.3357
    MIXING:  cpu time      0.0209: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time     87.8835: real time     88.7073

 eigenvalue-minimisations  :  8312
 total energy-change (2. order) :-0.6240016E+03  (-0.6814998E+03)
 number of electron     480.0000006 magnetization 
 augmentation part       17.8440292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.979173      3.290599 electrons x Angstroem
 Tr[quadrupol]     -9834.707549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257118 eV
 added-field ion interaction        -73.547501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89765E+01    rms(broyden)= 0.89764E+01
  rms(prec ) = 0.95875E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4142
  0.5491  0.4229  0.4229  0.2617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.90978713
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -694399.24009644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1592.54064877
  PAW double counting   =     40832.74828075   -40920.23658940
  entropy T*S    EENTRO =        -0.13296643
  eigenvalues    EBANDS =     -9948.89001252
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1133.19439430 eV

  energy without entropy =    -1133.06142786  energy(sigma->0) =    -1133.12791108


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




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


    POTLOK:  cpu time      0.4912: real time      0.4944
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     76.8070: real time     77.5009
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.4348: real time      2.4589
    MIXING:  cpu time      0.0227: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     79.7628: real time     80.4841

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) : 0.2430092E+02  (-0.4919039E+02)
 number of electron     480.0000005 magnetization 
 augmentation part       17.3485344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -1.356124      4.557376 electrons x Angstroem
 Tr[quadrupol]     -9854.560583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.493187 eV
 added-field ion interaction       -101.860978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80618E+01    rms(broyden)= 0.80618E+01
  rms(prec ) = 0.88140E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3768
  0.4288  0.4288  0.5013  0.3532  0.1720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.36023997
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -694774.58959374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1609.47830063
  PAW double counting   =     40517.55035779   -40607.95464441
  entropy T*S    EENTRO =        -0.36727703
  eigenvalues    EBANDS =     -9534.47741578
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1108.89347872 eV

  energy without entropy =    -1108.52620169  energy(sigma->0) =    -1108.70984020


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




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


    POTLOK:  cpu time      0.4968: real time      0.5004
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     84.0133: real time     84.8017
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      2.3937: real time      2.4158
    MIXING:  cpu time      0.0264: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     86.9374: real time     87.7516

 eigenvalue-minimisations  :  8064
 total energy-change (2. order) : 0.1742046E+02  (-0.5641152E+01)
 number of electron     480.0000005 magnetization 
 augmentation part       17.1287813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -1.565766      5.261896 electrons x Angstroem
 Tr[quadrupol]     -9861.039920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.657456 eV
 added-field ion interaction       -117.607563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71343E+01    rms(broyden)= 0.71343E+01
  rms(prec ) = 0.76889E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4125
  0.5699  0.5699  0.4808  0.4808  0.1868  0.1868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.44938632
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -694906.19922654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1616.05989286
  PAW double counting   =     40398.86099575   -40490.29879037
  entropy T*S    EENTRO =        -0.40966243
  eigenvalues    EBANDS =     -9375.04216797
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.47301853 eV

  energy without entropy =    -1091.06335609  energy(sigma->0) =    -1091.26818731


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




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


    POTLOK:  cpu time      0.4845: real time      0.4877
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     77.6727: real time     78.4171
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.4839: real time      2.5060
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     80.6761: real time     81.4461

 eigenvalue-minimisations  :  7376
 total energy-change (2. order) : 0.1818540E+02  (-0.6323266E+01)
 number of electron     480.0000005 magnetization 
 augmentation part       16.7672193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -1.848290      6.211343 electrons x Angstroem
 Tr[quadrupol]     -9882.277849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.916122 eV
 added-field ion interaction       -138.828467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70110E+01    rms(broyden)= 0.70110E+01
  rms(prec ) = 0.79909E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4493
  0.7643  0.7643  0.5087  0.5087  0.2144  0.2144  0.1703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        88.96981678
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695237.68016592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1629.62030297
  PAW double counting   =     40235.35682786   -40328.79361636
  entropy T*S    EENTRO =        -0.22554321
  eigenvalues    EBANDS =     -9015.64179633
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1073.28762037 eV

  energy without entropy =    -1073.06207716  energy(sigma->0) =    -1073.17484877


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




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


    POTLOK:  cpu time      0.4850: real time      0.4884
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     75.6207: real time     76.3307
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.4323: real time      2.4550
    MIXING:  cpu time      0.0217: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time     78.5691: real time     79.3054

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) : 0.1501009E+02  (-0.5830975E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       16.1087290 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -2.438007      8.193140 electrons x Angstroem
 Tr[quadrupol]     -9901.941867

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.593980 eV
 added-field ion interaction       -183.123191 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66420E+01    rms(broyden)= 0.66419E+01
  rms(prec ) = 0.82983E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4340
  0.8350  0.8350  0.5051  0.5051  0.2528  0.2528  0.1429  0.1429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.99723454
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695591.86462527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1645.07558629
  PAW double counting   =     40023.44110743   -40119.10800400
  entropy T*S    EENTRO =        -0.41210953
  eigenvalues    EBANDS =     -8614.51327836
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1058.27753505 eV

  energy without entropy =    -1057.86542551  energy(sigma->0) =    -1058.07148028


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




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


    POTLOK:  cpu time      0.4871: real time      0.4903
    SETDIJ:  cpu time      0.0087: real time      0.0089
     EDDAV:  cpu time     78.5554: real time     79.2817
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      3.6536: real time      3.6958
    MIXING:  cpu time      0.0210: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     82.7285: real time     83.5006

 eigenvalue-minimisations  :  7456
 total energy-change (2. order) :-0.6973138E+01  (-0.3378329E+01)
 number of electron     480.0000005 magnetization 
 augmentation part       15.8358259 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -2.874932      9.661468 electrons x Angstroem
 Tr[quadrupol]     -9905.677241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -2.216504 eV
 added-field ion interaction       -215.941504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67875E+01    rms(broyden)= 0.67875E+01
  rms(prec ) = 0.93124E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4523
  0.9708  0.9708  0.5794  0.5794  0.2529  0.2529  0.1748  0.1748  0.1143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.55639816
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695698.13228600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1649.98671693
  PAW double counting   =     39938.72074209   -40035.13737188
  entropy T*S    EENTRO =        -0.39495460
  eigenvalues    EBANDS =     -8485.95647159
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1065.25067305 eV

  energy without entropy =    -1064.85571845  energy(sigma->0) =    -1065.05319575


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




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


    POTLOK:  cpu time      0.4819: real time      0.4914
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     78.4364: real time     79.1729
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.4184: real time      2.4409
    MIXING:  cpu time      0.0227: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     81.3667: real time     82.1354

 eigenvalue-minimisations  :  7464
 total energy-change (2. order) :-0.8130348E+02  (-0.3686479E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       15.3281448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -3.913569     13.151899 electrons x Angstroem
 Tr[quadrupol]     -9908.450414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.107326 eV
 added-field ion interaction       -293.955415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80986E+01    rms(broyden)= 0.80985E+01
  rms(prec ) = 0.12913E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4208
  0.9700  0.9700  0.5918  0.5918  0.2675  0.2675  0.1784  0.1508  0.1412  0.0793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -69.34833505
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695842.24793386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1657.91276525
  PAW double counting   =     39787.18957664   -39884.70215375
  entropy T*S    EENTRO =        -0.32290794
  eigenvalues    EBANDS =     -8350.14171552
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1146.55415037 eV

  energy without entropy =    -1146.23124243  energy(sigma->0) =    -1146.39269640


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




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


    POTLOK:  cpu time      0.4849: real time      0.4886
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     79.4117: real time     80.1421
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.5054: real time      2.5287
    MIXING:  cpu time      0.0215: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     82.4316: real time     83.1892

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) :-0.2696638E+02  (-0.9607818E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.7920005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.097946     13.771514 electrons x Angstroem
 Tr[quadrupol]     -9903.907171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.503453 eV
 added-field ion interaction       -307.804291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81916E+01    rms(broyden)= 0.81916E+01
  rms(prec ) = 0.13449E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3915
  0.9638  0.9638  0.6052  0.6052  0.2615  0.2615  0.1712  0.1712  0.1187  0.0922
  0.0922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -83.59333767
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695801.23344619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1656.68845333
  PAW double counting   =     39744.03148674   -39841.41589814
  entropy T*S    EENTRO =        -0.39306246
  eigenvalues    EBANDS =     -8402.71127540
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.52052595 eV

  energy without entropy =    -1173.12746349  energy(sigma->0) =    -1173.32399472


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




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


    POTLOK:  cpu time      0.4810: real time      0.4844
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time     85.3198: real time     86.1166
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.4514: real time      2.4748
    MIXING:  cpu time      0.0239: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     88.2874: real time     89.1112

 eigenvalue-minimisations  :  8280
 total energy-change (2. order) :-0.2202561E+02  (-0.7512017E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.2803805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.114001     13.825470 electrons x Angstroem
 Tr[quadrupol]     -9905.329127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.538810 eV
 added-field ion interaction       -309.010246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83665E+01    rms(broyden)= 0.83665E+01
  rms(prec ) = 0.13995E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3595
  0.9645  0.9645  0.6050  0.6050  0.2615  0.2615  0.1711  0.1711  0.1189  0.0936
  0.0936  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -84.83465025
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695809.20496668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1656.78654833
  PAW double counting   =     39750.02340441   -39847.42209697
  entropy T*S    EENTRO =        -0.41797542
  eigenvalues    EBANDS =     -8415.58295465
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1195.54613738 eV

  energy without entropy =    -1195.12816196  energy(sigma->0) =    -1195.33714967


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




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


    POTLOK:  cpu time      0.5012: real time      0.5045
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     86.0607: real time     87.1600
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      2.4239: real time      2.4532
    MIXING:  cpu time      0.0248: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     89.0198: real time     90.1520

 eigenvalue-minimisations  :  8336
 total energy-change (2. order) :-0.8835193E+02  (-0.5444876E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       13.6742977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.347081     14.608755 electrons x Angstroem
 Tr[quadrupol]     -9909.832270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.067674 eV
 added-field ion interaction       -326.517298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92898E+01    rms(broyden)= 0.92897E+01
  rms(prec ) = 0.16061E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3362
  0.9678  0.9678  0.6042  0.6042  0.2637  0.2637  0.1791  0.1630  0.1197  0.0964
  0.0964  0.0268  0.0181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -102.87056583
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695819.92927496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1655.99630394
  PAW double counting   =     39771.60599121   -39868.90916568
  entropy T*S    EENTRO =        -0.43907063
  eigenvalues    EBANDS =     -8474.45883926
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1283.89806736 eV

  energy without entropy =    -1283.45899673  energy(sigma->0) =    -1283.67853204


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




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


    POTLOK:  cpu time      0.4956: real time      0.4990
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     85.4085: real time     86.1995
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.4162: real time      2.4450
    MIXING:  cpu time      0.0225: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     88.3527: real time     89.1761

 eigenvalue-minimisations  :  8280
 total energy-change (2. order) :-0.1082515E+02  (-0.5088001E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       13.2233119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.345138     14.602227 electrons x Angstroem
 Tr[quadrupol]     -9910.748764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.063145 eV
 added-field ion interaction       -326.371387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95169E+01    rms(broyden)= 0.95168E+01
  rms(prec ) = 0.16656E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3251
  0.9713  0.9713  0.6074  0.6074  0.2637  0.2637  0.0998  0.1759  0.1680  0.1111
  0.1111  0.1178  0.0415  0.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -102.72012708
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695831.74913012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1656.48783527
  PAW double counting   =     39778.58988907   -39875.94272048
  entropy T*S    EENTRO =        -0.34631334
  eigenvalues    EBANDS =     -8474.14920177
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1294.72321461 eV

  energy without entropy =    -1294.37690127  energy(sigma->0) =    -1294.55005794


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




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


    POTLOK:  cpu time      0.4819: real time      0.4852
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     88.3851: real time     89.2065
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.4355: real time      2.4570
    MIXING:  cpu time      0.0230: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     91.3363: real time     92.1827

 eigenvalue-minimisations  :  8616
 total energy-change (2. order) : 0.2448874E+02  (-0.2593014E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       12.9804641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.280876     14.386268 electrons x Angstroem
 Tr[quadrupol]     -9909.182446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.914491 eV
 added-field ion interaction       -321.544531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92736E+01    rms(broyden)= 0.92736E+01
  rms(prec ) = 0.16320E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3118
  0.9808  0.9808  0.6096  0.6096  0.2641  0.2641  0.1193  0.1733  0.1733  0.1134
  0.1134  0.1170  0.0643  0.0643  0.0300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -97.74461617
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695829.40830900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1656.77833262
  PAW double counting   =     39774.79958020   -39872.18177641
  entropy T*S    EENTRO =        -0.35415232
  eigenvalues    EBANDS =     -8457.23008422
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1270.23447146 eV

  energy without entropy =    -1269.88031914  energy(sigma->0) =    -1270.05739530


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




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


    POTLOK:  cpu time      0.4830: real time      0.4868
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     91.6990: real time     92.6811
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.4717: real time      2.4943
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     94.6866: real time     95.6952

 eigenvalue-minimisations  :  8960
 total energy-change (2. order) : 0.2872172E+02  (-0.8744476E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       13.0591308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.216405     14.169607 electrons x Angstroem
 Tr[quadrupol]     -9907.400424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.767578 eV
 added-field ion interaction       -316.701981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90370E+01    rms(broyden)= 0.90370E+01
  rms(prec ) = 0.15800E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2929
  0.9804  0.9804  0.6097  0.6097  0.2641  0.2641  0.1187  0.1733  0.1733  0.1137
  0.1137  0.1172  0.0658  0.0658  0.0306  0.0052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -92.75515326
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695828.79646203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1657.07595936
  PAW double counting   =     39770.43146880   -39867.83814892
  entropy T*S    EENTRO =        -0.33608390
  eigenvalues    EBANDS =     -8434.40088416
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1241.51275025 eV

  energy without entropy =    -1241.17666636  energy(sigma->0) =    -1241.34470831


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




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


    POTLOK:  cpu time      0.4782: real time      0.4813
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time     86.3436: real time     87.1539
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.4713: real time      2.4945
    MIXING:  cpu time      0.0242: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     89.3296: real time     90.1665

 eigenvalue-minimisations  :  8464
 total energy-change (2. order) :-0.9919259E+00  (-0.9537680E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       13.0299370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.218385     14.176260 electrons x Angstroem
 Tr[quadrupol]     -9907.419021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.772056 eV
 added-field ion interaction       -316.850685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90470E+01    rms(broyden)= 0.90470E+01
  rms(prec ) = 0.15834E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2817
  0.9820  0.9820  0.6092  0.6092  0.2639  0.2639  0.1248  0.1731  0.1731  0.1189
  0.1189  0.1172  0.0670  0.0670  0.0432  0.0432  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -92.90833604
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695828.43148622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1657.05747395
  PAW double counting   =     39770.32025043   -39867.72517868
  entropy T*S    EENTRO =        -0.33400067
  eigenvalues    EBANDS =     -8435.58995277
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1242.50467616 eV

  energy without entropy =    -1242.17067548  energy(sigma->0) =    -1242.33767582


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




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


    POTLOK:  cpu time      0.4779: real time      0.4811
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     80.8611: real time     81.6285
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.4660: real time      2.4888
    MIXING:  cpu time      0.0241: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     83.8378: real time     84.6315

 eigenvalue-minimisations  :  7760
 total energy-change (2. order) :-0.1362402E+03  (-0.3432123E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       12.3525346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.507355     15.147370 electrons x Angstroem
 Tr[quadrupol]     -9915.931032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.448246 eV
 added-field ion interaction       -338.555762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10254E+02    rms(broyden)= 0.10254E+02
  rms(prec ) = 0.18611E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2862
  0.9750  0.9750  0.6201  0.6201  0.2608  0.2608  0.1694  0.1568  0.1568  0.1717
  0.1717  0.0957  0.0957  0.1246  0.0971  0.0971  0.0701  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -115.28960155
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695871.73137842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.62849513
  PAW double counting   =     39802.99232833   -39900.55375447
  entropy T*S    EENTRO =        -0.26459700
  eigenvalues    EBANDS =     -8507.63293948
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1378.74489362 eV

  energy without entropy =    -1378.48029662  energy(sigma->0) =    -1378.61259512


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




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


    POTLOK:  cpu time      0.4762: real time      0.4796
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     87.1301: real time     87.9654
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.4389: real time      2.4609
    MIXING:  cpu time      0.0241: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     90.0776: real time     90.9385

 eigenvalue-minimisations  :  8620
 total energy-change (2. order) : 0.5107749E+02  (-0.1423302E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       12.4183942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.398022     14.779949 electrons x Angstroem
 Tr[quadrupol]     -9911.079891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.187141 eV
 added-field ion interaction       -330.343614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97384E+01    rms(broyden)= 0.97384E+01
  rms(prec ) = 0.17494E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2796
  0.9751  0.9751  0.6220  0.6220  0.1849  0.2603  0.2603  0.1758  0.1758  0.1071
  0.1071  0.1774  0.1706  0.1144  0.1086  0.1086  0.0674  0.0674  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -106.81634990
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695837.47567503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.20314789
  PAW double counting   =     39794.64245592   -39892.15672318
  entropy T*S    EENTRO =        -0.22633416
  eigenvalues    EBANDS =     -8498.94447840
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1327.66740300 eV

  energy without entropy =    -1327.44106884  energy(sigma->0) =    -1327.55423592


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




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


    POTLOK:  cpu time      0.4714: real time      0.4747
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time     91.5476: real time     92.4286
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.4536: real time      2.4747
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     94.5104: real time     95.4161

 eigenvalue-minimisations  :  8932
 total energy-change (2. order) : 0.1602003E+02  (-0.2840277E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       12.4916540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.360381     14.653451 electrons x Angstroem
 Tr[quadrupol]     -9909.534708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.098730 eV
 added-field ion interaction       -327.516286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95651E+01    rms(broyden)= 0.95651E+01
  rms(prec ) = 0.17101E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2817
  0.9730  0.9730  0.6211  0.6211  0.2112  0.2523  0.2523  0.2645  0.2645  0.1938
  0.1068  0.1068  0.1592  0.1202  0.1202  0.1182  0.0846  0.0846  0.0731  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -103.90061076
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695833.52753999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.23879285
  PAW double counting   =     39798.71319234   -39896.21467527
  entropy T*S    EENTRO =        -0.28785584
  eigenvalues    EBANDS =     -8489.77523309
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1311.64737592 eV

  energy without entropy =    -1311.35952008  energy(sigma->0) =    -1311.50344800


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




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


    POTLOK:  cpu time      0.4739: real time      0.4773
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time     88.3800: real time     89.2186
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.4515: real time      2.4748
    MIXING:  cpu time      0.0236: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     91.3412: real time     92.2066

 eigenvalue-minimisations  :  8764
 total energy-change (2. order) : 0.3923892E+02  (-0.6686583E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       12.5737498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.258874     14.312328 electrons x Angstroem
 Tr[quadrupol]     -9906.742851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.864103 eV
 added-field ion interaction       -319.891907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92472E+01    rms(broyden)= 0.92472E+01
  rms(prec ) = 0.16408E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2715
  0.9735  0.9735  0.6207  0.6207  0.2159  0.2648  0.2648  0.2642  0.2642  0.1908
  0.1061  0.1061  0.1619  0.1185  0.1185  0.1183  0.0871  0.0871  0.0716  0.0332
  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -96.04160453
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695829.49049955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.65641368
  PAW double counting   =     39807.66975374   -39905.18837056
  entropy T*S    EENTRO =        -0.22439171
  eigenvalues    EBANDS =     -8462.89631063
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1272.40845571 eV

  energy without entropy =    -1272.18406401  energy(sigma->0) =    -1272.29625986


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




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


    POTLOK:  cpu time      0.4767: real time      0.4801
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     87.5309: real time     88.3618
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4477: real time      2.4696
    MIXING:  cpu time      0.0251: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time     90.4889: real time     91.3453

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) :-0.9756809E+01  (-0.6294796E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       12.5175302 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.277532     14.375029 electrons x Angstroem
 Tr[quadrupol]     -9907.109667

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.906815 eV
 added-field ion interaction       -321.293334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93133E+01    rms(broyden)= 0.93133E+01
  rms(prec ) = 0.16571E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2659
  0.9746  0.9746  0.6199  0.6199  0.2699  0.2699  0.2636  0.2636  0.2074  0.1915
  0.1048  0.1048  0.0985  0.1637  0.1250  0.1250  0.1162  0.0903  0.0903  0.0719
  0.0719  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -97.48574302
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695831.91077459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.81259430
  PAW double counting   =     39814.73675447   -39912.25712952
  entropy T*S    EENTRO =        -0.23655036
  eigenvalues    EBANDS =     -8468.93097014
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1282.16526501 eV

  energy without entropy =    -1281.92871465  energy(sigma->0) =    -1282.04698983


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




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


    POTLOK:  cpu time      0.4730: real time      0.4773
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     96.9170: real time     97.8484
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.4480: real time      2.4715
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     99.8714: real time    100.8308

 eigenvalue-minimisations  :  9648
 total energy-change (2. order) : 0.2859332E+01  (-0.3430328E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       12.5286979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.270809     14.352437 electrons x Angstroem
 Tr[quadrupol]     -9907.061337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.891404 eV
 added-field ion interaction       -320.788376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93036E+01    rms(broyden)= 0.93036E+01
  rms(prec ) = 0.16539E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2648
  0.9768  0.9768  0.6208  0.6208  0.2843  0.2843  0.2050  0.2050  0.2630  0.2630
  0.1891  0.1039  0.1039  0.1648  0.1220  0.1220  0.1164  0.1035  0.1035  0.0780
  0.0780  0.0733  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -96.96537396
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695832.34004161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.83500171
  PAW double counting   =     39814.42969676   -39911.95427723
  entropy T*S    EENTRO =        -0.21597631
  eigenvalues    EBANDS =     -8466.20151668
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1279.30593346 eV

  energy without entropy =    -1279.08995716  energy(sigma->0) =    -1279.19794531


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




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


    POTLOK:  cpu time      0.4754: real time      0.4787
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     86.4900: real time     87.3151
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.4307: real time      2.4528
    MIXING:  cpu time      0.0249: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time     89.4282: real time     90.2791

 eigenvalue-minimisations  :  8480
 total energy-change (2. order) : 0.3118203E+01  (-0.2720008E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       12.5544058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.264168     14.330119 electrons x Angstroem
 Tr[quadrupol]     -9907.045516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.876203 eV
 added-field ion interaction       -320.289555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93276E+01    rms(broyden)= 0.93276E+01
  rms(prec ) = 0.16597E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2697
  0.9802  0.9802  0.6200  0.6200  0.2665  0.2665  0.3123  0.3123  0.2646  0.2646
  0.1926  0.1033  0.1033  0.1410  0.1410  0.1609  0.1279  0.1279  0.1185  0.0879
  0.0879  0.0820  0.0774  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -96.45135254
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695832.90651431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.89536230
  PAW double counting   =     39818.01369627   -39915.54559806
  entropy T*S    EENTRO =        -0.27299939
  eigenvalues    EBANDS =     -8463.02687904
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1276.18773093 eV

  energy without entropy =    -1275.91473154  energy(sigma->0) =    -1276.05123124


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




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


    POTLOK:  cpu time      0.4748: real time      0.4780
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     79.5315: real time     80.2803
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      2.4508: real time      2.4806
    MIXING:  cpu time      0.0254: real time      0.0258
    --------------------------------------------
      LOOP:  cpu time     82.4912: real time     83.2734

 eigenvalue-minimisations  :  7612
 total energy-change (2. order) :-0.6884417E+01  (-0.4257310E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       12.5052890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.282571     14.391966 electrons x Angstroem
 Tr[quadrupol]     -9907.513681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.918384 eV
 added-field ion interaction       -321.671885 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94115E+01    rms(broyden)= 0.94115E+01
  rms(prec ) = 0.16770E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2654
  0.9806  0.9806  0.6202  0.6202  0.3180  0.3198  0.3198  0.2601  0.2643  0.2643
  0.1903  0.1032  0.1032  0.1454  0.1454  0.1637  0.1285  0.1285  0.1173  0.0958
  0.0958  0.0816  0.0816  0.0742  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -97.87586329
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695834.36992423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.90301349
  PAW double counting   =     39819.80514191   -39917.34150818
  entropy T*S    EENTRO =        -0.25243573
  eigenvalues    EBANDS =     -8467.04712543
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1283.07214762 eV

  energy without entropy =    -1282.81971189  energy(sigma->0) =    -1282.94592975


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




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


    POTLOK:  cpu time      0.4795: real time      0.4829
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     75.7414: real time     76.4553
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.8885: real time      4.1848
    MIXING:  cpu time      0.0252: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     80.1410: real time     81.1548

 eigenvalue-minimisations  :  7072
 total energy-change (2. order) :-0.7434602E+02  (-0.1991722E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       12.1255517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.469313     15.019528 electrons x Angstroem
 Tr[quadrupol]     -9910.860788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.356669 eV
 added-field ion interaction       -335.698394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98396E+01    rms(broyden)= 0.98396E+01
  rms(prec ) = 0.17906E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2828
  0.9743  0.9743  0.6244  0.6244  0.4924  0.3866  0.3866  0.2439  0.2632  0.2632
  0.2165  0.2165  0.1032  0.1032  0.1928  0.1638  0.1638  0.1525  0.1525  0.1511
  0.1218  0.0872  0.0872  0.0984  0.0754  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -112.34065680
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695822.01030185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.30277070
  PAW double counting   =     39800.13714733   -39897.63979084
  entropy T*S    EENTRO =        -0.25925656
  eigenvalues    EBANDS =     -8538.71463783
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1357.41817200 eV

  energy without entropy =    -1357.15891544  energy(sigma->0) =    -1357.28854372


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




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


    POTLOK:  cpu time      0.4711: real time      0.4745
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     83.8227: real time     84.5958
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.4476: real time      2.4704
    MIXING:  cpu time      0.0262: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     86.7762: real time     87.5759

 eigenvalue-minimisations  :  8228
 total energy-change (2. order) : 0.2390535E+02  (-0.4888052E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       12.3412117 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.416862     14.843262 electrons x Angstroem
 Tr[quadrupol]     -9908.318652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.231677 eV
 added-field ion interaction       -331.758704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96450E+01    rms(broyden)= 0.96450E+01
  rms(prec ) = 0.17366E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2716
  0.9748  0.9748  0.6246  0.6246  0.4761  0.3799  0.3799  0.2443  0.2633  0.2633
  0.2120  0.2120  0.1032  0.1032  0.1921  0.1618  0.1618  0.1529  0.1529  0.1515
  0.1217  0.0872  0.0872  0.0985  0.0754  0.0332  0.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -108.27597557
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695806.20952634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1657.94999144
  PAW double counting   =     39797.51737912   -39894.96212234
  entropy T*S    EENTRO =        -0.25628251
  eigenvalues    EBANDS =     -8534.38283737
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1333.51281973 eV

  energy without entropy =    -1333.25653722  energy(sigma->0) =    -1333.38467847


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




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


    POTLOK:  cpu time      0.4757: real time      0.4790
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     77.4771: real time     78.1798
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.4473: real time      2.4698
    MIXING:  cpu time      0.0255: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time     80.4317: real time     81.1604

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) :-0.1993368E+03  (-0.4947927E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       10.9424617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.808643     16.159877 electrons x Angstroem
 Tr[quadrupol]     -9916.482016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -6.200952 eV
 added-field ion interaction       -361.186112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10780E+02    rms(broyden)= 0.10780E+02
  rms(prec ) = 0.20917E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2783
  0.9988  0.9988  0.4976  0.6217  0.6217  0.4048  0.4048  0.2430  0.2510  0.2510
  0.2715  0.2715  0.1032  0.1032  0.1562  0.1562  0.1979  0.1456  0.1456  0.1477
  0.1477  0.1476  0.1227  0.0871  0.0871  0.0989  0.0754  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -138.67265819
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695818.81103581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1658.19674216
  PAW double counting   =     39798.52830153   -39895.99894586
  entropy T*S    EENTRO =        -0.27776632
  eigenvalues    EBANDS =     -8690.92083051
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1532.84963916 eV

  energy without entropy =    -1532.57187284  energy(sigma->0) =    -1532.71075600


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




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


    POTLOK:  cpu time      0.4777: real time      0.4808
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     88.4531: real time     89.2711
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4038: real time      2.4260
    MIXING:  cpu time      0.0271: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     91.3678: real time     92.2115

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) :-0.8508406E+01  (-0.1436137E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       10.6086082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.768629     16.025407 electrons x Angstroem
 Tr[quadrupol]     -9925.246371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -6.098181 eV
 added-field ion interaction       -358.180590 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11124E+02    rms(broyden)= 0.11124E+02
  rms(prec ) = 0.21711E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2838
  0.9873  0.9873  0.5621  0.6299  0.6299  0.4516  0.4516  0.2424  0.2905  0.2905
  0.2676  0.2676  0.1837  0.1837  0.1032  0.1032  0.1948  0.1750  0.1750  0.1527
  0.1527  0.1476  0.1228  0.0873  0.0873  0.0971  0.0971  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -135.56436548
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695948.25410985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1661.82545534
  PAW double counting   =     39875.97259593   -39973.82444538
  entropy T*S    EENTRO =        -0.30473791
  eigenvalues    EBANDS =     -8576.31499205
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1541.35804555 eV

  energy without entropy =    -1541.05330764  energy(sigma->0) =    -1541.20567660


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




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


    POTLOK:  cpu time      0.4793: real time      0.4828
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     86.7889: real time     87.7989
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4322: real time      2.4551
    MIXING:  cpu time      0.0275: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     89.7338: real time     90.7768

 eigenvalue-minimisations  :  8436
 total energy-change (2. order) : 0.1317682E+03  (-0.2368283E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       11.2377507 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.538481     15.251974 electrons x Angstroem
 Tr[quadrupol]     -9920.524354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.523754 eV
 added-field ion interaction       -340.893757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10460E+02    rms(broyden)= 0.10460E+02
  rms(prec ) = 0.19945E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2895
  0.9971  0.9971  0.6091  0.6324  0.6324  0.5323  0.5323  0.2422  0.3148  0.3148
  0.2674  0.2674  0.2035  0.2035  0.1032  0.1032  0.1925  0.1925  0.1952  0.1503
  0.1503  0.1438  0.1259  0.0871  0.0871  0.1009  0.1009  0.0978  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -117.70310602
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695938.60479643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1661.70191490
  PAW double counting   =     39874.64876451   -39972.48608631
  entropy T*S    EENTRO =        -0.34566641
  eigenvalues    EBANDS =     -8471.90743355
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1409.58985546 eV

  energy without entropy =    -1409.24418906  energy(sigma->0) =    -1409.41702226


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




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


    POTLOK:  cpu time      0.4750: real time      0.4788
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time     82.0860: real time     82.8510
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.4394: real time      2.4621
    MIXING:  cpu time      0.0263: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     85.0363: real time     85.8285

 eigenvalue-minimisations  :  7848
 total energy-change (2. order) : 0.9285831E+02  (-0.2025573E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       11.7429188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.317167     14.508227 electrons x Angstroem
 Tr[quadrupol]     -9921.572551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.998169 eV
 added-field ion interaction       -324.270426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96081E+01    rms(broyden)= 0.96081E+01
  rms(prec ) = 0.17956E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2953
  1.0330  1.0330  0.6570  0.5951  0.5951  0.6303  0.6303  0.2421  0.3451  0.3451
  0.2528  0.2528  0.2187  0.2187  0.1032  0.1032  0.1956  0.1956  0.1861  0.1618
  0.1400  0.1400  0.1355  0.1355  0.0872  0.0872  0.1132  0.1104  0.1005  0.0753
  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -100.55418966
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -695992.93553556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.40731781
  PAW double counting   =     39932.24028482   -40030.17245571
  entropy T*S    EENTRO =        -0.40997659
  eigenvalues    EBANDS =     -8343.41354759
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1316.73154864 eV

  energy without entropy =    -1316.32157205  energy(sigma->0) =    -1316.52656034


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




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


    POTLOK:  cpu time      0.4731: real time      0.4762
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     76.6865: real time     77.3971
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.4216: real time      2.4519
    MIXING:  cpu time      0.0278: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time     79.6186: real time     80.3629

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) :-0.8188867E+02  (-0.3710478E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       10.8912207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.394343     14.767583 electrons x Angstroem
 Tr[quadrupol]     -9938.980519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.178465 eV
 added-field ion interaction       -330.067228 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10500E+02    rms(broyden)= 0.10500E+02
  rms(prec ) = 0.20209E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2916
  1.0325  1.0325  0.6724  0.6153  0.6153  0.6304  0.6304  0.3595  0.3595  0.2421
  0.2257  0.2257  0.2544  0.2544  0.1032  0.1032  0.1821  0.1821  0.1870  0.1398
  0.1398  0.1523  0.1523  0.1559  0.1208  0.0332  0.0872  0.0872  0.0974  0.0910
  0.0910  0.0753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -106.53128751
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696161.32987264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1668.45689416
  PAW double counting   =     40041.72962902   -40140.06408863
  entropy T*S    EENTRO =        -0.39234936
  eigenvalues    EBANDS =     -8255.59569306
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1398.62021417 eV

  energy without entropy =    -1398.22786481  energy(sigma->0) =    -1398.42403949


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




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


    POTLOK:  cpu time      0.4754: real time      0.4786
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     93.7969: real time     94.6789
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.4274: real time      2.4497
    MIXING:  cpu time      0.0264: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     96.7322: real time     97.6401

 eigenvalue-minimisations  :  9176
 total energy-change (2. order) :-0.8755552E+01  (-0.2970320E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       10.7910292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.382120     14.726506 electrons x Angstroem
 Tr[quadrupol]     -9942.615630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.149697 eV
 added-field ion interaction       -329.149127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10560E+02    rms(broyden)= 0.10560E+02
  rms(prec ) = 0.20352E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2883
  1.0358  1.0358  0.6606  0.5993  0.5993  0.6300  0.6300  0.2421  0.3559  0.3559
  0.1491  0.2284  0.2284  0.2523  0.2523  0.1032  0.1032  0.1940  0.1940  0.1874
  0.1442  0.1442  0.1608  0.1608  0.1493  0.1254  0.0872  0.0872  0.1052  0.1052
  0.0991  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -105.58441841
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696189.81572519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1669.24715756
  PAW double counting   =     40071.81234503   -40170.16777349
  entropy T*S    EENTRO =        -0.39579577
  eigenvalues    EBANDS =     -8237.57811001
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1407.37576643 eV

  energy without entropy =    -1406.97997066  energy(sigma->0) =    -1407.17786854


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




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


    POTLOK:  cpu time      0.4761: real time      0.4793
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     89.6842: real time     90.5223
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4623: real time      2.4832
    MIXING:  cpu time      0.0289: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time     92.6575: real time     93.5199

 eigenvalue-minimisations  :  8792
 total energy-change (2. order) :-0.1321608E+02  (-0.9321676E-01)
 number of electron     480.0000003 magnetization 
 augmentation part       10.8721781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.380900     14.722407 electrons x Angstroem
 Tr[quadrupol]     -9944.771986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.146830 eV
 added-field ion interaction       -329.057502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10725E+02    rms(broyden)= 0.10725E+02
  rms(prec ) = 0.20613E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2920
  1.0319  1.0319  0.6843  0.6114  0.6114  0.6292  0.6292  0.2421  0.3472  0.3472
  0.2506  0.2506  0.2466  0.2466  0.2154  0.2154  0.2189  0.2189  0.1032  0.1032
  0.1855  0.1715  0.1715  0.1451  0.1451  0.1343  0.1343  0.1107  0.1107  0.0872
  0.0872  0.0993  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -105.48992631
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696200.57108659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1669.31319658
  PAW double counting   =     40097.43727077   -40195.75006696
  entropy T*S    EENTRO =        -0.37774394
  eigenvalues    EBANDS =     -8240.26004558
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1420.59184818 eV

  energy without entropy =    -1420.21410424  energy(sigma->0) =    -1420.40297621


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




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


    POTLOK:  cpu time      0.4727: real time      0.4761
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time     84.8512: real time     85.6537
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4191: real time      2.4413
    MIXING:  cpu time      0.0288: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time     87.7809: real time     88.6092

 eigenvalue-minimisations  :  8328
 total energy-change (2. order) :-0.1039017E+02  (-0.6791544E-01)
 number of electron     480.0000003 magnetization 
 augmentation part       10.8267896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.418141     14.847559 electrons x Angstroem
 Tr[quadrupol]     -9943.708617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.234707 eV
 added-field ion interaction       -331.854765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10787E+02    rms(broyden)= 0.10787E+02
  rms(prec ) = 0.20779E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3011
  1.0240  1.0240  0.7203  0.6795  0.6795  0.6283  0.6283  0.4202  0.4202  0.2421
  0.3205  0.3205  0.2494  0.2494  0.2487  0.2487  0.2042  0.2042  0.1032  0.1032
  0.1901  0.1756  0.1756  0.1459  0.1459  0.1421  0.0872  0.0872  0.1118  0.1118
  0.1234  0.1150  0.0995  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -108.37506638
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696187.47328379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1669.01680029
  PAW double counting   =     40077.52314034   -40175.82389499
  entropy T*S    EENTRO =        -0.38206795
  eigenvalues    EBANDS =     -8260.57419914
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1430.98201777 eV

  energy without entropy =    -1430.59994982  energy(sigma->0) =    -1430.79098379


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




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


    POTLOK:  cpu time      0.4728: real time      0.4761
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     76.6403: real time     77.3635
       DOS:  cpu time      0.9062: real time      0.9118
    CHARGE:  cpu time      2.5897: real time      2.6358
    MIXING:  cpu time      0.0296: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time     80.6441: real time     81.4225

 eigenvalue-minimisations  :  7256
 total energy-change (2. order) :-0.4063316E+02  (-0.4754568E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       10.5450881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.520095     15.190184 electrons x Angstroem
 Tr[quadrupol]     -9942.432099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.479088 eV
 added-field ion interaction       -339.512704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10968E+02    rms(broyden)= 0.10968E+02
  rms(prec ) = 0.21355E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2949
  1.0259  1.0259  0.7043  0.6599  0.6599  0.6284  0.6284  0.3906  0.3906  0.2421
  0.3121  0.3121  0.1756  0.2570  0.2570  0.2482  0.2482  0.2029  0.2029  0.1032
  0.1032  0.1936  0.1774  0.1774  0.1459  0.1459  0.1433  0.1233  0.1233  0.1131
  0.1131  0.0872  0.0872  0.0994  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -116.27738713
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696163.79028411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1668.47372964
  PAW double counting   =     40044.02184613   -40142.30134947
  entropy T*S    EENTRO =        -0.31601298
  eigenvalues    EBANDS =     -8316.53227100
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1471.61517506 eV

  energy without entropy =    -1471.29916208  energy(sigma->0) =    -1471.45716857


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




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


    POTLOK:  cpu time      0.4754: real time      0.4790
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     87.4456: real time     88.3030
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4045: real time      2.4267
    MIXING:  cpu time      0.0300: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time     90.3631: real time     91.2465

 eigenvalue-minimisations  :  8524
 total energy-change (2. order) :-0.1629936E+02  (-0.6059528E-01)
 number of electron     480.0000003 magnetization 
 augmentation part       10.4443672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.541267     15.261336 electrons x Angstroem
 Tr[quadrupol]     -9943.495226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.530537 eV
 added-field ion interaction       -341.102991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10988E+02    rms(broyden)= 0.10988E+02
  rms(prec ) = 0.21479E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2892
  1.0261  1.0261  0.7017  0.6596  0.6596  0.6282  0.6282  0.3944  0.3944  0.2421
  0.3112  0.3112  0.2238  0.2576  0.2576  0.2485  0.2485  0.2027  0.2027  0.1032
  0.1032  0.1936  0.1771  0.1771  0.1459  0.1459  0.1443  0.1227  0.1227  0.1131
  0.1131  0.0872  0.0872  0.0994  0.0753  0.0332  0.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -117.91912203
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696167.71501386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1668.51037647
  PAW double counting   =     40048.96323584   -40147.24399469
  entropy T*S    EENTRO =        -0.32239163
  eigenvalues    EBANDS =     -8327.29418010
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1487.91453616 eV

  energy without entropy =    -1487.59214453  energy(sigma->0) =    -1487.75334034


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




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


    POTLOK:  cpu time      0.4785: real time      0.4822
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     76.0843: real time     76.8005
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4122: real time      2.4338
    MIXING:  cpu time      0.0301: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time     79.0113: real time     79.7530

 eigenvalue-minimisations  :  7208
 total energy-change (2. order) :-0.4987538E+02  (-0.4634480E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       10.1605407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.615861     15.512014 electrons x Angstroem
 Tr[quadrupol]     -9945.250585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.713715 eV
 added-field ion interaction       -346.705857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11144E+02    rms(broyden)= 0.11144E+02
  rms(prec ) = 0.21993E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2972
  1.0272  1.0272  0.7098  0.6206  0.6206  0.6277  0.6277  0.4133  0.4133  0.3773
  0.3773  0.2421  0.2898  0.2898  0.2638  0.2638  0.2513  0.2513  0.2002  0.2002
  0.1032  0.1032  0.1941  0.1812  0.1812  0.1461  0.1461  0.1524  0.1268  0.1268
  0.1287  0.1144  0.1144  0.0872  0.0872  0.0994  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -123.70516647
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696174.25373589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1668.96610541
  PAW double counting   =     40051.89478305   -40150.19382223
  entropy T*S    EENTRO =        -0.38716840
  eigenvalues    EBANDS =     -8365.21746865
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1537.78991934 eV

  energy without entropy =    -1537.40275094  energy(sigma->0) =    -1537.59633514


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




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


    POTLOK:  cpu time      0.4748: real time      0.4784
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     88.3375: real time     89.1598
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.4169: real time      2.4394
    MIXING:  cpu time      0.0317: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     91.2672: real time     92.1158

 eigenvalue-minimisations  :  8676
 total energy-change (2. order) : 0.4339197E+01  (-0.2122916E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       10.2137397 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.627137     15.549908 electrons x Angstroem
 Tr[quadrupol]     -9942.837559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.741665 eV
 added-field ion interaction       -347.552812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11040E+02    rms(broyden)= 0.11040E+02
  rms(prec ) = 0.21728E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3125
  1.0284  1.0284  0.7562  0.7719  0.7719  0.5597  0.5597  0.6255  0.6255  0.3956
  0.3956  0.2421  0.2858  0.2858  0.2742  0.2742  0.2577  0.2577  0.1985  0.1985
  0.1032  0.1032  0.1935  0.1935  0.1908  0.1462  0.1462  0.1661  0.1428  0.1428
  0.1279  0.1279  0.1134  0.1134  0.0872  0.0872  0.0994  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -124.58007126
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696159.78025565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1668.97113996
  PAW double counting   =     40032.80531162   -40131.11191356
  entropy T*S    EENTRO =        -0.34656552
  eigenvalues    EBANDS =     -8374.51492183
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1533.45072241 eV

  energy without entropy =    -1533.10415689  energy(sigma->0) =    -1533.27743965


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




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


    POTLOK:  cpu time      0.4705: real time      0.4738
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     77.2565: real time     78.1572
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.4126: real time      2.4344
    MIXING:  cpu time      0.0311: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time     80.1778: real time     81.1040

 eigenvalue-minimisations  :  7200
 total energy-change (2. order) : 0.2163931E+02  (-0.7479809E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       10.3189993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.554762     15.306687 electrons x Angstroem
 Tr[quadrupol]     -9944.448633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.563456 eV
 added-field ion interaction       -342.116636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10969E+02    rms(broyden)= 0.10969E+02
  rms(prec ) = 0.21398E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3336
  1.0133  1.0133  1.0413  1.0413  0.7930  0.6517  0.6517  0.6218  0.6218  0.4186
  0.4186  0.2421  0.3036  0.3036  0.2770  0.2770  0.2799  0.2799  0.2359  0.2359
  0.1976  0.1976  0.1032  0.1032  0.2097  0.1800  0.1800  0.1461  0.1461  0.1435
  0.1435  0.1307  0.1307  0.1137  0.1137  0.0872  0.0872  0.0994  0.0753  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -118.96568624
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696202.64554397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1671.23617053
  PAW double counting   =     40071.98471799   -40170.42988869
  entropy T*S    EENTRO =        -0.23168381
  eigenvalues    EBANDS =     -8317.86605541
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1511.81141575 eV

  energy without entropy =    -1511.57973194  energy(sigma->0) =    -1511.69557385


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




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


    POTLOK:  cpu time      0.4750: real time      0.4783
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     86.7845: real time     87.6172
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.4318: real time      2.4549
    MIXING:  cpu time      0.0317: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     89.7284: real time     90.5877

 eigenvalue-minimisations  :  8512
 total energy-change (2. order) : 0.1176954E+03  (-0.1279135E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       10.9324433 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.344557     14.600273 electrons x Angstroem
 Tr[quadrupol]     -9939.042719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.061791 eV
 added-field ion interaction       -326.327721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10437E+02    rms(broyden)= 0.10437E+02
  rms(prec ) = 0.19623E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3275
  1.0310  1.0310  1.0474  1.0474  0.7958  0.6518  0.6518  0.6197  0.6197  0.4154
  0.4154  0.2421  0.3097  0.3097  0.2736  0.2736  0.2738  0.2738  0.2362  0.2362
  0.1976  0.1976  0.1032  0.1032  0.2063  0.1799  0.1799  0.1461  0.1461  0.1437
  0.1437  0.1309  0.1309  0.1137  0.1137  0.0872  0.0872  0.0994  0.0753  0.0332
  0.0535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -102.67510625
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696206.66325060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1672.92285195
  PAW double counting   =     40086.74478913   -40185.26736132
  entropy T*S    EENTRO =        -0.29808390
  eigenvalues    EBANDS =     -8213.98639681
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1394.11600395 eV

  energy without entropy =    -1393.81792005  energy(sigma->0) =    -1393.96696200


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




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


    POTLOK:  cpu time      0.4755: real time      0.4787
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     83.3059: real time     84.0937
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.3481: real time      2.3694
    MIXING:  cpu time      0.0319: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     86.1680: real time     86.9807

 eigenvalue-minimisations  :  8008
 total energy-change (2. order) :-0.1292789E+03  (-0.1975313E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       10.2045055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.556463     15.312403 electrons x Angstroem
 Tr[quadrupol]     -9945.469383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.567612 eV
 added-field ion interaction       -342.244400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11024E+02    rms(broyden)= 0.11024E+02
  rms(prec ) = 0.21546E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3550
  1.3539  1.3539  1.1038  1.1038  0.8141  0.7160  0.7160  0.6343  0.6343  0.4223
  0.4223  0.4002  0.4002  0.2421  0.2724  0.2724  0.2946  0.2946  0.2482  0.2482
  0.1979  0.1979  0.1032  0.1032  0.2006  0.2006  0.1949  0.1461  0.1461  0.1582
  0.1582  0.1613  0.0332  0.0872  0.0872  0.0753  0.1299  0.1299  0.1137  0.1137
  0.0994  0.1238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -119.09760601
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696235.00773553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1673.91659480
  PAW double counting   =     40102.37846012   -40201.00700809
  entropy T*S    EENTRO =        -0.29530134
  eigenvalues    EBANDS =     -8299.38888033
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1523.39492252 eV

  energy without entropy =    -1523.09962119  energy(sigma->0) =    -1523.24727185


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




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


    POTLOK:  cpu time      0.4678: real time      0.4712
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     75.6630: real time     76.5968
       DOS:  cpu time      0.0013: real time      0.0020
    CHARGE:  cpu time      2.3657: real time      2.4197
    MIXING:  cpu time      0.0340: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     78.5365: real time     79.5286

 eigenvalue-minimisations  :  7060
 total energy-change (2. order) :-0.6660262E+02  (-0.2667044E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       10.2039890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.521027     15.193316 electrons x Angstroem
 Tr[quadrupol]     -9952.620788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.481348 eV
 added-field ion interaction       -339.582699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11204E+02    rms(broyden)= 0.11204E+02
  rms(prec ) = 0.21679E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3646
  1.5176  1.5176  1.1225  1.1225  0.8176  0.7338  0.7338  0.6490  0.6490  0.4562
  0.4562  0.4155  0.4155  0.2421  0.3005  0.3005  0.2734  0.2734  0.2537  0.2537
  0.1979  0.1979  0.1032  0.1032  0.2153  0.2153  0.2026  0.1461  0.1461  0.1737
  0.1737  0.1533  0.1533  0.0332  0.1310  0.1310  0.0872  0.0872  0.0753  0.1137
  0.1137  0.0994  0.1199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -116.34964118
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696328.11896219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1683.91475758
  PAW double counting   =     40337.44502138   -40436.44053343
  entropy T*S    EENTRO =        -0.26867807
  eigenvalues    EBANDS =     -8285.28605588
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.99753793 eV

  energy without entropy =    -1589.72885986  energy(sigma->0) =    -1589.86319889


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




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


    POTLOK:  cpu time      0.4735: real time      0.4769
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     85.7635: real time     86.5849
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      2.3747: real time      2.3962
    MIXING:  cpu time      0.0338: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     88.6555: real time     89.5025

 eigenvalue-minimisations  :  8360
 total energy-change (2. order) :-0.1030114E+03  (-0.2686712E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       10.2402404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.485771     15.074837 electrons x Angstroem
 Tr[quadrupol]     -9966.468310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -5.396193 eV
 added-field ion interaction       -336.934593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11665E+02    rms(broyden)= 0.11665E+02
  rms(prec ) = 0.22252E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3676
  1.5973  1.5973  1.1096  1.1096  0.8187  0.7475  0.7475  0.6606  0.6606  0.4603
  0.4603  0.4338  0.4338  0.2421  0.2744  0.2744  0.2966  0.2966  0.2731  0.2731
  0.1032  0.1032  0.1979  0.1979  0.2312  0.2312  0.2043  0.1904  0.1904  0.1461
  0.1461  0.0332  0.1665  0.1534  0.1534  0.0872  0.0872  0.0753  0.1304  0.1304
  0.1137  0.1137  0.0994  0.1229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      -113.61638038
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696466.99827112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1694.08070446
  PAW double counting   =     40614.42823118   -40713.80603707
  entropy T*S    EENTRO =        -0.35903479
  eigenvalues    EBANDS =     -8261.84473374
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1693.00896761 eV

  energy without entropy =    -1692.64993283  energy(sigma->0) =    -1692.82945022


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




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


    POTLOK:  cpu time      0.4751: real time      0.4783
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     85.3276: real time     86.1369
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.3850: real time      2.4064
    MIXING:  cpu time      0.0338: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     88.2281: real time     89.0624

 eigenvalue-minimisations  :  8312
 total energy-change (2. order) : 0.1414642E+03  (-0.3743246E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       11.3067146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -4.014661     13.491629 electrons x Angstroem
 Tr[quadrupol]     -9976.957423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -4.322261 eV
 added-field ion interaction       -301.548639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11196E+02    rms(broyden)= 0.11196E+02
  rms(prec ) = 0.19669E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3271
  1.4300  1.4300  1.2252  0.8065  0.7476  0.7476  0.4842  0.4842  0.4187  0.4187
  0.1395  0.2712  0.2712  0.2828  0.2828  0.0917  0.0917  0.2477  0.2477  0.1982
  0.1982  0.2222  0.2222  0.0253  0.1931  0.1766  0.1766  0.1301  0.1301  0.1668
  0.1668  0.0765  0.0905  0.0905  0.1118  0.1118  0.1278  0.1278  0.1007  0.1206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -77.15649410
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696612.28517186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1702.52438892
  PAW double counting   =     40853.81893436   -40953.53652536
  entropy T*S    EENTRO =        -0.26302427
  eigenvalues    EBANDS =     -8019.75345666
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1551.54479512 eV

  energy without entropy =    -1551.28177085  energy(sigma->0) =    -1551.41328299


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




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


    POTLOK:  cpu time      0.4672: real time      0.4702
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     84.3550: real time     85.1435
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.3788: real time      2.4018
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     87.2437: real time     88.0585

 eigenvalue-minimisations  :  8112
 total energy-change (2. order) :-0.3406679E+03  (-0.1076728E+03)
 number of electron     480.0000003 magnetization 
 augmentation part       14.1698017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -1.824495      6.131379 electrons x Angstroem
 Tr[quadrupol]    -10072.390835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.892686 eV
 added-field ion interaction       -137.041190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12907E+02    rms(broyden)= 0.12907E+02
  rms(prec ) = 0.17038E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3245
  1.3236  1.3236  1.2784  0.8056  0.7460  0.7460  0.5207  0.5207  0.3932  0.3932
  0.1412  0.3706  0.2722  0.2722  0.2823  0.2823  0.0916  0.0916  0.2528  0.2528
  0.1985  0.1985  0.2195  0.2195  0.0245  0.1301  0.1301  0.1791  0.1791  0.1705
  0.1705  0.1615  0.0764  0.0900  0.0900  0.1127  0.1127  0.1297  0.1297  0.1034
  0.1166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.78053036
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698191.86498435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1804.79250825
  PAW double counting   =     43718.41688998   -43822.03805181
  entropy T*S    EENTRO =        -0.16465647
  eigenvalues    EBANDS =     -7047.24150534
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1892.21271554 eV

  energy without entropy =    -1892.04805907  energy(sigma->0) =    -1892.13038731


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




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


    POTLOK:  cpu time      0.4738: real time      0.4771
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     80.4923: real time     81.2445
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3377: real time      2.3591
    MIXING:  cpu time      0.0334: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     83.3421: real time     84.1195

 eigenvalue-minimisations  :  7592
 total energy-change (2. order) : 0.1439080E+03  (-0.4652055E+02)
 number of electron     480.0000002 magnetization 
 augmentation part       14.4605519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.540573      1.816645 electrons x Angstroem
 Tr[quadrupol]    -10078.095026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078365 eV
 added-field ion interaction        -40.603458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12389E+02    rms(broyden)= 0.12389E+02
  rms(prec ) = 0.14722E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3195
  1.2686  1.2686  1.2531  0.8034  0.7432  0.7432  0.5290  0.5290  0.3509  0.3509
  0.1353  0.3143  0.3143  0.2737  0.2737  0.2880  0.2880  0.0916  0.0916  0.2830
  0.2830  0.1988  0.1988  0.2176  0.2176  0.0245  0.1312  0.1312  0.1776  0.1776
  0.1693  0.1693  0.1677  0.0764  0.0901  0.0901  0.1120  0.1120  0.1300  0.1300
  0.1033  0.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       188.03258285
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698383.67365689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.70357515
  PAW double counting   =     43788.96396890   -43893.01630497
  entropy T*S    EENTRO =        -0.09182113
  eigenvalues    EBANDS =     -6811.32962857
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1748.30473081 eV

  energy without entropy =    -1748.21290969  energy(sigma->0) =    -1748.25882025


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




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


    POTLOK:  cpu time      0.4730: real time      0.4768
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     75.7235: real time     76.4411
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.3604: real time      2.3816
    MIXING:  cpu time      0.0333: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     78.5975: real time     79.3406

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) : 0.5890239E+02  (-0.1042267E+02)
 number of electron     480.0000003 magnetization 
 augmentation part       14.7208480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.194053      0.652134 electrons x Angstroem
 Tr[quadrupol]    -10077.380348

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010098 eV
 added-field ion interaction        -14.575718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12254E+02    rms(broyden)= 0.12254E+02
  rms(prec ) = 0.14325E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3166
  1.2633  1.2633  1.2676  0.8067  0.7407  0.7407  0.5208  0.5208  0.3344  0.3344
  0.3635  0.3635  0.1449  0.2754  0.2754  0.2892  0.2892  0.2931  0.0916  0.0916
  0.1992  0.1992  0.2148  0.2148  0.2108  0.2108  0.0243  0.1784  0.1784  0.1250
  0.1250  0.1712  0.1712  0.1631  0.0759  0.0929  0.0929  0.1088  0.1088  0.1286
  0.1286  0.1033  0.1172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       214.12858946
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698381.66847896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1805.15100362
  PAW double counting   =     43793.31672686   -43897.30697142
  entropy T*S    EENTRO =        -0.21737662
  eigenvalues    EBANDS =     -6777.91239148
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1689.40234470 eV

  energy without entropy =    -1689.18496807  energy(sigma->0) =    -1689.29365639


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




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


    POTLOK:  cpu time      0.4699: real time      0.4734
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     79.3830: real time     80.1336
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.4107: real time      2.4317
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     82.3045: real time     83.0799

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) : 0.3451957E+02  (-0.5344265E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.9534179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.114068      0.383337 electrons x Angstroem
 Tr[quadrupol]    -10076.513523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.003489 eV
 added-field ion interaction         -8.567892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12165E+02    rms(broyden)= 0.12165E+02
  rms(prec ) = 0.14046E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3128
  1.2605  1.2605  1.2636  0.8076  0.7390  0.7390  0.5017  0.5017  0.3779  0.3779
  0.3195  0.3195  0.1436  0.2791  0.2791  0.2804  0.2804  0.0926  0.0926  0.2801
  0.2209  0.2209  0.1960  0.1960  0.2034  0.2034  0.0243  0.2182  0.1264  0.1264
  0.1784  0.1784  0.1774  0.1668  0.1668  0.0761  0.0914  0.0914  0.1115  0.1115
  0.1302  0.1302  0.1035  0.1167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.14302428
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698363.69317900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1802.87265312
  PAW double counting   =     43737.69878272   -43841.69880939
  entropy T*S    EENTRO =        -0.25524150
  eigenvalues    EBANDS =     -6765.05655632
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1654.88277224 eV

  energy without entropy =    -1654.62753074  energy(sigma->0) =    -1654.75515149


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




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


    POTLOK:  cpu time      0.4707: real time      0.4739
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     80.0580: real time     80.8178
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.5069: real time      3.5844
    MIXING:  cpu time      0.0325: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     84.0747: real time     84.9159

 eigenvalue-minimisations  :  7672
 total energy-change (2. order) : 0.1777205E+02  (-0.1069945E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.8888203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.094663      0.318125 electrons x Angstroem
 Tr[quadrupol]    -10075.057597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002403 eV
 added-field ion interaction         -7.110347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12094E+02    rms(broyden)= 0.12094E+02
  rms(prec ) = 0.13984E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3073
  1.2813  1.2813  0.7616  0.8763  0.8763  0.7096  0.7096  0.3463  0.3463  0.3150
  0.3150  0.1110  0.2595  0.2595  0.1943  0.1943  0.2512  0.2512  0.2429  0.2429
  0.0917  0.0917  0.1889  0.1889  0.0208  0.2014  0.1670  0.1670  0.1138  0.1138
  0.1625  0.0807  0.0807  0.0794  0.1050  0.1050  0.1133  0.1133  0.1414  0.1414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       221.60165523
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698355.42251283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1801.95658581
  PAW double counting   =     43711.46754510   -43815.52818293
  entropy T*S    EENTRO =        -0.22385908
  eigenvalues    EBANDS =     -6756.06850455
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1637.11071940 eV

  energy without entropy =    -1636.88686033  energy(sigma->0) =    -1636.99878986


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




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


    POTLOK:  cpu time      0.4694: real time      0.4732
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     84.3701: real time     85.1714
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.3032: real time      2.3258
    MIXING:  cpu time      0.0334: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     87.1833: real time     88.0114

 eigenvalue-minimisations  :  8152
 total energy-change (2. order) : 0.3229834E+03  (-0.5475306E+02)
 number of electron     480.0000003 magnetization 
 augmentation part       14.0537662 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.717754     -5.772666 electrons x Angstroem
 Tr[quadrupol]    -10025.584053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.791289 eV
 added-field ion interaction        129.023675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98960E+01    rms(broyden)= 0.98959E+01
  rms(prec ) = 0.10444E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3072
  1.2716  1.2716  0.7612  0.8969  0.8969  0.7135  0.7135  0.3545  0.3545  0.1107
  0.2626  0.2626  0.2845  0.2845  0.2055  0.2055  0.2751  0.2751  0.0911  0.0911
  0.2689  0.2221  0.2221  0.1954  0.1954  0.0198  0.2013  0.1661  0.1661  0.1755
  0.0814  0.0814  0.1126  0.1126  0.0777  0.1418  0.1418  0.1044  0.1044  0.1118
  0.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.94679147
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697939.77725814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1768.76950431
  PAW double counting   =     42849.03709279   -42952.69238174
  entropy T*S    EENTRO =        -0.19887961
  eigenvalues    EBANDS =     -6951.31873694
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1314.12731400 eV

  energy without entropy =    -1313.92843439  energy(sigma->0) =    -1314.02787420


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




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


    POTLOK:  cpu time      0.4734: real time      0.4764
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     76.9714: real time     77.7094
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      2.3201: real time      2.3423
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     79.8038: real time     80.5674

 eigenvalue-minimisations  :  7272
 total energy-change (2. order) : 0.2261868E+03  (-0.2971448E+02)
 number of electron     480.0000003 magnetization 
 augmentation part       14.3517046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.708901     -5.742917 electrons x Angstroem
 Tr[quadrupol]     -9978.295876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.783154 eV
 added-field ion interaction        128.358753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73555E+01    rms(broyden)= 0.73555E+01
  rms(prec ) = 0.79548E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3084
  1.2673  1.2673  0.7610  0.9040  0.9040  0.7134  0.7134  0.3645  0.3645  0.3618
  0.3618  0.1107  0.2645  0.2645  0.2166  0.2166  0.2687  0.2687  0.0908  0.0908
  0.2129  0.2129  0.2394  0.2394  0.0204  0.1884  0.1884  0.2039  0.1616  0.1616
  0.1695  0.1083  0.1083  0.0820  0.0820  0.0784  0.1054  0.1054  0.1121  0.1121
  0.1417  0.1417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.29000470
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697290.00394985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1727.98451607
  PAW double counting   =     41908.91631602   -42010.81617997
  entropy T*S    EENTRO =        -0.12857814
  eigenvalues    EBANDS =     -7335.28923704
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1087.94055436 eV

  energy without entropy =    -1087.81197622  energy(sigma->0) =    -1087.87626529


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




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


    POTLOK:  cpu time      0.4754: real time      0.4791
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     80.4940: real time     81.2359
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.3414: real time      2.3624
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     83.3498: real time     84.1166

 eigenvalue-minimisations  :  7744
 total energy-change (2. order) : 0.3959248E+02  (-0.1887721E+02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.4359468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.107962     -3.723407 electrons x Angstroem
 Tr[quadrupol]     -9988.042390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.329203 eV
 added-field ion interaction         83.221102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52388E+01    rms(broyden)= 0.52388E+01
  rms(prec ) = 0.53862E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3117
  1.2651  1.2651  0.7601  0.9232  0.9232  0.7105  0.7105  0.3640  0.3640  0.4193
  0.4193  0.1065  0.2666  0.2666  0.2232  0.2232  0.0917  0.0917  0.2293  0.2293
  0.2633  0.2633  0.2450  0.2450  0.2474  0.0200  0.1891  0.1891  0.2123  0.1640
  0.1640  0.1699  0.1071  0.1071  0.0844  0.0844  0.0780  0.1050  0.1050  0.1117
  0.1117  0.1432  0.1393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       311.60630554
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697259.55152956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1724.33803572
  PAW double counting   =     41989.64519955   -42091.55394415
  entropy T*S    EENTRO =        -0.19329140
  eigenvalues    EBANDS =     -7277.74540127
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.34807174 eV

  energy without entropy =    -1048.15478033  energy(sigma->0) =    -1048.25142604


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




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


    POTLOK:  cpu time      0.4756: real time      0.4792
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     79.2109: real time     79.9624
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.4065: real time      2.4272
    MIXING:  cpu time      0.0337: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time     82.1336: real time     82.9097

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) :-0.3247350E+01  (-0.6960562E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.3796873 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.780544     -2.623089 electrons x Angstroem
 Tr[quadrupol]    -10008.110449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163383 eV
 added-field ion interaction         58.628118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55134E+01    rms(broyden)= 0.55134E+01
  rms(prec ) = 0.56755E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3171
  1.2785  1.2785  0.7592  0.9222  0.9222  0.7021  0.7021  0.5392  0.5392  0.3644
  0.3644  0.1080  0.2671  0.2671  0.2271  0.2271  0.0911  0.0911  0.2928  0.2928
  0.2167  0.2167  0.2530  0.2530  0.2556  0.2556  0.0193  0.1851  0.1851  0.2011
  0.1664  0.1664  0.1690  0.1107  0.1107  0.0813  0.0813  0.0779  0.1024  0.1024
  0.1117  0.1117  0.1454  0.1393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       287.17914045
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697434.39354408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1728.65380812
  PAW double counting   =     42337.11508557   -42439.07293430
  entropy T*S    EENTRO =        -0.25834011
  eigenvalues    EBANDS =     -7085.92519093
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1051.59542143 eV

  energy without entropy =    -1051.33708132  energy(sigma->0) =    -1051.46625137


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




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


    POTLOK:  cpu time      0.4764: real time      0.4799
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     77.7159: real time     78.4384
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4346: real time      2.4567
    MIXING:  cpu time      0.0341: real time      0.0345
    --------------------------------------------
      LOOP:  cpu time     80.6671: real time     81.4157

 eigenvalue-minimisations  :  7392
 total energy-change (2. order) :-0.5861052E+00  (-0.1684288E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1662061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.800621     -2.690559 electrons x Angstroem
 Tr[quadrupol]    -10016.992170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171897 eV
 added-field ion interaction         60.136138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53370E+01    rms(broyden)= 0.53370E+01
  rms(prec ) = 0.55047E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2985
  1.0494  1.0494  0.7363  0.8721  0.8721  0.5827  0.5827  0.4547  0.4547  0.3165
  0.3165  0.2981  0.2981  0.2189  0.2189  0.0482  0.1548  0.1548  0.2261  0.2261
  0.0623  0.0623  0.2310  0.2310  0.2229  0.2036  0.2036  0.2050  0.2050  0.0430
  0.1507  0.1507  0.1156  0.1156  0.0889  0.0889  0.0789  0.1146  0.1146  0.1197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       288.67864723
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697550.53268531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1732.41685023
  PAW double counting   =     42576.01964957   -42677.90786305
  entropy T*S    EENTRO =        -0.30976758
  eigenvalues    EBANDS =     -6975.65291159
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1052.18152665 eV

  energy without entropy =    -1051.87175907  energy(sigma->0) =    -1052.02664286


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




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


    POTLOK:  cpu time      0.4727: real time      0.4759
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     76.4435: real time     77.1542
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      2.3379: real time      2.3591
    MIXING:  cpu time      0.0310: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     79.2956: real time     80.0311

 eigenvalue-minimisations  :  7256
 total energy-change (2. order) :-0.7057046E+02  (-0.1577300E+02)
 number of electron     480.0000002 magnetization 
 augmentation part       14.5094583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.538448     -5.170094 electrons x Angstroem
 Tr[quadrupol]     -9959.806022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.634716 eV
 added-field ion interaction        115.555717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79114E+01    rms(broyden)= 0.79114E+01
  rms(prec ) = 0.10402E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2937
  1.0469  1.0469  0.7348  0.8408  0.8408  0.5346  0.5346  0.5470  0.5470  0.3089
  0.3089  0.3114  0.3114  0.2226  0.2226  0.2561  0.2561  0.2669  0.0270  0.0270
  0.0807  0.0807  0.2078  0.2078  0.1369  0.1369  0.2044  0.2044  0.1977  0.1977
  0.0337  0.1524  0.1304  0.1304  0.1127  0.1127  0.0867  0.0867  0.1142  0.1142
  0.1205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       343.63540698
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697189.53422737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1718.49317423
  PAW double counting   =     42249.71253719   -42350.59369818
  entropy T*S    EENTRO =        -0.19282695
  eigenvalues    EBANDS =     -7449.37890831
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1122.75198857 eV

  energy without entropy =    -1122.55916162  energy(sigma->0) =    -1122.65557510


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




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


    POTLOK:  cpu time      0.4785: real time      0.4819
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     79.6055: real time     80.3486
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.3760: real time      2.3986
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     82.4992: real time     83.2685

 eigenvalue-minimisations  :  7608
 total energy-change (2. order) : 0.1060334E+03  (-0.5159906E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.4780304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897456     -3.015980 electrons x Angstroem
 Tr[quadrupol]     -9964.508044

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215993 eV
 added-field ion interaction         67.409550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54199E+01    rms(broyden)= 0.54199E+01
  rms(prec ) = 0.64988E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2926
  1.0677  1.0677  0.7472  0.8511  0.8511  0.5678  0.5678  0.5200  0.5200  0.3157
  0.3157  0.2293  0.2293  0.3104  0.3104  0.0929  0.0929  0.2489  0.2489  0.2642
  0.1966  0.1966  0.0296  0.0296  0.1968  0.1968  0.0725  0.0725  0.1997  0.1997
  0.1929  0.1929  0.0539  0.0792  0.0792  0.1217  0.1217  0.1425  0.1425  0.1148
  0.1148  0.1230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.90796323
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697091.25369059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.73812749
  PAW double counting   =     42080.39371158   -42181.15634902
  entropy T*S    EENTRO =        -0.30575538
  eigenvalues    EBANDS =     -7388.14918661
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.71862545 eV

  energy without entropy =    -1016.41287007  energy(sigma->0) =    -1016.56574776


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




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


    POTLOK:  cpu time      0.4790: real time      0.4824
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     79.6357: real time     80.3902
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3668: real time      2.3893
    MIXING:  cpu time      0.0343: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time     82.5218: real time     83.3024

 eigenvalue-minimisations  :  7464
 total energy-change (2. order) : 0.6600637E+01  (-0.1339379E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.3993937 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882796     -2.966716 electrons x Angstroem
 Tr[quadrupol]     -9965.717195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208994 eV
 added-field ion interaction         66.308462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53727E+01    rms(broyden)= 0.53727E+01
  rms(prec ) = 0.66356E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2901
  1.0695  1.0695  0.7464  0.8493  0.8493  0.5850  0.5850  0.5086  0.5086  0.3183
  0.3183  0.2304  0.2304  0.3082  0.3082  0.1157  0.1157  0.2492  0.2492  0.2656
  0.2038  0.2038  0.0209  0.0209  0.2040  0.2040  0.0766  0.0766  0.1991  0.1991
  0.1949  0.1949  0.0812  0.0812  0.1213  0.1213  0.1369  0.1369  0.0775  0.1162
  0.1162  0.1042  0.1042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.81387352
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697100.50548543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.88906870
  PAW double counting   =     42123.08084037   -42223.82473057
  entropy T*S    EENTRO =        -0.31132200
  eigenvalues    EBANDS =     -7371.36678666
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.11798823 eV

  energy without entropy =    -1009.80666623  energy(sigma->0) =    -1009.96232723


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




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


    POTLOK:  cpu time      0.4774: real time      0.4809
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     79.7994: real time     80.5532
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3863: real time      2.4094
    MIXING:  cpu time      0.0332: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     82.7022: real time     83.4829

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) : 0.6038238E+01  (-0.6466677E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.3077062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.843656     -2.835182 electrons x Angstroem
 Tr[quadrupol]     -9967.178851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190873 eV
 added-field ion interaction         63.368565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46911E+01    rms(broyden)= 0.46911E+01
  rms(prec ) = 0.56961E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2895
  1.0699  1.0699  0.7440  0.8460  0.8460  0.6162  0.6162  0.5040  0.5040  0.3170
  0.3170  0.2232  0.2232  0.3034  0.3034  0.2477  0.2477  0.1259  0.1259  0.2393
  0.2393  0.2667  0.0194  0.0194  0.2153  0.2153  0.0791  0.0791  0.1974  0.1974
  0.2037  0.2037  0.1297  0.1297  0.1168  0.1168  0.0692  0.0821  0.0821  0.0820
  0.1143  0.1143  0.1396  0.1343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.89209755
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697104.53211147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.83558321
  PAW double counting   =     42143.04981742   -42243.78634588
  entropy T*S    EENTRO =        -0.30995429
  eigenvalues    EBANDS =     -7358.33539026
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.07974987 eV

  energy without entropy =    -1003.76979558  energy(sigma->0) =    -1003.92477273


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




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


    POTLOK:  cpu time      0.4743: real time      0.4777
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     81.4823: real time     82.2467
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.4623: real time      2.4856
    MIXING:  cpu time      0.0340: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time     84.4599: real time     85.2513

 eigenvalue-minimisations  :  7848
 total energy-change (2. order) : 0.3943536E+01  (-0.1063807E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.3341714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838044     -2.816321 electrons x Angstroem
 Tr[quadrupol]     -9967.409604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188342 eV
 added-field ion interaction         62.947011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47685E+01    rms(broyden)= 0.47685E+01
  rms(prec ) = 0.57527E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2792
  1.4235  0.5766  0.6662  0.6662  0.5969  0.5969  0.5379  0.5379  0.3528  0.3528
  0.2562  0.2562  0.3088  0.3088  0.2650  0.2650  0.2157  0.2157  0.0398  0.2218
  0.2218  0.0153  0.0871  0.0871  0.2123  0.1879  0.1879  0.1684  0.1684  0.1819
  0.0670  0.0670  0.1167  0.1167  0.1332  0.1088  0.1088  0.1073  0.0765  0.0857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.47307471
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697095.17390013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.53949018
  PAW double counting   =     42147.73786870   -42248.42907697
  entropy T*S    EENTRO =        -0.27913573
  eigenvalues    EBANDS =     -7363.11108862
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.13621400 eV

  energy without entropy =     -999.85707827  energy(sigma->0) =     -999.99664614


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




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


    POTLOK:  cpu time      0.4786: real time      0.4822
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     80.9858: real time     81.9415
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.4047: real time      2.4272
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     83.9078: real time     84.8899

 eigenvalue-minimisations  :  7672
 total energy-change (2. order) : 0.2665267E+01  (-0.2408053E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.3062798 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866646     -2.912442 electrons x Angstroem
 Tr[quadrupol]     -9962.354573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201417 eV
 added-field ion interaction         65.095400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46380E+01    rms(broyden)= 0.46380E+01
  rms(prec ) = 0.54638E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2800
  1.4576  0.5616  0.6855  0.6855  0.6012  0.6012  0.5492  0.5492  0.3659  0.3659
  0.2563  0.2563  0.3165  0.3165  0.2202  0.2202  0.2501  0.2501  0.2363  0.2363
  0.0352  0.2379  0.2379  0.1689  0.1689  0.0156  0.0913  0.0913  0.1849  0.1546
  0.1546  0.0661  0.0661  0.1128  0.1128  0.0783  0.0882  0.0882  0.1007  0.1216
  0.1216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.60838875
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697012.52619260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.33763121
  PAW double counting   =     42110.62410098   -42210.99945628
  entropy T*S    EENTRO =        -0.28336056
  eigenvalues    EBANDS =     -7443.33861242
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.47094706 eV

  energy without entropy =     -997.18758650  energy(sigma->0) =     -997.32926678


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




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


    POTLOK:  cpu time      0.4776: real time      0.4809
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     76.9699: real time     77.6888
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.4230: real time      2.4443
    MIXING:  cpu time      0.0495: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     79.9261: real time     80.6704

 eigenvalue-minimisations  :  7288
 total energy-change (2. order) : 0.5042216E+01  (-0.1716003E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.3021536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897047     -3.014606 electrons x Angstroem
 Tr[quadrupol]     -9962.192403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215796 eV
 added-field ion interaction         67.378853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45849E+01    rms(broyden)= 0.45849E+01
  rms(prec ) = 0.56011E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2840
  1.4884  0.5680  0.7452  0.7452  0.6537  0.5692  0.5692  0.3808  0.3808  0.3859
  0.3859  0.3645  0.3645  0.2573  0.2573  0.2236  0.2236  0.0414  0.2340  0.2340
  0.2379  0.2379  0.2457  0.1800  0.1800  0.0156  0.0941  0.0941  0.1523  0.1523
  0.1530  0.1362  0.1362  0.1136  0.1136  0.0677  0.0677  0.1047  0.1047  0.0737
  0.0849  0.1077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.87746234
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696994.40288694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.89497539
  PAW double counting   =     42107.65738935   -42208.04700972
  entropy T*S    EENTRO =        -0.30181011
  eigenvalues    EBANDS =     -7458.21340553
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.42873138 eV

  energy without entropy =     -992.12692127  energy(sigma->0) =     -992.27782632


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




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


    POTLOK:  cpu time      0.4777: real time      0.4817
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     80.8500: real time     81.5982
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.3619: real time      2.3836
    MIXING:  cpu time      0.0318: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     83.7280: real time     84.5021

 eigenvalue-minimisations  :  7768
 total energy-change (2. order) : 0.9364222E+01  (-0.1521388E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.2764609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.806168     -2.709200 electrons x Angstroem
 Tr[quadrupol]     -9964.123191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174287 eV
 added-field ion interaction         60.552786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31865E+01    rms(broyden)= 0.31865E+01
  rms(prec ) = 0.35900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2905
  1.4896  0.9084  0.9084  0.5723  0.5508  0.5508  0.5254  0.5254  0.3965  0.3965
  0.3552  0.3552  0.4062  0.2594  0.2594  0.2235  0.2235  0.2359  0.2359  0.2430
  0.2430  0.2726  0.0364  0.1777  0.1777  0.2027  0.0157  0.1535  0.1535  0.1669
  0.0904  0.0904  0.1380  0.1380  0.1157  0.1157  0.0930  0.0930  0.0662  0.0662
  0.1034  0.0738  0.0849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.09290504
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696985.09766306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.86403927
  PAW double counting   =     42148.66550959   -42249.14985803
  entropy T*S    EENTRO =        -0.29834782
  eigenvalues    EBANDS =     -7451.24764861
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.06450976 eV

  energy without entropy =     -982.76616195  energy(sigma->0) =     -982.91533585


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




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


    POTLOK:  cpu time      0.4802: real time      0.4838
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     80.1955: real time     80.9345
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.4560: real time      2.4787
    MIXING:  cpu time      0.0339: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     83.1709: real time     83.9364

 eigenvalue-minimisations  :  7696
 total energy-change (2. order) :-0.1571563E+02  (-0.3268475E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.1880025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.128402     -3.792097 electrons x Angstroem
 Tr[quadrupol]     -9959.817391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.341461 eV
 added-field ion interaction         84.756377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49793E+01    rms(broyden)= 0.49793E+01
  rms(prec ) = 0.63697E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2945
  1.4802  0.9894  0.9894  0.5418  0.5527  0.5527  0.6082  0.6082  0.4310  0.4310
  0.3487  0.3487  0.2574  0.2574  0.3228  0.3228  0.2232  0.2232  0.0435  0.2424
  0.2424  0.2291  0.2291  0.2056  0.2056  0.0165  0.1560  0.1560  0.1807  0.1807
  0.0727  0.0727  0.1510  0.1154  0.1154  0.1271  0.1271  0.1011  0.1011  0.0649
  0.0649  0.0979  0.0856  0.0856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       313.12932168
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696971.56398233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.64908015
  PAW double counting   =     42233.06866674   -42333.61072505
  entropy T*S    EENTRO =        -0.34199277
  eigenvalues    EBANDS =     -7505.21706329
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -998.78014102 eV

  energy without entropy =     -998.43814825  energy(sigma->0) =     -998.60914463


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




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


    POTLOK:  cpu time      0.4794: real time      0.4832
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     82.2372: real time     83.0103
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.4655: real time      2.4887
    MIXING:  cpu time      0.0332: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     85.2231: real time     86.0235

 eigenvalue-minimisations  :  7792
 total energy-change (2. order) : 0.1303147E+01  (-0.5040364E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.1808130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236461     -4.155237 electrons x Angstroem
 Tr[quadrupol]     -9959.306576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.409990 eV
 added-field ion interaction         92.872845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50344E+01    rms(broyden)= 0.50344E+01
  rms(prec ) = 0.65291E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2870
  1.5574  1.0653  1.0653  0.5679  0.5679  0.5066  0.4849  0.4849  0.3775  0.3344
  0.3344  0.2541  0.2541  0.0836  0.0836  0.2331  0.2331  0.2534  0.2101  0.2101
  0.1456  0.1456  0.2079  0.1884  0.1884  0.0198  0.1667  0.1002  0.1002  0.0452
  0.0750  0.0750  0.1503  0.1219  0.1219  0.0897  0.0897  0.1135  0.0867  0.0867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.17726042
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696964.33631307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.96619676
  PAW double counting   =     42263.64041764   -42364.21543544
  entropy T*S    EENTRO =        -0.33852645
  eigenvalues    EBANDS =     -7519.47714806
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.47699437 eV

  energy without entropy =     -997.13846792  energy(sigma->0) =     -997.30773114


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




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


    POTLOK:  cpu time      0.4789: real time      0.4826
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     84.6022: real time     85.4195
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.4171: real time      2.4392
    MIXING:  cpu time      0.0310: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time     87.5365: real time     88.3799

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.1216686E+02  (-0.8287380E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.1726500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.143001     -3.841156 electrons x Angstroem
 Tr[quadrupol]     -9957.443603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.350353 eV
 added-field ion interaction         85.852893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40881E+01    rms(broyden)= 0.40881E+01
  rms(prec ) = 0.51464E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2859
  1.5491  1.0658  1.0658  0.5708  0.5708  0.5059  0.4908  0.4908  0.1422  0.3697
  0.3254  0.3254  0.2539  0.2539  0.0476  0.2321  0.2321  0.2625  0.2058  0.2058
  0.2216  0.2216  0.1483  0.1483  0.0923  0.0923  0.0213  0.1780  0.1780  0.0463
  0.1057  0.1057  0.1478  0.1414  0.1145  0.1145  0.0916  0.0916  0.1120  0.0906
  0.0906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.21694564
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696939.66674309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.24050744
  PAW double counting   =     42276.56986115   -42377.05573388
  entropy T*S    EENTRO =        -0.35237818
  eigenvalues    EBANDS =     -7523.36914676
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.31013384 eV

  energy without entropy =     -984.95775566  energy(sigma->0) =     -985.13394475


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




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


    POTLOK:  cpu time      0.4803: real time      0.4836
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     79.8920: real time     80.6543
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.4121: real time      2.4366
    MIXING:  cpu time      0.0314: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time     82.8216: real time     83.6120

 eigenvalue-minimisations  :  7648
 total energy-change (2. order) :-0.3238808E+01  (-0.6790771E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.1052982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.175568     -3.950602 electrons x Angstroem
 Tr[quadrupol]     -9957.423787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370603 eV
 added-field ion interaction         88.299108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43296E+01    rms(broyden)= 0.43296E+01
  rms(prec ) = 0.56127E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2901
  1.5382  1.0998  1.0998  0.5613  0.5613  0.5633  0.5184  0.5184  0.1527  0.3802
  0.3802  0.3387  0.3387  0.2533  0.2533  0.2780  0.0450  0.2264  0.2264  0.2016
  0.2016  0.2295  0.1426  0.1426  0.0213  0.1061  0.1061  0.1777  0.1777  0.1727
  0.0452  0.1093  0.1093  0.1396  0.1141  0.1141  0.0643  0.0884  0.0884  0.1152
  0.0915  0.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       316.64291050
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696951.70832883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.40889395
  PAW double counting   =     42302.82999021   -42403.29096544
  entropy T*S    EENTRO =        -0.38313636
  eigenvalues    EBANDS =     -7517.15485949
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.54894161 eV

  energy without entropy =     -988.16580525  energy(sigma->0) =     -988.35737343


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




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


    POTLOK:  cpu time      0.4796: real time      0.4829
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     79.7855: real time     80.5549
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.4226: real time      2.4467
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     82.7258: real time     83.5229

 eigenvalue-minimisations  :  7504
 total energy-change (2. order) :-0.8289054E+01  (-0.9504513E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.1102637 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.331483     -4.474568 electrons x Angstroem
 Tr[quadrupol]     -9952.971063

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.475428 eV
 added-field ion interaction        100.010145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53812E+01    rms(broyden)= 0.53812E+01
  rms(prec ) = 0.73990E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2944
  1.5377  1.1533  1.1533  0.5499  0.5499  0.5873  0.5143  0.5143  0.4459  0.4459
  0.1515  0.3549  0.3549  0.2523  0.2523  0.2295  0.2295  0.2665  0.2665  0.0460
  0.2044  0.2044  0.1430  0.1430  0.2049  0.1801  0.1801  0.0211  0.1782  0.1049
  0.1049  0.0452  0.0728  0.0728  0.1396  0.1227  0.1227  0.0967  0.0967  0.1141
  0.0724  0.0892  0.0892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       328.24912344
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696939.19159508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.07680494
  PAW double counting   =     42338.13990626   -42438.56844831
  entropy T*S    EENTRO =        -0.36869419
  eigenvalues    EBANDS =     -7549.28164632
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.83799542 eV

  energy without entropy =     -996.46930123  energy(sigma->0) =     -996.65364832


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




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


    POTLOK:  cpu time      0.4763: real time      0.4798
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     81.8540: real time     82.6360
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      2.4756: real time      2.4990
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     84.8478: real time     85.6569

 eigenvalue-minimisations  :  7872
 total energy-change (2. order) : 0.5179733E+01  (-0.2879556E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.0843320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388175     -4.665087 electrons x Angstroem
 Tr[quadrupol]     -9949.546130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.516775 eV
 added-field ion interaction        104.268396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49169E+01    rms(broyden)= 0.49169E+01
  rms(prec ) = 0.68017E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3002
  1.5253  1.1825  1.1825  0.5778  0.5778  0.6105  0.6105  0.5751  0.4513  0.4513
  0.1508  0.3391  0.3391  0.2561  0.2561  0.2881  0.2881  0.2296  0.2296  0.0471
  0.2048  0.2048  0.2309  0.2309  0.1442  0.1442  0.1816  0.1816  0.0216  0.0835
  0.0835  0.1606  0.0457  0.1046  0.1046  0.1373  0.1145  0.1145  0.0901  0.0901
  0.1118  0.0854  0.0854  0.0846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       332.46602693
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696910.38941071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.81225626
  PAW double counting   =     42315.39786418   -42415.78580849
  entropy T*S    EENTRO =        -0.40043209
  eigenvalues    EBANDS =     -7575.86531256
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.65826263 eV

  energy without entropy =     -991.25783054  energy(sigma->0) =     -991.45804658


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




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


    POTLOK:  cpu time      0.4780: real time      0.4824
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     77.5899: real time     78.3328
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.4273: real time      2.4495
    MIXING:  cpu time      0.0349: real time      0.0351
    --------------------------------------------
      LOOP:  cpu time     80.5382: real time     81.3079

 eigenvalue-minimisations  :  7384
 total energy-change (2. order) : 0.4476423E+01  (-0.1797463E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.0794893 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.426704     -4.794568 electrons x Angstroem
 Tr[quadrupol]     -9945.387866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.545860 eV
 added-field ion interaction        107.162420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44946E+01    rms(broyden)= 0.44946E+01
  rms(prec ) = 0.62473E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2987
  1.5231  1.1474  1.1474  0.6092  0.6092  0.5888  0.4800  0.4800  0.3734  0.3734
  0.2929  0.2929  0.2170  0.2170  0.2743  0.2743  0.2513  0.2119  0.2119  0.1187
  0.1187  0.0122  0.2052  0.2052  0.0215  0.1767  0.1651  0.1651  0.1091  0.1091
  0.1326  0.1326  0.0517  0.0971  0.0971  0.0819  0.0819  0.0784  0.1076  0.1039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       335.33096576
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696871.35217478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1706.63852478
  PAW double counting   =     42281.79476354   -42382.12807787
  entropy T*S    EENTRO =        -0.45797068
  eigenvalues    EBANDS =     -7612.11442391
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.18183931 eV

  energy without entropy =     -986.72386863  energy(sigma->0) =     -986.95285397


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




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


    POTLOK:  cpu time      0.4823: real time      0.4858
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     84.6804: real time     85.4798
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.2919: real time      2.3144
    MIXING:  cpu time      0.0321: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time     87.4937: real time     88.3195

 eigenvalue-minimisations  :  8200
 total energy-change (2. order) : 0.1663717E+02  (-0.1165474E+02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.6488301 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.510632     -1.716026 electrons x Angstroem
 Tr[quadrupol]     -9925.970992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069925 eV
 added-field ion interaction         38.354550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16861E+01    rms(broyden)= 0.16860E+01
  rms(prec ) = 0.17263E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3031
  1.5056  1.0294  0.9598  0.9598  0.6317  0.4847  0.4847  0.4581  0.4581  0.3946
  0.3946  0.2929  0.2929  0.2150  0.2150  0.2641  0.2641  0.2580  0.2580  0.2124
  0.2124  0.1149  0.1149  0.0118  0.2279  0.1814  0.1659  0.1659  0.0294  0.1092
  0.1092  0.1269  0.1269  0.0518  0.0982  0.0982  0.0808  0.0808  0.0775  0.1110
  0.1008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       266.99903098
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696541.95061851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1697.18291778
  PAW double counting   =     41979.89450612   -42080.02856520
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -7847.74849045
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -970.54466545 eV

  energy without entropy =     -970.54466544  energy(sigma->0) =     -970.54466544


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




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


    POTLOK:  cpu time      0.4838: real time      0.4873
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     75.3591: real time     76.0702
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.3259: real time      2.3469
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     78.2076: real time     78.9435

 eigenvalue-minimisations  :  6968
 total energy-change (2. order) : 0.4708641E+01  (-0.1099168E+01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.4036098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.756345     -2.541767 electrons x Angstroem
 Tr[quadrupol]     -9917.157101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153410 eV
 added-field ion interaction         56.810510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14548E+01    rms(broyden)= 0.14548E+01
  rms(prec ) = 0.14870E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3236
  1.5069  1.0087  1.0087  1.0228  1.0228  0.5775  0.5315  0.5315  0.4783  0.4783
  0.3951  0.3951  0.2936  0.2936  0.2156  0.2156  0.2740  0.2740  0.2110  0.2110
  0.2458  0.2197  0.2197  0.1161  0.1161  0.0169  0.1758  0.1648  0.1648  0.1092
  0.1092  0.0333  0.1263  0.1263  0.0514  0.0985  0.0985  0.0805  0.0805  0.0784
  0.1115  0.1017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.37150560
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696541.95488436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1699.78970147
  PAW double counting   =     42240.22604061   -42340.59048803
  entropy T*S    EENTRO =        -0.06587927
  eigenvalues    EBANDS =     -7863.71857479
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -965.83602493 eV

  energy without entropy =     -965.77014565  energy(sigma->0) =     -965.80308529


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




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


    POTLOK:  cpu time      0.4812: real time      0.4849
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     81.0714: real time     81.8478
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.3452: real time      2.3674
    MIXING:  cpu time      0.0337: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     83.9380: real time     84.7407

 eigenvalue-minimisations  :  7808
 total energy-change (2. order) :-0.2507099E+01  (-0.8368188E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.2875470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.038703     -3.490654 electrons x Angstroem
 Tr[quadrupol]     -9909.356189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.289332 eV
 added-field ion interaction         78.018884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30472E+01    rms(broyden)= 0.30472E+01
  rms(prec ) = 0.33915E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3216
  1.5053  1.1295  0.9872  0.9872  1.0013  0.5747  0.5747  0.5648  0.4530  0.4530
  0.4035  0.4035  0.3354  0.2823  0.2823  0.2235  0.2235  0.2777  0.2777  0.2055
  0.2055  0.0180  0.1063  0.1063  0.1986  0.1986  0.1758  0.1758  0.1775  0.1417
  0.1417  0.0931  0.0931  0.0403  0.0984  0.0984  0.0532  0.1033  0.1033  0.0819
  0.0819  0.0784  0.1116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       306.44395824
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696548.23241656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1701.66347724
  PAW double counting   =     42455.81605913   -42556.16266647
  entropy T*S    EENTRO =        -0.12020437
  eigenvalues    EBANDS =     -7882.85788526
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -968.34312420 eV

  energy without entropy =     -968.22291983  energy(sigma->0) =     -968.28302202


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




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


    POTLOK:  cpu time      0.4828: real time      0.4868
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     72.2720: real time     72.9518
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.3081: real time      2.3286
    MIXING:  cpu time      0.0334: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     75.1033: real time     75.8079

 eigenvalue-minimisations  :  6736
 total energy-change (2. order) : 0.3646799E+01  (-0.5166796E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.2933296 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.969640     -3.258561 electrons x Angstroem
 Tr[quadrupol]     -9910.028549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252135 eV
 added-field ion interaction         72.831430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23309E+01    rms(broyden)= 0.23309E+01
  rms(prec ) = 0.25168E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3211
  1.5061  1.1202  1.1202  0.9798  0.9798  0.5655  0.5258  0.5258  0.4848  0.4848
  0.4045  0.4045  0.4093  0.2788  0.2788  0.2249  0.2249  0.2779  0.2779  0.2056
  0.2056  0.0177  0.1169  0.1169  0.1961  0.1961  0.1374  0.1374  0.1729  0.1729
  0.1793  0.0252  0.1129  0.1129  0.0492  0.1200  0.1200  0.1207  0.1006  0.1006
  0.0817  0.0817  0.0795  0.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.29369992
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696543.55163487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1701.56466982
  PAW double counting   =     42449.01818563   -42549.38306205
  entropy T*S    EENTRO =        -0.15937170
  eigenvalues    EBANDS =     -7878.58536596
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -964.69632536 eV

  energy without entropy =     -964.53695366  energy(sigma->0) =     -964.61663951


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




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


    POTLOK:  cpu time      0.4820: real time      0.4857
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     83.1176: real time     83.8966
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.3435: real time      2.3641
    MIXING:  cpu time      0.0334: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     85.9852: real time     86.7888

 eigenvalue-minimisations  :  8048
 total energy-change (2. order) :-0.1524283E+01  (-0.7550227E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.2766018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.016208     -3.415057 electrons x Angstroem
 Tr[quadrupol]     -9908.135669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276935 eV
 added-field ion interaction         76.329233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25985E+01    rms(broyden)= 0.25985E+01
  rms(prec ) = 0.28820E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3263
  1.5479  1.5479  0.9241  0.9241  0.6893  0.6029  0.6029  0.4965  0.4965  0.3515
  0.3515  0.2864  0.2864  0.2086  0.2086  0.2837  0.2837  0.2746  0.2746  0.0237
  0.1683  0.1683  0.1681  0.1681  0.0261  0.0261  0.1871  0.1871  0.1325  0.1325
  0.1531  0.0822  0.0822  0.0981  0.0981  0.1145  0.1145  0.0782  0.0871  0.1122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       304.76670385
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696535.23873464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1701.54536350
  PAW double counting   =     42466.36926735   -42566.71504049
  entropy T*S    EENTRO =        -0.19138334
  eigenvalues    EBANDS =     -7891.86333836
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -966.22060827 eV

  energy without entropy =     -966.02922493  energy(sigma->0) =     -966.12491660


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




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


    POTLOK:  cpu time      0.4791: real time      0.4825
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     83.4692: real time     84.2688
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3152: real time      2.3357
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     86.3014: real time     87.1251

 eigenvalue-minimisations  :  7896
 total energy-change (2. order) : 0.3492829E+01  (-0.6579795E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.2790313 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.852375     -2.864483 electrons x Angstroem
 Tr[quadrupol]     -9908.059907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194838 eV
 added-field ion interaction         64.023467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21850E+01    rms(broyden)= 0.21849E+01
  rms(prec ) = 0.24024E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3342
  1.5505  1.5505  0.9837  0.9837  0.9214  0.5337  0.5337  0.5469  0.4135  0.3908
  0.3908  0.3480  0.3480  0.3075  0.3075  0.2069  0.2069  0.2781  0.2781  0.0247
  0.1754  0.1754  0.1731  0.1731  0.1975  0.1975  0.0294  0.0294  0.1630  0.1630
  0.1274  0.1274  0.0801  0.0801  0.1143  0.1143  0.0993  0.0993  0.0782  0.0885
  0.1129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.54303381
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696528.18085292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1701.71268034
  PAW double counting   =     42496.16165537   -42596.42121532
  entropy T*S    EENTRO =        -0.23849018
  eigenvalues    EBANDS =     -7883.41114414
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -962.72777920 eV

  energy without entropy =     -962.48928901  energy(sigma->0) =     -962.60853411


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4797: real time      0.4832
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time     77.4356: real time     78.1546
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.3178: real time      2.3391
    MIXING:  cpu time      0.0316: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     80.2738: real time     81.0179

 eigenvalue-minimisations  :  7360
 total energy-change (2. order) : 0.1664794E+01  (-0.6226156E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.2564347 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.789662     -2.653729 electrons x Angstroem
 Tr[quadrupol]     -9906.447473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167223 eV
 added-field ion interaction         59.312944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17965E+01    rms(broyden)= 0.17965E+01
  rms(prec ) = 0.19397E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3511
  1.5309  1.5309  1.4026  1.0399  1.0399  0.5491  0.5491  0.5060  0.5060  0.4390
  0.4390  0.3482  0.3482  0.3642  0.3031  0.3031  0.2046  0.2046  0.2615  0.2615
  0.0230  0.1674  0.1674  0.1802  0.1802  0.0264  0.0264  0.1853  0.1853  0.1730
  0.1730  0.1298  0.1298  0.1151  0.1151  0.0815  0.0815  0.0979  0.0979  0.0782
  0.0882  0.1112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       287.86012675
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696510.04803568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1702.36296231
  PAW double counting   =     42574.88356863   -42675.11857713
  entropy T*S    EENTRO =        -0.20999167
  eigenvalues    EBANDS =     -7895.89959233
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -961.06298527 eV

  energy without entropy =     -960.85299360  energy(sigma->0) =     -960.95798944


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4800: real time      0.4838
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     81.1340: real time     81.8946
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3034: real time      2.3246
    MIXING:  cpu time      0.0336: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time     83.9580: real time     84.7439

 eigenvalue-minimisations  :  7784
 total energy-change (2. order) :-0.5675527E+00  (-0.4104297E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.2079730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.815941     -2.742043 electrons x Angstroem
 Tr[quadrupol]     -9903.113190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178538 eV
 added-field ion interaction         61.286851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24339E+01    rms(broyden)= 0.24339E+01
  rms(prec ) = 0.27298E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3519
  1.5177  1.5177  1.4316  1.0465  1.0465  0.5777  0.5777  0.5040  0.5040  0.4507
  0.4507  0.3605  0.3605  0.3669  0.3016  0.3016  0.2011  0.2011  0.2753  0.2753
  0.0235  0.2480  0.1733  0.1733  0.1631  0.1631  0.2209  0.0250  0.0250  0.1782
  0.1782  0.1497  0.1497  0.1133  0.1133  0.0869  0.0869  0.0913  0.0913  0.0763
  0.1344  0.0885  0.1104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       289.82271884
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696497.95994695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1703.44148907
  PAW double counting   =     42716.90826763   -42817.06350798
  entropy T*S    EENTRO =        -0.18866807
  eigenvalues    EBANDS =     -7911.69744440
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -961.63053800 eV

  energy without entropy =     -961.44186993  energy(sigma->0) =     -961.53620397


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4799: real time      0.4836
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     75.3574: real time     76.0736
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      2.2986: real time      2.3191
    MIXING:  cpu time      0.0343: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time     78.1797: real time     78.9204

 eigenvalue-minimisations  :  6992
 total energy-change (2. order) : 0.1875908E+01  (-0.6734395E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1986087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.756836     -2.543414 electrons x Angstroem
 Tr[quadrupol]     -9903.785808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153609 eV
 added-field ion interaction         56.847320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14908E+01    rms(broyden)= 0.14908E+01
  rms(prec ) = 0.15918E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3642
  1.5405  1.5405  1.5373  1.0872  1.0872  0.7108  0.6174  0.6174  0.4748  0.4748
  0.4494  0.4494  0.3550  0.3550  0.2999  0.2999  0.3453  0.2036  0.2036  0.2719
  0.2719  0.0139  0.1774  0.1774  0.2380  0.0284  0.0284  0.2111  0.1625  0.1625
  0.1384  0.1384  0.1767  0.1767  0.0851  0.0851  0.0760  0.0943  0.0943  0.1143
  0.1143  0.1332  0.0900  0.1134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.40811679
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696497.10036270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1703.53480838
  PAW double counting   =     42729.51672684   -42829.66204890
  entropy T*S    EENTRO =        -0.16683161
  eigenvalues    EBANDS =     -7906.39159305
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.75463039 eV

  energy without entropy =     -959.58779878  energy(sigma->0) =     -959.67121459


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4777: real time      0.4809
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     84.2413: real time     85.0317
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.3642: real time      2.3860
    MIXING:  cpu time      0.0333: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     87.1266: real time     87.9424

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) : 0.4540328E+00  (-0.2983438E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1529808 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.767925     -2.580680 electrons x Angstroem
 Tr[quadrupol]     -9902.656790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158143 eV
 added-field ion interaction         57.680248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15384E+01    rms(broyden)= 0.15384E+01
  rms(prec ) = 0.17460E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3891
  1.6239  1.6239  1.5723  1.0840  1.0840  0.6137  0.6137  0.4964  0.4964  0.5088
  0.5088  0.2972  0.2972  0.3407  0.3407  0.3302  0.3187  0.3187  0.1884  0.1884
  0.0138  0.2398  0.2398  0.2246  0.1719  0.1719  0.1575  0.1575  0.1790  0.1790
  0.0480  0.1436  0.1436  0.0935  0.0935  0.0831  0.0831  0.0982  0.0989  0.0989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.23651039
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696491.47201580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.53059433
  PAW double counting   =     42857.53154359   -42957.57944807
  entropy T*S    EENTRO =        -0.26537135
  eigenvalues    EBANDS =     -7913.38896453
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.30059758 eV

  energy without entropy =     -959.03522624  energy(sigma->0) =     -959.16791191


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4798: real time      0.4831
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     79.7153: real time     80.4582
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.3429: real time      2.3641
    MIXING:  cpu time      0.0301: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time     82.5749: real time     83.3425

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) :-0.1240096E+01  (-0.3220320E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1078263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.840038     -2.823022 electrons x Angstroem
 Tr[quadrupol]     -9900.072473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189239 eV
 added-field ion interaction         63.096787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21923E+01    rms(broyden)= 0.21923E+01
  rms(prec ) = 0.26584E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3903
  1.6196  1.5586  1.5586  1.0855  1.0855  0.7464  0.7464  0.5319  0.5319  0.4607
  0.4607  0.3623  0.3623  0.2485  0.2485  0.3291  0.3291  0.3043  0.3043  0.1698
  0.1698  0.2956  0.0065  0.1710  0.1710  0.2290  0.2290  0.1858  0.1858  0.1893
  0.1540  0.1540  0.0462  0.1469  0.0933  0.0933  0.1073  0.0844  0.0844  0.0772
  0.0854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.62195366
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696484.58931145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.94208457
  PAW double counting   =     42904.48285454   -43004.49609885
  entropy T*S    EENTRO =        -0.30966338
  eigenvalues    EBANDS =     -7927.29906641
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -960.54069347 eV

  energy without entropy =     -960.23103009  energy(sigma->0) =     -960.38586178


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4862: real time      0.4903
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     76.9722: real time     77.7008
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.3537: real time      2.3756
    MIXING:  cpu time      0.0332: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     79.8530: real time     80.6081

 eigenvalue-minimisations  :  7288
 total energy-change (2. order) : 0.1493189E+01  (-0.1754776E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1094528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.829633     -2.788057 electrons x Angstroem
 Tr[quadrupol]     -9900.155521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184580 eV
 added-field ion interaction         62.315289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17011E+01    rms(broyden)= 0.17011E+01
  rms(prec ) = 0.20307E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3989
  1.5916  1.5441  1.5441  1.1816  1.1816  0.8063  0.8063  0.4984  0.4984  0.5195
  0.5195  0.3850  0.3850  0.3674  0.3674  0.2659  0.2659  0.1822  0.1822  0.2965
  0.2965  0.2931  0.2768  0.2768  0.0171  0.1549  0.1549  0.1762  0.1762  0.1907
  0.1907  0.1689  0.1487  0.1487  0.0472  0.0942  0.0942  0.1076  0.0818  0.0818
  0.0928  0.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.84511471
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696481.70057594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1705.04155442
  PAW double counting   =     42907.49021518   -43007.49466960
  entropy T*S    EENTRO =        -0.31201788
  eigenvalues    EBANDS =     -7928.02367878
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.04750406 eV

  energy without entropy =     -958.73548617  energy(sigma->0) =     -958.89149512


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4837: real time      0.4869
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     82.1995: real time     83.0524
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.3812: real time      2.4074
    MIXING:  cpu time      0.0330: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     85.1042: real time     85.9868

 eigenvalue-minimisations  :  7856
 total energy-change (2. order) : 0.7226988E+00  (-0.5679414E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1108413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.849882     -2.856104 electrons x Angstroem
 Tr[quadrupol]     -9899.821558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193700 eV
 added-field ion interaction         63.836204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15613E+01    rms(broyden)= 0.15613E+01
  rms(prec ) = 0.19066E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3989
  1.5845  1.5379  1.5379  1.2357  1.2357  0.8140  0.8140  0.5172  0.5172  0.5346
  0.5346  0.4099  0.4099  0.3442  0.3442  0.2545  0.2545  0.3252  0.3252  0.1761
  0.1761  0.2982  0.2745  0.2745  0.0016  0.2324  0.1687  0.1687  0.1733  0.1733
  0.1910  0.1910  0.1489  0.1489  0.1531  0.0503  0.0863  0.0863  0.1075  0.0867
  0.0867  0.0827  0.0827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.35690945
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696480.99489905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1705.22545431
  PAW double counting   =     42922.63852221   -43022.59758195
  entropy T*S    EENTRO =        -0.40782806
  eigenvalues    EBANDS =     -7929.65193600
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -958.32480525 eV

  energy without entropy =     -957.91697719  energy(sigma->0) =     -958.12089122


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4782: real time      0.4817
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     76.9571: real time     77.7583
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.3567: real time      2.3792
    MIXING:  cpu time      0.0330: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     79.8349: real time     80.6625

 eigenvalue-minimisations  :  7280
 total energy-change (2. order) : 0.3029849E+00  (-0.4201747E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0999513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.856228     -2.877431 electrons x Angstroem
 Tr[quadrupol]     -9900.033143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196604 eV
 added-field ion interaction         64.312871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15055E+01    rms(broyden)= 0.15055E+01
  rms(prec ) = 0.18358E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4169
  1.6046  1.5130  1.5130  1.4278  1.4278  0.8724  0.8724  0.5710  0.5710  0.5301
  0.5301  0.5357  0.5357  0.3538  0.3538  0.2570  0.2570  0.1821  0.1821  0.3267
  0.3267  0.3020  0.3020  0.2840  0.2840  0.0088  0.2377  0.1800  0.1800  0.1591
  0.1591  0.1863  0.1863  0.1488  0.1488  0.1569  0.0474  0.0904  0.0904  0.1054
  0.0816  0.0816  0.0906  0.0906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.83067287
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696483.38814911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1705.21694420
  PAW double counting   =     42924.45397982   -43024.38642922
  entropy T*S    EENTRO =        -0.37662749
  eigenvalues    EBANDS =     -7927.47876525
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -958.02182034 eV

  energy without entropy =     -957.64519285  energy(sigma->0) =     -957.83350659


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4834: real time      0.4869
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     82.3781: real time     83.1839
       DOS:  cpu time      0.0267: real time      0.0269
    CHARGE:  cpu time      2.3231: real time      2.3467
    MIXING:  cpu time      0.0346: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     85.2508: real time     86.0842

 eigenvalue-minimisations  :  7912
 total energy-change (2. order) :-0.6187314E-01  (-0.9436284E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0741883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901504     -3.029586 electrons x Angstroem
 Tr[quadrupol]     -9899.383099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217946 eV
 added-field ion interaction         67.713666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18143E+01    rms(broyden)= 0.18143E+01
  rms(prec ) = 0.22804E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  1.5882  1.4196  1.4196  1.3298  1.3298  0.7877  0.7023  0.7023  0.5384  0.5384
  0.5556  0.5556  0.3989  0.3989  0.0111  0.2913  0.2913  0.2798  0.2798  0.1785
  0.1785  0.3090  0.3090  0.3014  0.1578  0.1578  0.1990  0.1990  0.2084  0.2084
  0.1673  0.1673  0.0949  0.0949  0.0822  0.0822  0.1061  0.0980  0.0980  0.1867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.21012553
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696481.90969543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1705.36848592
  PAW double counting   =     42940.15302036   -43040.01108198
  entropy T*S    EENTRO =        -0.39332354
  eigenvalues    EBANDS =     -7932.60777819
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -958.08369348 eV

  energy without entropy =     -957.69036995  energy(sigma->0) =     -957.88703172


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4814: real time      0.4855
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     86.3603: real time     87.1820
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.4159: real time      2.4383
    MIXING:  cpu time      0.0317: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     89.2965: real time     90.1449

 eigenvalue-minimisations  :  8320
 total energy-change (2. order) :-0.8919479E+01  (-0.1052626E+01)
 number of electron     480.0000003 magnetization 
 augmentation part       14.0554843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.141397     -3.835766 electrons x Angstroem
 Tr[quadrupol]     -9896.894676

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.349371 eV
 added-field ion interaction         85.732422 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37098E+01    rms(broyden)= 0.37098E+01
  rms(prec ) = 0.50616E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  1.5724  1.4625  1.4625  1.3335  1.3335  0.7048  0.7048  0.7357  0.6686  0.5289
  0.5289  0.4951  0.3846  0.3846  0.3345  0.3345  0.0304  0.2983  0.2983  0.3136
  0.3136  0.3088  0.2559  0.2559  0.1556  0.1556  0.1574  0.1574  0.2010  0.2010
  0.1803  0.1803  0.1534  0.1534  0.0974  0.0974  0.0826  0.0826  0.1025  0.1025
  0.0974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.09745671
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696480.82574611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.68814452
  PAW double counting   =     42889.47433218   -42989.39935532
  entropy T*S    EENTRO =        -0.39872121
  eigenvalues    EBANDS =     -7959.74583718
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -967.00317255 eV

  energy without entropy =     -966.60445134  energy(sigma->0) =     -966.80381195


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4826: real time      0.4859
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     74.3590: real time     75.0635
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.3541: real time      2.3777
    MIXING:  cpu time      0.0325: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     77.2357: real time     77.9673

 eigenvalue-minimisations  :  6992
 total energy-change (2. order) : 0.6218240E+01  (-0.4082788E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.0286358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.091118     -3.666801 electrons x Angstroem
 Tr[quadrupol]     -9897.287828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319269 eV
 added-field ion interaction         81.955929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26952E+01    rms(broyden)= 0.26952E+01
  rms(prec ) = 0.35577E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4273
  1.5651  1.4759  1.4759  1.3298  1.3298  0.9123  0.7066  0.7066  0.5730  0.5730
  0.6184  0.4874  0.3963  0.3963  0.3855  0.3855  0.2995  0.2995  0.1654  0.1654
  0.0056  0.3101  0.3101  0.3000  0.2247  0.2247  0.2197  0.2197  0.1580  0.1580
  0.1827  0.1827  0.1798  0.1798  0.1780  0.0969  0.0969  0.1057  0.1005  0.0862
  0.0862  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       310.35106501
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696474.32054898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.57733655
  PAW double counting   =     42870.37264872   -42970.35322015
  entropy T*S    EENTRO =        -0.38536702
  eigenvalues    EBANDS =     -7956.13340015
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -960.78493217 eV

  energy without entropy =     -960.39956515  energy(sigma->0) =     -960.59224866


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4827: real time      0.4863
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     82.9378: real time     83.7076
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.3750: real time      2.3966
    MIXING:  cpu time      0.0330: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     85.8342: real time     86.6295

 eigenvalue-minimisations  :  7968
 total energy-change (2. order) : 0.2127500E+01  (-0.3169964E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.0512451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.056130     -3.549220 electrons x Angstroem
 Tr[quadrupol]     -9898.799808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299122 eV
 added-field ion interaction         79.327899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23483E+01    rms(broyden)= 0.23483E+01
  rms(prec ) = 0.29680E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4301
  1.5711  1.4785  1.4785  1.3285  1.3285  0.9236  0.6843  0.6843  0.6468  0.5775
  0.5775  0.5122  0.5122  0.4781  0.3771  0.3771  0.3504  0.3504  0.0022  0.1687
  0.1687  0.2604  0.2604  0.3025  0.2858  0.2858  0.2285  0.2285  0.1575  0.1575
  0.2062  0.2062  0.1689  0.1689  0.1677  0.1677  0.0986  0.0986  0.0807  0.0989
  0.0989  0.0915  0.0961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       307.74318299
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696469.98652431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.32581916
  PAW double counting   =     42867.43435617   -42967.34222136
  entropy T*S    EENTRO =        -0.35820829
  eigenvalues    EBANDS =     -7955.58039012
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -958.65743191 eV

  energy without entropy =     -958.29922362  energy(sigma->0) =     -958.47832776


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4832: real time      0.4866
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     77.7823: real time     78.5098
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.3684: real time      2.3912
    MIXING:  cpu time      0.0335: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     80.6738: real time     81.4278

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) : 0.1566276E+01  (-0.2281658E+00)
 number of electron     480.0000003 magnetization 
 augmentation part       14.0733653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.054281     -3.543005 electrons x Angstroem
 Tr[quadrupol]     -9897.707303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298075 eV
 added-field ion interaction         79.188981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20394E+01    rms(broyden)= 0.20394E+01
  rms(prec ) = 0.25066E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4389
  1.5908  1.5908  1.3845  1.3845  1.3330  0.9114  0.7752  0.7752  0.6702  0.6702
  0.6225  0.5382  0.5382  0.4539  0.3995  0.3995  0.3792  0.3792  0.3011  0.3011
  0.0025  0.1630  0.1630  0.2832  0.2832  0.2722  0.2245  0.2245  0.2254  0.2254
  0.1585  0.1585  0.1894  0.1894  0.1847  0.1623  0.1383  0.0966  0.0966  0.1032
  0.1032  0.0827  0.0827  0.1000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       307.60531148
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696450.49257169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.32277948
  PAW double counting   =     42876.53094052   -42976.44772034
  entropy T*S    EENTRO =        -0.27800168
  eigenvalues    EBANDS =     -7973.43844754
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -957.09115592 eV

  energy without entropy =     -956.81315424  energy(sigma->0) =     -956.95215508


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4804: real time      0.4839
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     82.5467: real time     83.5208
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3440: real time      2.3668
    MIXING:  cpu time      0.0351: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time     85.4121: real time     86.4128

 eigenvalue-minimisations  :  7880
 total energy-change (2. order) : 0.1244664E+01  (-0.1553386E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0591585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.081728     -3.635245 electrons x Angstroem
 Tr[quadrupol]     -9896.738381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.313798 eV
 added-field ion interaction         81.250617 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14105E+01    rms(broyden)= 0.14105E+01
  rms(prec ) = 0.18697E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4585
  1.6007  1.6007  1.3539  1.2548  1.2548  0.8720  0.8720  0.7494  0.7494  0.6813
  0.6813  0.4799  0.4799  0.3779  0.3779  0.4003  0.4003  0.3752  0.3093  0.3093
  0.2631  0.2631  0.2839  0.2839  0.1454  0.1454  0.1850  0.1850  0.0514  0.1630
  0.1630  0.1748  0.1425  0.1425  0.1045  0.1045  0.0879  0.0879  0.0762  0.1048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       309.65122495
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696433.10757869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.17752383
  PAW double counting   =     42876.50978604   -42976.37373785
  entropy T*S    EENTRO =        -0.41556998
  eigenvalues    EBANDS =     -7991.39469427
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.84649214 eV

  energy without entropy =     -955.43092215  energy(sigma->0) =     -955.63870715


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4857: real time      0.4890
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     81.5666: real time     82.3261
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.3349: real time      2.3575
    MIXING:  cpu time      0.0327: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     84.4257: real time     85.2113

 eigenvalue-minimisations  :  7848
 total energy-change (2. order) : 0.2020474E+01  (-0.9165973E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1295234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.028657     -3.456893 electrons x Angstroem
 Tr[quadrupol]     -9903.629774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.283762 eV
 added-field ion interaction         77.264312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11623E+01    rms(broyden)= 0.11623E+01
  rms(prec ) = 0.12652E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4645
  1.6996  1.6996  1.3851  1.1919  1.1919  0.9972  0.9972  0.6443  0.6443  0.6461
  0.6461  0.6230  0.6230  0.3716  0.3716  0.3970  0.3970  0.4002  0.3546  0.3546
  0.2931  0.2931  0.2416  0.2416  0.0419  0.1468  0.1468  0.2067  0.2067  0.2013
  0.2013  0.1705  0.1705  0.1551  0.1551  0.0889  0.0889  0.0744  0.0888  0.0888
  0.1072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       305.69495616
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696493.94024814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1705.84695370
  PAW double counting   =     43005.45271383   -43105.33430068
  entropy T*S    EENTRO =        -0.25046166
  eigenvalues    EBANDS =     -7926.40218557
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.82601850 eV

  energy without entropy =     -953.57555685  energy(sigma->0) =     -953.70078767


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4841
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     74.0572: real time     74.7437
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.4149: real time      2.4371
    MIXING:  cpu time      0.0316: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     76.9903: real time     77.7030

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) : 0.2481574E+00  (-0.4302271E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0400192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.037716     -3.487338 electrons x Angstroem
 Tr[quadrupol]     -9907.898067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.288782 eV
 added-field ion interaction         77.944776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88553E+00    rms(broyden)= 0.88553E+00
  rms(prec ) = 0.11261E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4700
  1.6962  1.6962  1.3776  1.2209  1.2209  0.9709  0.9709  0.7857  0.6587  0.6587
  0.6624  0.6624  0.6357  0.4663  0.4663  0.4050  0.4050  0.3670  0.3670  0.3949
  0.2839  0.2839  0.2505  0.2505  0.2760  0.2760  0.0389  0.1490  0.1490  0.1805
  0.1805  0.1657  0.1640  0.1640  0.1510  0.1510  0.0877  0.0877  0.0737  0.0917
  0.0917  0.1032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       306.37039949
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696541.16165031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1706.90106509
  PAW double counting   =     43108.74488939   -43208.63765721
  entropy T*S    EENTRO =        -0.36810560
  eigenvalues    EBANDS =     -7880.53335579
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.57786108 eV

  energy without entropy =     -953.20975548  energy(sigma->0) =     -953.39380828


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4840: real time      0.4872
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     78.4837: real time     79.2181
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.3597: real time      2.3818
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     81.3658: real time     82.1258

 eigenvalue-minimisations  :  7480
 total energy-change (2. order) : 0.5500915E+00  (-0.7415714E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0622122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.021502     -3.432848 electrons x Angstroem
 Tr[quadrupol]     -9912.842017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279828 eV
 added-field ion interaction         76.726894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55938E+00    rms(broyden)= 0.55938E+00
  rms(prec ) = 0.70688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4830
  1.7076  1.7076  1.1973  1.1973  1.3160  1.2167  1.2167  0.7570  0.7570  0.6823
  0.6823  0.6834  0.6834  0.5061  0.5061  0.4125  0.4125  0.3637  0.3637  0.3636
  0.3636  0.2894  0.2894  0.2528  0.2528  0.2865  0.2545  0.0394  0.1514  0.1514
  0.1860  0.1860  0.1670  0.1648  0.1648  0.1507  0.1507  0.0876  0.0876  0.0737
  0.0904  0.0904  0.1049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       305.16147140
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696586.22902259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.45990442
  PAW double counting   =     43163.47778254   -43263.38806094
  entropy T*S    EENTRO =        -0.33629042
  eigenvalues    EBANDS =     -7834.28010780
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.02776954 eV

  energy without entropy =     -952.69147912  energy(sigma->0) =     -952.85962433


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4861: real time      0.4896
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     85.8825: real time     86.9626
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.3329: real time      2.3544
    MIXING:  cpu time      0.0334: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     88.7418: real time     89.8472

 eigenvalue-minimisations  :  8272
 total energy-change (2. order) : 0.3180058E+00  (-0.7676929E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0762075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.035920     -3.481302 electrons x Angstroem
 Tr[quadrupol]     -9918.083070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.287783 eV
 added-field ion interaction         77.809868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56672E+00    rms(broyden)= 0.56672E+00
  rms(prec ) = 0.66386E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4977
  1.6664  1.6664  1.6784  1.3839  1.2735  1.2735  1.0045  1.0045  0.7381  0.7381
  0.6557  0.6557  0.6005  0.6005  0.4904  0.4904  0.4498  0.4498  0.3630  0.3630
  0.3517  0.3517  0.2824  0.2824  0.2525  0.2525  0.2821  0.2511  0.0385  0.1494
  0.1494  0.1842  0.1842  0.1546  0.1546  0.1660  0.1660  0.1638  0.0874  0.0874
  0.0734  0.0914  0.0914  0.1039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       306.23648991
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696630.33082536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1707.80494908
  PAW double counting   =     43203.61137844   -43303.49464271
  entropy T*S    EENTRO =        -0.30520969
  eigenvalues    EBANDS =     -7791.33845724
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.70976373 eV

  energy without entropy =     -952.40455405  energy(sigma->0) =     -952.55715889


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4839: real time      0.4872
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     81.3501: real time     82.1070
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.3578: real time      2.3797
    MIXING:  cpu time      0.0330: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     84.2314: real time     85.0138

 eigenvalue-minimisations  :  7800
 total energy-change (2. order) : 0.2815001E+00  (-0.1684102E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0498163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.038771     -3.490883 electrons x Angstroem
 Tr[quadrupol]     -9925.166396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.289370 eV
 added-field ion interaction         78.024014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62288E+00    rms(broyden)= 0.62288E+00
  rms(prec ) = 0.75917E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5134
  1.8321  1.6274  1.6274  1.2970  1.2970  1.0824  1.0824  1.0091  0.7560  0.7560
  0.6405  0.6405  0.5989  0.5989  0.5231  0.5231  0.4196  0.4196  0.3692  0.3692
  0.3054  0.3054  0.2417  0.2417  0.2000  0.2000  0.1839  0.1839  0.0282  0.1393
  0.1393  0.1510  0.1510  0.0533  0.0904  0.0904  0.0709  0.0821  0.1121  0.0955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       306.44905009
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696694.86008197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.48574919
  PAW double counting   =     43264.41323357   -43364.27445448
  entropy T*S    EENTRO =        -0.29239770
  eigenvalues    EBANDS =     -7727.45591619
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.42826364 eV

  energy without entropy =     -952.13586594  energy(sigma->0) =     -952.28206479


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4864: real time      0.4897
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     79.1352: real time     79.8705
       DOS:  cpu time      0.0066: real time      0.0067
    CHARGE:  cpu time      2.3619: real time      2.3834
    MIXING:  cpu time      0.0310: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     82.0263: real time     82.7867

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.3639517E+00  (-0.1252432E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0733215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.031853     -3.467634 electrons x Angstroem
 Tr[quadrupol]     -9931.091056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.285528 eV
 added-field ion interaction         77.504373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36259E+00    rms(broyden)= 0.36258E+00
  rms(prec ) = 0.43151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5318
  1.7604  1.7604  1.7526  1.3069  1.3069  1.2653  1.2653  0.8759  0.8759  0.8722
  0.6317  0.6317  0.6865  0.6865  0.5944  0.4581  0.4581  0.4159  0.4159  0.3640
  0.3640  0.3051  0.3051  0.2393  0.2393  0.0278  0.2010  0.2010  0.1831  0.1831
  0.1381  0.1381  0.1508  0.1508  0.0531  0.0875  0.0875  0.0709  0.0801  0.1111
  0.1034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       305.93325036
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696748.37409010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.84868461
  PAW double counting   =     43306.33731404   -43406.14155087
  entropy T*S    EENTRO =        -0.27172615
  eigenvalues    EBANDS =     -7673.50274771
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.06431197 eV

  energy without entropy =     -951.79258582  energy(sigma->0) =     -951.92844889


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4859: real time      0.4894
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     77.9758: real time     78.7143
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      2.3521: real time      2.3730
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     80.8548: real time     81.6180

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) : 0.2948777E+00  (-0.2646019E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0821732 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.019563     -3.426333 electrons x Angstroem
 Tr[quadrupol]     -9938.043923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278767 eV
 added-field ion interaction         76.581273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26480E+00    rms(broyden)= 0.26480E+00
  rms(prec ) = 0.30829E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5427
  1.8093  1.8093  1.7755  1.3651  1.3651  1.2525  1.2525  0.8678  0.8678  0.8569
  0.8569  0.6276  0.6276  0.7076  0.7076  0.5022  0.5022  0.4323  0.4323  0.4082
  0.3523  0.3523  0.3086  0.3086  0.2420  0.2420  0.2035  0.2035  0.1804  0.1804
  0.0275  0.1421  0.1421  0.0528  0.1443  0.1443  0.0898  0.0898  0.0703  0.0813
  0.1050  0.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       305.01691154
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696806.99602530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.94278835
  PAW double counting   =     43303.95317477   -43403.69825521
  entropy T*S    EENTRO =        -0.24662792
  eigenvalues    EBANDS =     -7613.84795435
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.76943428 eV

  energy without entropy =     -951.52280636  energy(sigma->0) =     -951.64612032


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4910
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     77.6034: real time     78.3338
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.3342: real time      2.3557
    MIXING:  cpu time      0.0332: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     80.4647: real time     81.2200

 eigenvalue-minimisations  :  7360
 total energy-change (2. order) : 0.1535094E+00  (-0.1105210E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0810886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.022113     -3.434902 electrons x Angstroem
 Tr[quadrupol]     -9943.135675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.280163 eV
 added-field ion interaction         76.772799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26572E+00    rms(broyden)= 0.26572E+00
  rms(prec ) = 0.31567E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  1.9469  1.9469  1.7258  1.3424  1.3424  1.2571  1.2571  1.2328  0.9666  0.9666
  0.8144  0.8144  0.6243  0.6243  0.5918  0.5918  0.5468  0.4516  0.4516  0.4312
  0.4312  0.3525  0.3525  0.3077  0.3077  0.2407  0.2407  0.0271  0.1805  0.1805
  0.1953  0.1953  0.1422  0.1422  0.0530  0.1451  0.1451  0.0868  0.0868  0.1123
  0.1123  0.0706  0.0787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       305.20704127
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696850.78267509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.02782624
  PAW double counting   =     43300.37321072   -43400.09528674
  entropy T*S    EENTRO =        -0.25182903
  eigenvalues    EBANDS =     -7570.20076606
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.61592483 eV

  energy without entropy =     -951.36409581  energy(sigma->0) =     -951.49001032


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4901
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     80.8146: real time     81.5681
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.3782: real time      2.3995
    MIXING:  cpu time      0.0333: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     83.7190: real time     84.4974

 eigenvalue-minimisations  :  7776
 total energy-change (2. order) : 0.2143994E+00  (-0.7789397E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0883742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.017325     -3.418812 electrons x Angstroem
 Tr[quadrupol]     -9950.289205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277545 eV
 added-field ion interaction         76.413171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21011E+00    rms(broyden)= 0.21011E+00
  rms(prec ) = 0.24546E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5803
  2.1057  2.1057  1.7040  1.6204  1.3606  1.3606  1.2677  1.2677  0.9468  0.9468
  0.8177  0.8177  0.6281  0.6281  0.6801  0.6358  0.6358  0.4908  0.4908  0.4142
  0.4121  0.4121  0.3662  0.3662  0.3034  0.3034  0.2420  0.2420  0.2013  0.2013
  0.1814  0.1814  0.0281  0.1440  0.1440  0.0531  0.1404  0.1404  0.0882  0.0882
  0.1100  0.1100  0.0701  0.0792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       304.85003179
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696910.00033942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.13689229
  PAW double counting   =     43289.67419868   -43389.38276472
  entropy T*S    EENTRO =        -0.23482634
  eigenvalues    EBANDS =     -7510.55127157
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.40152544 eV

  energy without entropy =     -951.16669910  energy(sigma->0) =     -951.28411227


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4929: real time      0.4962
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     79.0916: real time     79.8331
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.3572: real time      2.3772
    MIXING:  cpu time      0.0336: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time     81.9825: real time     82.7475

 eigenvalue-minimisations  :  7512
 total energy-change (2. order) : 0.1940018E+00  (-0.6736443E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0967437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.015596     -3.413003 electrons x Angstroem
 Tr[quadrupol]     -9957.357774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276602 eV
 added-field ion interaction         76.283324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16620E+00    rms(broyden)= 0.16620E+00
  rms(prec ) = 0.18465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5878
  2.0988  2.0988  1.7387  1.5383  1.4998  1.4998  1.1045  0.9165  0.9165  0.9288
  0.6131  0.6131  0.7184  0.7184  0.6933  0.6933  0.4553  0.4553  0.4774  0.4774
  0.4203  0.3279  0.3279  0.2535  0.2535  0.0229  0.2071  0.2071  0.0497  0.0497
  0.1284  0.1284  0.0711  0.0711  0.0819  0.1383  0.1383  0.1153  0.1153  0.1497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       304.72112776
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -696968.32034286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.21329648
  PAW double counting   =     43276.25023088   -43375.96458373
  entropy T*S    EENTRO =        -0.20288864
  eigenvalues    EBANDS =     -7452.01091733
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.20752359 eV

  energy without entropy =     -951.00463496  energy(sigma->0) =     -951.10607928


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4906: real time      0.4942
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     78.3286: real time     79.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3482: real time      2.3702
    MIXING:  cpu time      0.0320: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time     81.2058: real time     82.0425

 eigenvalue-minimisations  :  7400
 total energy-change (2. order) : 0.1291608E+00  (-0.4711579E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0933266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.016396     -3.415689 electrons x Angstroem
 Tr[quadrupol]     -9962.282545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277038 eV
 added-field ion interaction         76.343361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13862E+00    rms(broyden)= 0.13862E+00
  rms(prec ) = 0.15982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6058
  2.1817  2.1817  1.7781  1.5420  1.5420  1.5288  1.0896  0.9759  0.9759  0.9442
  0.9442  0.8721  0.7286  0.7286  0.6014  0.6014  0.4660  0.4660  0.5094  0.4871
  0.4871  0.3889  0.3279  0.3279  0.2439  0.2439  0.2013  0.2013  0.0223  0.1279
  0.1279  0.1400  0.1400  0.1497  0.1159  0.1159  0.0500  0.0500  0.0828  0.0828
  0.0665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       304.78072896
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697008.37313093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.29372068
  PAW double counting   =     43272.99272656   -43372.71717992
  entropy T*S    EENTRO =        -0.21047103
  eigenvalues    EBANDS =     -7411.95131095
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.07836279 eV

  energy without entropy =     -950.86789176  energy(sigma->0) =     -950.97312727


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4948: real time      0.4983
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     77.5004: real time     78.2233
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3374: real time      2.3585
    MIXING:  cpu time      0.0320: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time     80.3703: real time     81.1181

 eigenvalue-minimisations  :  7312
 total energy-change (2. order) : 0.1235286E+00  (-0.2768341E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1050319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.008492     -3.389128 electrons x Angstroem
 Tr[quadrupol]     -9968.337920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272746 eV
 added-field ion interaction         75.749701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13187E+00    rms(broyden)= 0.13187E+00
  rms(prec ) = 0.15316E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  2.3988  2.3988  1.8132  1.7085  1.7085  1.5164  1.5164  1.0759  1.0759  0.9310
  0.9310  0.8563  0.7340  0.7340  0.6974  0.6087  0.6087  0.4720  0.4720  0.5087
  0.4673  0.4673  0.3847  0.3193  0.3193  0.2300  0.2300  0.0194  0.2006  0.2006
  0.0480  0.1278  0.1278  0.0580  0.0650  0.0816  0.0853  0.1107  0.1107  0.1387
  0.1387  0.1520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       304.19136089
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697056.76429246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.32580075
  PAW double counting   =     43268.18149470   -43367.90981006
  entropy T*S    EENTRO =        -0.16854937
  eigenvalues    EBANDS =     -7362.91739250
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.95483420 eV

  energy without entropy =     -950.78628483  energy(sigma->0) =     -950.87055952


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4925: real time      0.4957
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     76.9771: real time     77.7095
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.3125: real time      2.3337
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     79.8227: real time     80.5797

 eigenvalue-minimisations  :  7296
 total energy-change (2. order) : 0.1697076E+00  (-0.5579318E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1002315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.006829     -3.383538 electrons x Angstroem
 Tr[quadrupol]     -9976.503927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.271847 eV
 added-field ion interaction         75.624762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97192E-01    rms(broyden)= 0.97192E-01
  rms(prec ) = 0.11624E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  2.2956  2.2956  2.1928  1.6768  1.6768  1.4190  1.3616  1.3616  1.0922  0.9406
  0.9406  0.8740  0.7312  0.7312  0.7390  0.7390  0.6187  0.6187  0.4720  0.4720
  0.4672  0.4672  0.4077  0.3482  0.3482  0.2912  0.2288  0.2288  0.0190  0.2032
  0.2032  0.0439  0.0627  0.0627  0.1165  0.1165  0.0816  0.0891  0.1209  0.1209
  0.1369  0.1369  0.1510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       304.06732080
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697121.74041756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.42243938
  PAW double counting   =     43267.96472025   -43367.69579697
  entropy T*S    EENTRO =        -0.18029964
  eigenvalues    EBANDS =     -7297.72964672
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.78512662 eV

  energy without entropy =     -950.60482698  energy(sigma->0) =     -950.69497680


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4920: real time      0.4960
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     76.1044: real time     76.8465
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3157: real time      2.3372
    MIXING:  cpu time      0.0332: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time     78.9512: real time     79.7191

 eigenvalue-minimisations  :  7048
 total energy-change (2. order) : 0.5488919E-01  (-0.2544192E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1013349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.005406     -3.378757 electrons x Angstroem
 Tr[quadrupol]     -9979.631337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.271079 eV
 added-field ion interaction         75.517908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86744E-01    rms(broyden)= 0.86744E-01
  rms(prec ) = 0.10872E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  2.6494  2.2031  2.2031  1.6058  1.5989  1.5989  1.5557  1.5557  1.0719  1.0719
  0.8866  0.8866  0.8400  0.7451  0.7451  0.7270  0.6080  0.6080  0.6146  0.4898
  0.4898  0.4674  0.4674  0.4526  0.3466  0.3466  0.3002  0.2193  0.2193  0.0176
  0.2030  0.2030  0.0401  0.0629  0.0629  0.1085  0.1085  0.1234  0.1234  0.0799
  0.0887  0.1360  0.1360  0.1530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.96123424
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697146.50507887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.46350901
  PAW double counting   =     43268.39631163   -43368.12305573
  entropy T*S    EENTRO =        -0.17437834
  eigenvalues    EBANDS =     -7272.85533321
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.73023743 eV

  energy without entropy =     -950.55585909  energy(sigma->0) =     -950.64304826


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4864: real time      0.4899
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     76.6871: real time     77.4200
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.3257: real time      2.3464
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     79.5413: real time     80.2988

 eigenvalue-minimisations  :  7224
 total energy-change (2. order) : 0.1264936E+00  (-0.1722897E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1014299 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.999157     -3.357756 electrons x Angstroem
 Tr[quadrupol]     -9987.458968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267720 eV
 added-field ion interaction         75.048507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78977E-01    rms(broyden)= 0.78977E-01
  rms(prec ) = 0.10362E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  3.7559  2.2919  2.0173  2.0173  1.6145  1.6145  1.3515  1.3015  0.9921  0.9921
  0.9986  0.7875  0.7875  0.6948  0.6948  0.6853  0.6004  0.5340  0.5340  0.4831
  0.4530  0.4530  0.3611  0.3611  0.2184  0.2184  0.2155  0.1366  0.1366  0.0222
  0.1815  0.1641  0.1457  0.0492  0.0492  0.1041  0.0899  0.0726  0.0726  0.0719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.49519288
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697206.73975265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.53167673
  PAW double counting   =     43264.85578249   -43364.57673032
  entropy T*S    EENTRO =        -0.16872300
  eigenvalues    EBANDS =     -7212.10774386
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.60374387 eV

  energy without entropy =     -950.43502088  energy(sigma->0) =     -950.51938238


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4896: real time      0.4933
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     75.6010: real time     76.3075
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3125: real time      2.3340
    MIXING:  cpu time      0.0316: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     78.4404: real time     79.1723

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) : 0.2223467E+00  (-0.8683554E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1108394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.974202     -3.273892 electrons x Angstroem
 Tr[quadrupol]    -10006.239635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254514 eV
 added-field ion interaction         73.174096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11905E+00    rms(broyden)= 0.11905E+00
  rms(prec ) = 0.16415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7314
  4.4103  2.2852  1.9486  1.9486  1.6119  1.6119  1.5159  1.3259  1.0441  1.0441
  0.8990  0.8990  0.7936  0.7936  0.7320  0.7320  0.6818  0.6515  0.5018  0.5018
  0.4959  0.4959  0.4695  0.3518  0.2822  0.2313  0.2313  0.2138  0.1357  0.1357
  0.1828  0.0231  0.1619  0.1443  0.0476  0.0476  0.1016  0.0937  0.0607  0.0721
  0.0743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.63398832
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697347.77971724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67429006
  PAW double counting   =     43261.77103390   -43361.48332017
  entropy T*S    EENTRO =        -0.12508101
  eigenvalues    EBANDS =     -7069.17914486
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.38139715 eV

  energy without entropy =     -950.25631615  energy(sigma->0) =     -950.31885665


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4911: real time      0.4944
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     74.0161: real time     74.7105
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.2952: real time      2.3158
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     76.8389: real time     77.5575

 eigenvalue-minimisations  :  6944
 total energy-change (2. order) : 0.6225331E-01  (-0.5713910E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1126687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.963985     -3.239559 electrons x Angstroem
 Tr[quadrupol]    -10013.304236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249203 eV
 added-field ion interaction         72.406716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12196E+00    rms(broyden)= 0.12196E+00
  rms(prec ) = 0.16937E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  4.3385  2.2689  1.9961  1.9961  1.5880  1.5880  1.5424  1.3497  1.0691  1.0691
  0.8807  0.8807  0.7632  0.7632  0.6985  0.6985  0.7272  0.7272  0.4723  0.4723
  0.5395  0.5395  0.4696  0.4696  0.3625  0.2444  0.2444  0.2645  0.2114  0.1809
  0.1364  0.1364  0.0207  0.1618  0.1296  0.1296  0.0503  0.0503  0.0496  0.0712
  0.0712  0.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.87191816
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697399.48015526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.73918370
  PAW double counting   =     43262.66780328   -43362.38633048
  entropy T*S    EENTRO =        -0.11913536
  eigenvalues    EBANDS =     -7016.71898172
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.31914384 eV

  energy without entropy =     -950.20000848  energy(sigma->0) =     -950.25957616


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4899: real time      0.4938
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     78.1841: real time     78.9383
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.3205: real time      2.3432
    MIXING:  cpu time      0.0341: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     81.0341: real time     81.8152

 eigenvalue-minimisations  :  7392
 total energy-change (2. order) : 0.5020157E-01  (-0.1364760E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1146905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.953858     -3.205527 electrons x Angstroem
 Tr[quadrupol]    -10019.755717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243995 eV
 added-field ion interaction         71.646078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12658E+00    rms(broyden)= 0.12658E+00
  rms(prec ) = 0.17798E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  4.5685  2.3917  2.0265  2.0265  1.6289  1.6289  1.4324  1.3995  1.1349  1.1349
  0.9347  0.9347  0.8664  0.8664  0.7744  0.7744  0.7393  0.7393  0.6957  0.6496
  0.4996  0.4996  0.4916  0.4916  0.4783  0.3340  0.2463  0.2463  0.2458  0.2075
  0.2075  0.1408  0.1408  0.1644  0.0250  0.1388  0.0463  0.0463  0.1054  0.0892
  0.0655  0.0655  0.0744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       300.11648841
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697445.52916960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.76480289
  PAW double counting   =     43260.86473561   -43360.58556655
  entropy T*S    EENTRO =        -0.11106949
  eigenvalues    EBANDS =     -6969.89571737
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.26894227 eV

  energy without entropy =     -950.15787278  energy(sigma->0) =     -950.21340753


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4955: real time      0.4993
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     77.2697: real time     78.0022
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.3229: real time      2.3442
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     80.1290: real time     80.8869

 eigenvalue-minimisations  :  7352
 total energy-change (2. order) : 0.7358597E-01  (-0.2380898E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1134051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.936472     -3.147099 electrons x Angstroem
 Tr[quadrupol]    -10030.281759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235181 eV
 added-field ion interaction         70.340156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12287E+00    rms(broyden)= 0.12287E+00
  rms(prec ) = 0.17013E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  4.8803  2.6459  2.0406  2.0406  1.7416  1.7416  1.3490  1.3490  1.4148  1.0893
  1.0893  1.0842  0.8659  0.8659  0.8271  0.8271  0.7198  0.7198  0.7074  0.6460
  0.5256  0.5256  0.5521  0.5433  0.4746  0.4746  0.3524  0.3524  0.2272  0.2272
  0.2107  0.1386  0.1386  0.1834  0.0216  0.1602  0.1425  0.0481  0.0481  0.1050
  0.0909  0.0617  0.0740  0.0740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.81938028
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697519.25354660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.80830124
  PAW double counting   =     43260.05393163   -43359.77622956
  entropy T*S    EENTRO =        -0.11372183
  eigenvalues    EBANDS =     -6894.84002532
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.19535631 eV

  energy without entropy =     -950.08163448  energy(sigma->0) =     -950.13849539


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4858: real time      0.4891
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     76.9144: real time     77.6378
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.3683: real time      2.3898
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     79.8076: real time     80.5561

 eigenvalue-minimisations  :  7344
 total energy-change (2. order) : 0.7484644E-01  (-0.4313386E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1124666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907846     -3.050897 electrons x Angstroem
 Tr[quadrupol]    -10045.468839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221023 eV
 added-field ion interaction         68.189979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12733E+00    rms(broyden)= 0.12733E+00
  rms(prec ) = 0.17136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  3.4969  2.9397  2.0324  2.0324  1.7665  1.7665  1.5377  1.5377  1.0850  1.0850
  0.9158  0.9158  0.9683  0.9683  0.7341  0.7341  0.7122  0.7122  0.6332  0.6332
  0.5160  0.5160  0.4408  0.4408  0.2759  0.2759  0.3155  0.2301  0.0206  0.1349
  0.1349  0.0468  0.0529  0.0529  0.1797  0.1797  0.1429  0.1429  0.0784  0.0923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.68336176
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697623.77768976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.87327838
  PAW double counting   =     43261.53429128   -43361.26224873
  entropy T*S    EENTRO =        -0.11353794
  eigenvalues    EBANDS =     -6788.16451871
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.12050987 eV

  energy without entropy =     -950.00697193  energy(sigma->0) =     -950.06374090


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4868: real time      0.4904
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     76.9507: real time     77.6736
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.3265: real time      2.3469
    MIXING:  cpu time      0.0313: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time     79.8019: real time     80.5492

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) : 0.3248824E-01  (-0.3223877E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1115259 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886901     -2.980512 electrons x Angstroem
 Tr[quadrupol]    -10052.060463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210942 eV
 added-field ion interaction         66.616808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13148E+00    rms(broyden)= 0.13148E+00
  rms(prec ) = 0.17675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  4.0562  2.9011  2.0132  2.0132  1.7541  1.7541  1.6676  1.6676  1.0661  1.0661
  1.0542  1.0542  0.8246  0.8246  0.8846  0.8846  0.7099  0.7099  0.7052  0.7052
  0.6117  0.5151  0.5151  0.4425  0.4425  0.3700  0.2936  0.2936  0.0164  0.1363
  0.1363  0.0509  0.0509  0.0499  0.2191  0.1777  0.1777  0.1413  0.1413  0.0775
  0.0890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.12027171
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697663.65937974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.89822395
  PAW double counting   =     43269.97027686   -43369.71129835
  entropy T*S    EENTRO =        -0.10773223
  eigenvalues    EBANDS =     -6746.70493767
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.08802163 eV

  energy without entropy =     -949.98028940  energy(sigma->0) =     -950.03415552


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4830: real time      0.4866
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     80.6497: real time     81.4227
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.3089: real time      2.3300
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     83.4814: real time     84.2795

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.7509581E-01  (-0.4078934E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1043118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863038     -2.900316 electrons x Angstroem
 Tr[quadrupol]    -10069.031594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199744 eV
 added-field ion interaction         64.824380 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13504E+00    rms(broyden)= 0.13504E+00
  rms(prec ) = 0.16271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8140
  4.0949  2.9098  2.0120  2.0120  1.8583  1.8583  1.6130  1.6130  1.1280  1.0992
  1.0992  0.9778  0.9363  0.9363  0.8388  0.8388  0.7542  0.7542  0.6731  0.6731
  0.6121  0.5642  0.5241  0.5241  0.4365  0.4365  0.3054  0.3054  0.3236  0.2080
  0.1838  0.1838  0.1335  0.1335  0.0186  0.0457  0.0528  0.0528  0.1473  0.1369
  0.0764  0.1014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.33904220
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697783.13450605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.00563890
  PAW double counting   =     43271.74019944   -43371.48663434
  entropy T*S    EENTRO =        -0.12754915
  eigenvalues    EBANDS =     -6625.45567066
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.01292582 eV

  energy without entropy =     -949.88537667  energy(sigma->0) =     -949.94915124


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4861: real time      0.4897
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     73.5907: real time     74.2854
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.2943: real time      2.3160
    MIXING:  cpu time      0.0333: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     76.4124: real time     77.1326

 eigenvalue-minimisations  :  6936
 total energy-change (2. order) : 0.3928849E-01  (-0.2410339E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1024824 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.851261     -2.860738 electrons x Angstroem
 Tr[quadrupol]    -10077.157310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194329 eV
 added-field ion interaction         63.939771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13188E+00    rms(broyden)= 0.13188E+00
  rms(prec ) = 0.15850E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8336
  4.1895  3.1379  2.0069  2.0069  1.8686  1.8686  1.6195  1.6195  1.1309  1.1309
  1.1606  1.0245  1.0245  0.9781  0.9353  0.9353  0.7772  0.7772  0.7604  0.6861
  0.6861  0.5859  0.5859  0.5193  0.5193  0.4637  0.4637  0.3726  0.2649  0.2649
  0.2335  0.1372  0.1372  0.1777  0.1777  0.1460  0.1397  0.0261  0.0415  0.0535
  0.0535  0.0788  0.0788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.45984709
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697836.22337713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.97207395
  PAW double counting   =     43268.53947203   -43368.28293901
  entropy T*S    EENTRO =        -0.12937308
  eigenvalues    EBANDS =     -6571.41589504
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.97363732 eV

  energy without entropy =     -949.84426424  energy(sigma->0) =     -949.90895078


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4790: real time      0.4831
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     80.8352: real time     81.5901
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.2887: real time      2.3097
    MIXING:  cpu time      0.0337: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     83.6423: real time     84.4227

 eigenvalue-minimisations  :  7768
 total energy-change (2. order) : 0.4364498E-01  (-0.6838877E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1010689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.840174     -2.823479 electrons x Angstroem
 Tr[quadrupol]    -10086.399554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189300 eV
 added-field ion interaction         63.107006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13495E+00    rms(broyden)= 0.13495E+00
  rms(prec ) = 0.15749E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8761
  4.5658  3.4693  2.2050  2.2050  1.9907  1.9907  1.6385  1.6385  1.5098  1.5098
  1.0471  1.0471  0.9725  0.9725  0.9385  0.8078  0.8078  0.8596  0.7209  0.7209
  0.6630  0.6630  0.6443  0.6122  0.5087  0.5087  0.4697  0.4697  0.3653  0.2755
  0.2755  0.2203  0.1358  0.1358  0.1809  0.1809  0.1466  0.1389  0.0258  0.0434
  0.0535  0.0535  0.0832  0.0763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.63211137
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697897.17457843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.95920551
  PAW double counting   =     43264.52509083   -43364.26182481
  entropy T*S    EENTRO =        -0.13415318
  eigenvalues    EBANDS =     -6509.58239748
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.92999234 eV

  energy without entropy =     -949.79583916  energy(sigma->0) =     -949.86291575


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4836
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     88.1116: real time     88.9739
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.3052: real time      2.3267
    MIXING:  cpu time      0.0341: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     90.9380: real time     91.8253

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) : 0.9123331E-01  (-0.2058966E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0990506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.819187     -2.752953 electrons x Angstroem
 Tr[quadrupol]    -10105.028054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179962 eV
 added-field ion interaction         61.530684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12227E+00    rms(broyden)= 0.12227E+00
  rms(prec ) = 0.14567E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8426
  3.6446  2.9240  2.1800  2.1800  1.9335  1.9335  1.5010  1.5010  1.1980  1.1980
  1.1361  0.8882  0.8882  0.9483  0.9483  0.8126  0.8126  0.7434  0.7434  0.5335
  0.5335  0.5945  0.5945  0.5539  0.4368  0.3426  0.2965  0.2274  0.2274  0.2153
  0.1872  0.1872  0.0158  0.0449  0.0449  0.0605  0.0740  0.1234  0.1483  0.1483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.06512832
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698017.81822831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.92023415
  PAW double counting   =     43255.89711749   -43355.62468926
  entropy T*S    EENTRO =        -0.13408614
  eigenvalues    EBANDS =     -6387.25078913
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.83875904 eV

  energy without entropy =     -949.70467289  energy(sigma->0) =     -949.77171597


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4805: real time      0.4839
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     74.4251: real time     75.1240
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.2895: real time      2.3104
    MIXING:  cpu time      0.0314: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time     77.2338: real time     77.9573

 eigenvalue-minimisations  :  7004
 total energy-change (2. order) : 0.2983899E-01  (-0.9100768E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1101125 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847935     -2.849562 electrons x Angstroem
 Tr[quadrupol]    -10090.332207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192814 eV
 added-field ion interaction         63.689978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11310E+00    rms(broyden)= 0.11310E+00
  rms(prec ) = 0.16294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8420
  3.5266  3.0727  2.2033  2.2033  1.9275  1.9275  1.5670  1.5670  1.2078  1.2078
  1.1704  1.1704  0.8610  0.8610  0.9231  0.8035  0.8035  0.7543  0.7543  0.5850
  0.5850  0.5866  0.5689  0.4874  0.4494  0.3855  0.3855  0.0005  0.3234  0.0406
  0.0406  0.0604  0.0672  0.2329  0.2329  0.1685  0.1685  0.2175  0.1210  0.1309
  0.1726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.21157008
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697910.65234788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.70315809
  PAW double counting   =     43245.46864604   -43345.18959948
  entropy T*S    EENTRO =        -0.10522441
  eigenvalues    EBANDS =     -6496.35167634
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.80892004 eV

  energy without entropy =     -949.70369564  energy(sigma->0) =     -949.75630784


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4817: real time      0.4850
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     70.6702: real time     71.3270
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.3544: real time      2.3748
    MIXING:  cpu time      0.0321: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     73.5469: real time     74.2278

 eigenvalue-minimisations  :  6560
 total energy-change (2. order) : 0.2660615E-01  (-0.2318798E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1079544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847143     -2.846900 electrons x Angstroem
 Tr[quadrupol]    -10093.881881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192454 eV
 added-field ion interaction         63.630486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10107E+00    rms(broyden)= 0.10107E+00
  rms(prec ) = 0.14546E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8380
  3.5531  3.0473  2.2025  2.2025  1.9268  1.9268  1.5727  1.5727  1.2184  1.2184
  1.1412  1.1412  0.8425  0.8425  0.9197  0.8328  0.8328  0.5145  0.5145  0.7697
  0.7697  0.5523  0.5523  0.6010  0.6010  0.5582  0.4322  0.3337  0.3607  0.2229
  0.2229  0.0100  0.0437  0.0437  0.0592  0.0690  0.2164  0.1794  0.1564  0.1564
  0.1275  0.1352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.15243772
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697933.65192024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.70274771
  PAW double counting   =     43244.95340578   -43344.67416034
  entropy T*S    EENTRO =        -0.11462113
  eigenvalues    EBANDS =     -6473.25675724
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.78231390 eV

  energy without entropy =     -949.66769277  energy(sigma->0) =     -949.72500333


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4844: real time      0.4877
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     78.3728: real time     79.1014
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.2924: real time      2.3127
    MIXING:  cpu time      0.0316: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     81.1875: real time     81.9401

 eigenvalue-minimisations  :  7476
 total energy-change (2. order) : 0.1890926E-01  (-0.3362671E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1041111 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847721     -2.848842 electrons x Angstroem
 Tr[quadrupol]    -10096.312924

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192716 eV
 added-field ion interaction         63.673874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94197E-01    rms(broyden)= 0.94197E-01
  rms(prec ) = 0.13089E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8493
  3.5870  3.0257  2.1283  2.1283  1.9346  1.9346  1.5586  1.5586  1.2775  1.2775
  0.9584  0.9584  1.1247  1.1247  0.9272  0.8274  0.8274  0.7877  0.7877  0.7544
  0.6580  0.6580  0.6758  0.6401  0.5661  0.5127  0.5127  0.4454  0.3932  0.3204
  0.2163  0.2163  0.0144  0.0455  0.0455  0.2210  0.0616  0.0717  0.1792  0.1586
  0.1586  0.1353  0.1255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.19556355
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -697950.16899333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.72726889
  PAW double counting   =     43247.10036356   -43346.82460346
  entropy T*S    EENTRO =        -0.12531873
  eigenvalues    EBANDS =     -6456.77423898
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.76340464 eV

  energy without entropy =     -949.63808591  energy(sigma->0) =     -949.70074528


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4778: real time      0.4815
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     88.8252: real time     89.6615
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.2701: real time      2.2908
    MIXING:  cpu time      0.0346: real time      0.0349
    --------------------------------------------
      LOOP:  cpu time     91.6152: real time     92.4762

 eigenvalue-minimisations  :  8568
 total energy-change (2. order) : 0.9574596E-01  (-0.3363896E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0945950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.843351     -2.834157 electrons x Angstroem
 Tr[quadrupol]    -10112.161673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190735 eV
 added-field ion interaction         63.345661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86628E-01    rms(broyden)= 0.86628E-01
  rms(prec ) = 0.10254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8577
  3.6681  2.9706  2.1004  2.1004  1.9879  1.9879  1.5935  1.5935  1.2267  1.2267
  1.2707  1.2707  1.1224  1.1224  0.9691  0.8430  0.8430  0.7904  0.7904  0.7666
  0.6341  0.6341  0.6577  0.6577  0.5950  0.5501  0.5304  0.4458  0.4458  0.3650
  0.3101  0.2238  0.2238  0.0238  0.0424  0.0424  0.0590  0.0714  0.2230  0.1616
  0.1616  0.1216  0.1363  0.1800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.86933181
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698053.33630433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.73878233
  PAW double counting   =     43245.72535610   -43345.44382790
  entropy T*S    EENTRO =        -0.15364859
  eigenvalues    EBANDS =     -6353.17390194
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.66765868 eV

  energy without entropy =     -949.51401009  energy(sigma->0) =     -949.59083438


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4759: real time      0.4793
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time     73.5234: real time     74.2136
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.2778: real time      2.2990
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     76.3209: real time     77.0360

 eigenvalue-minimisations  :  6900
 total energy-change (2. order) : 0.2402960E-01  (-0.1356504E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0956182 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839492     -2.821189 electrons x Angstroem
 Tr[quadrupol]    -10116.717286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188993 eV
 added-field ion interaction         63.055825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82755E-01    rms(broyden)= 0.82755E-01
  rms(prec ) = 0.99520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8670
  3.2113  3.2113  1.9530  1.9530  1.8693  1.8693  1.4648  1.4648  1.4914  1.2876
  1.2876  1.0497  1.0497  0.7909  0.7909  0.8201  0.8201  0.6427  0.6427  0.7481
  0.7481  0.5056  0.5056  0.0090  0.0556  0.0556  0.0670  0.0670  0.2492  0.2492
  0.1584  0.1584  0.1770  0.2116  0.6282  0.6282  0.3318  0.4432  0.5061  0.5061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.58123749
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698081.36983786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.73237087
  PAW double counting   =     43245.42201102   -43345.13677263
  entropy T*S    EENTRO =        -0.15290877
  eigenvalues    EBANDS =     -6324.82628304
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.64362908 eV

  energy without entropy =     -949.49072031  energy(sigma->0) =     -949.56717470


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4816: real time      0.4852
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     75.8364: real time     76.5403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.3337: real time      2.3543
    MIXING:  cpu time      0.0312: real time      0.0315
    --------------------------------------------
      LOOP:  cpu time     78.6895: real time     79.4177

 eigenvalue-minimisations  :  7192
 total energy-change (2. order) : 0.1780322E-01  (-0.7668119E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0932615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838334     -2.817295 electrons x Angstroem
 Tr[quadrupol]    -10117.978246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188472 eV
 added-field ion interaction         62.968789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70537E-01    rms(broyden)= 0.70537E-01
  rms(prec ) = 0.87542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8771
  3.2160  3.2160  2.0622  2.0622  1.8783  1.8783  1.4840  1.4840  1.4928  1.3951
  1.3951  0.9969  0.9865  0.9865  0.8369  0.8369  0.6597  0.6597  0.7597  0.7597
  0.7108  0.7108  0.0116  0.0484  0.0648  0.0648  0.0750  0.1907  0.1907  0.1568
  0.1607  0.2006  0.4407  0.4407  0.3372  0.3372  0.6326  0.6326  0.5314  0.4800
  0.4970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.49472240
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698086.76775701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.75711364
  PAW double counting   =     43249.86281476   -43349.57621685
  entropy T*S    EENTRO =        -0.15346107
  eigenvalues    EBANDS =     -6319.34959558
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.62582586 eV

  energy without entropy =     -949.47236480  energy(sigma->0) =     -949.54909533


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4806
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     77.2320: real time     77.9541
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.2756: real time      2.2975
    MIXING:  cpu time      0.0325: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     80.0232: real time     80.7714

 eigenvalue-minimisations  :  7324
 total energy-change (2. order) : 0.3317185E-01  (-0.5550169E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0906004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833130     -2.799808 electrons x Angstroem
 Tr[quadrupol]    -10124.810948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186140 eV
 added-field ion interaction         62.577941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67769E-01    rms(broyden)= 0.67769E-01
  rms(prec ) = 0.81946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9108
  3.5455  3.5455  2.1028  2.1028  1.9138  1.9138  1.6562  1.6562  1.4742  1.4742
  1.3224  1.1854  0.8831  0.8831  0.9886  0.9886  0.6576  0.6576  0.0114  0.0622
  0.0622  0.0609  0.0609  0.2375  0.2375  0.1385  0.1826  0.1826  0.1946  0.7479
  0.7479  0.8120  0.7514  0.7514  0.3575  0.4458  0.4458  0.5783  0.5783  0.4870
  0.5276  0.6395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.10620673
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698128.36517501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.75315198
  PAW double counting   =     43249.05451311   -43348.76284560
  entropy T*S    EENTRO =        -0.15744973
  eigenvalues    EBANDS =     -6277.32760933
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.59265401 eV

  energy without entropy =     -949.43520428  energy(sigma->0) =     -949.51392915


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4822
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     81.9582: real time     83.5081
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      2.3188: real time      2.3397
    MIXING:  cpu time      0.0323: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     84.7937: real time     86.3688

 eigenvalue-minimisations  :  7856
 total energy-change (2. order) : 0.3097499E-01  (-0.6585899E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0868498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.826960     -2.779073 electrons x Angstroem
 Tr[quadrupol]    -10133.201117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183393 eV
 added-field ion interaction         62.114495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64155E-01    rms(broyden)= 0.64155E-01
  rms(prec ) = 0.73420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9366
  3.7760  3.7760  2.3704  2.3704  1.9365  1.9365  1.7395  1.7395  1.4713  1.4713
  1.3617  1.1292  0.9740  0.9740  0.9755  0.9755  0.6602  0.6602  0.8024  0.8024
  0.0111  0.0545  0.0612  0.0612  0.0721  0.1905  0.1905  0.1385  0.1946  0.2170
  0.2520  0.3961  0.3961  0.7636  0.7636  0.6646  0.6646  0.5986  0.5986  0.4308
  0.5238  0.4891  0.6409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.64550834
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698179.75818359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.74022177
  PAW double counting   =     43248.28437861   -43347.98911415
  entropy T*S    EENTRO =        -0.16658425
  eigenvalues    EBANDS =     -6225.42445961
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.56167902 eV

  energy without entropy =     -949.39509478  energy(sigma->0) =     -949.47838690


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4822
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     76.5332: real time     77.2583
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.3682: real time      2.3901
    MIXING:  cpu time      0.0331: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     79.4201: real time     80.1709

 eigenvalue-minimisations  :  7280
 total energy-change (2. order) : 0.3977797E-01  (-0.1309815E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0854119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.826333     -2.776968 electrons x Angstroem
 Tr[quadrupol]    -10141.836221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183115 eV
 added-field ion interaction         62.067440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62042E-01    rms(broyden)= 0.62042E-01
  rms(prec ) = 0.69427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9408
  3.6695  3.6695  2.5825  2.5825  1.9667  1.9667  1.7612  1.7612  1.5027  1.5027
  1.3603  1.1267  0.9621  0.9621  0.9779  0.9779  0.6483  0.6483  0.8366  0.8366
  0.6451  0.6451  0.0111  0.0442  0.0575  0.0739  0.0739  0.2037  0.2037  0.1500
  0.1706  0.2223  0.2223  0.7396  0.7396  0.5029  0.5029  0.3484  0.7094  0.7094
  0.4573  0.5333  0.4872  0.6393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.59873066
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698229.72855831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.69888463
  PAW double counting   =     43246.26105737   -43345.95834867
  entropy T*S    EENTRO =        -0.17088239
  eigenvalues    EBANDS =     -6175.32933819
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.52190105 eV

  energy without entropy =     -949.35101866  energy(sigma->0) =     -949.43645985


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4783
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     73.7736: real time     74.4620
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.3011: real time      2.3218
    MIXING:  cpu time      0.0338: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     76.5910: real time     77.3041

 eigenvalue-minimisations  :  6928
 total energy-change (2. order) : 0.1482474E-01  (-0.5537201E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0843207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.829315     -2.786988 electrons x Angstroem
 Tr[quadrupol]    -10144.826643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184439 eV
 added-field ion interaction         62.291391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60539E-01    rms(broyden)= 0.60539E-01
  rms(prec ) = 0.66841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9428
  2.7178  2.7178  2.8644  2.5871  1.8191  1.8191  1.6671  1.6671  1.5587  1.5587
  1.1182  1.1182  0.9727  0.9727  0.0121  0.0861  0.0861  0.0591  0.0591  0.1272
  0.2263  0.5756  0.5756  0.6920  0.6920  0.8787  0.8179  0.8179  0.7611  0.7611
  0.7171  0.7171  0.2956  0.6311  0.6311  0.4915  0.4915  0.4068  0.4718  0.4718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.82135822
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698245.99903222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.68205662
  PAW double counting   =     43244.04016120   -43343.73588172
  entropy T*S    EENTRO =        -0.17627131
  eigenvalues    EBANDS =     -6159.24602095
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.50707631 eV

  energy without entropy =     -949.33080500  energy(sigma->0) =     -949.41894066


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4816: real time      0.4851
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     84.3426: real time     85.1342
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4385: real time      3.5324
    MIXING:  cpu time      0.0326: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     88.3023: real time     89.1916

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) :-0.3384713E-02  (-0.1488686E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0918232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.845007     -2.839721 electrons x Angstroem
 Tr[quadrupol]    -10137.291201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191484 eV
 added-field ion interaction         63.470024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47684E-01    rms(broyden)= 0.47684E-01
  rms(prec ) = 0.61303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9889
  3.6154  3.6154  2.6108  2.6108  1.7405  1.7405  1.7472  1.7472  1.5312  1.5312
  1.5184  1.0135  1.0135  1.1691  0.0117  0.0826  0.0826  0.0614  0.0614  0.1269
  0.2292  0.5932  0.5932  0.6604  0.6604  0.8497  0.8497  0.8368  0.8368  0.7208
  0.7208  0.7005  0.7005  0.3015  0.4485  0.4485  0.4655  0.4655  0.5983  0.5983
  0.6336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.99294500
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698194.22662635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.65872916
  PAW double counting   =     43240.08399718   -43339.78200747
  entropy T*S    EENTRO =        -0.16143473
  eigenvalues    EBANDS =     -6212.18261767
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.51046103 eV

  energy without entropy =     -949.34902629  energy(sigma->0) =     -949.42974366


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4789: real time      0.4821
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     73.6683: real time     74.3810
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.2899: real time      2.3112
    MIXING:  cpu time      0.0338: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     76.4786: real time     77.2162

 eigenvalue-minimisations  :  6872
 total energy-change (2. order) : 0.5048526E-01  (-0.1594125E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0817779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.841512     -2.827978 electrons x Angstroem
 Tr[quadrupol]    -10153.658934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189904 eV
 added-field ion interaction         63.207552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55237E-01    rms(broyden)= 0.55237E-01
  rms(prec ) = 0.61306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9908
  3.7555  3.7555  2.5579  2.5579  1.8812  1.8812  1.7417  1.7417  1.5124  1.5124
  1.5175  1.1915  0.9925  0.9925  0.0117  0.0823  0.0823  0.0528  0.0635  0.1253
  0.9471  0.6350  0.6350  0.8652  0.8652  0.2548  0.4977  0.4977  0.6875  0.6875
  0.7562  0.7562  0.7753  0.7753  0.3492  0.4188  0.4188  0.4563  0.5341  0.5341
  0.6292  0.6292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.73205366
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698294.12311037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.66094506
  PAW double counting   =     43238.28479299   -43337.97770097
  entropy T*S    EENTRO =        -0.18130293
  eigenvalues    EBANDS =     -6111.96220706
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.45997577 eV

  energy without entropy =     -949.27867284  energy(sigma->0) =     -949.36932431


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4742: real time      0.4774
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     73.0313: real time     73.7191
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      2.3028: real time      2.3225
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     75.8529: real time     76.5638

 eigenvalue-minimisations  :  6792
 total energy-change (2. order) : 0.2005387E-01  (-0.7104740E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0842581 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.844511     -2.838056 electrons x Angstroem
 Tr[quadrupol]    -10157.556601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191260 eV
 added-field ion interaction         63.432799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45184E-01    rms(broyden)= 0.45184E-01
  rms(prec ) = 0.51005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9972
  3.8725  3.8725  2.4943  2.4943  1.9301  1.9301  1.7961  1.7961  1.5901  1.5901
  1.5186  0.9768  0.9768  1.1020  0.9565  0.9565  0.0099  0.0836  0.0836  0.0576
  0.0633  0.1403  0.5650  0.5650  0.6306  0.6306  0.7913  0.7913  0.8167  0.8167
  0.8076  0.2486  0.6986  0.6986  0.3044  0.3544  0.4276  0.4276  0.7057  0.6148
  0.6148  0.5385  0.5385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.95594474
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698313.17525081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.63198632
  PAW double counting   =     43236.36817987   -43336.05992786
  entropy T*S    EENTRO =        -0.17780944
  eigenvalues    EBANDS =     -6093.08959856
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.43992190 eV

  energy without entropy =     -949.26211246  energy(sigma->0) =     -949.35101718


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4789: real time      0.4821
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     76.0658: real time     76.7823
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.3483: real time      2.3693
    MIXING:  cpu time      0.0339: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     78.9332: real time     79.6741

 eigenvalue-minimisations  :  7200
 total energy-change (2. order) : 0.1529282E-01  (-0.2992833E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0811684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.849285     -2.854098 electrons x Angstroem
 Tr[quadrupol]    -10160.957708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193428 eV
 added-field ion interaction         63.791369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48438E-01    rms(broyden)= 0.48438E-01
  rms(prec ) = 0.54495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0147
  3.9078  3.9078  2.4349  2.4349  1.9696  1.9696  1.6869  1.6869  1.8074  1.8074
  1.4955  1.2582  1.2582  1.2134  0.9813  0.9813  0.6551  0.6551  0.0130  0.0814
  0.0814  0.0514  0.0629  0.1284  0.5863  0.5863  0.8632  0.8632  0.8206  0.8206
  0.7364  0.7364  0.2681  0.2904  0.5982  0.5982  0.4161  0.4161  0.6825  0.6825
  0.5289  0.5289  0.5473  0.5473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.31234615
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698329.80379958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.62268886
  PAW double counting   =     43236.28938936   -43335.97987552
  entropy T*S    EENTRO =        -0.18433869
  eigenvalues    EBANDS =     -6076.78759349
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.42462907 eV

  energy without entropy =     -949.24029038  energy(sigma->0) =     -949.33245972


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4806: real time      0.4840
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     84.1406: real time     84.9781
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.2791: real time      2.2996
    MIXING:  cpu time      0.0348: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     86.9414: real time     87.8031

 eigenvalue-minimisations  :  8044
 total energy-change (2. order) : 0.3224263E-01  (-0.7086047E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0788130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863395     -2.901516 electrons x Angstroem
 Tr[quadrupol]    -10167.211380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199909 eV
 added-field ion interaction         64.851194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49629E-01    rms(broyden)= 0.49629E-01
  rms(prec ) = 0.57935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0341
  3.0170  3.0170  2.3789  2.3789  2.2346  1.7599  1.7599  1.9083  1.7329  1.7329
  1.5709  1.5709  1.0435  1.0435  0.0209  0.0673  0.0673  1.0247  0.8872  0.8872
  0.1352  0.1964  0.5615  0.5615  0.2884  0.3976  0.3976  0.8069  0.8069  0.4651
  0.5373  0.5373  0.6334  0.6334  0.7107  0.7107  0.7371  0.7371  0.7312  0.6736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.36569115
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698357.18043171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59522342
  PAW double counting   =     43233.96198047   -43333.64803632
  entropy T*S    EENTRO =        -0.19147034
  eigenvalues    EBANDS =     -6050.40189696
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.39238644 eV

  energy without entropy =     -949.20091610  energy(sigma->0) =     -949.29665127


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4772: real time      0.4805
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     79.4761: real time     80.2275
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.2742: real time      2.2948
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     82.2671: real time     83.0427

 eigenvalue-minimisations  :  7592
 total energy-change (2. order) : 0.1281310E-02  (-0.3431075E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0884459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886159     -2.978018 electrons x Angstroem
 Tr[quadrupol]    -10159.346728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210590 eV
 added-field ion interaction         66.561073 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37964E-01    rms(broyden)= 0.37964E-01
  rms(prec ) = 0.44220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0476
  3.2023  3.2023  2.3775  2.3775  2.3462  1.7511  1.7511  1.7702  1.7702  1.7908
  1.6068  1.5388  0.0220  0.0665  0.0665  1.1130  1.1130  0.1274  0.1959  0.2722
  0.6073  0.6073  0.9967  0.9547  0.8709  0.8709  0.8888  0.8888  0.3938  0.3938
  0.5869  0.5869  0.7082  0.7082  0.7272  0.7272  0.4832  0.5435  0.6247  0.6247
  0.6963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.06488924
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698292.31524354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.56252629
  PAW double counting   =     43236.99966754   -43336.69127908
  entropy T*S    EENTRO =        -0.17279270
  eigenvalues    EBANDS =     -6116.94542671
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.39110513 eV

  energy without entropy =     -949.21831243  energy(sigma->0) =     -949.30470878


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4768
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     72.0580: real time     72.7227
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.2831: real time      2.3030
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     74.8536: real time     75.5417

 eigenvalue-minimisations  :  6680
 total energy-change (2. order) : 0.3700279E-01  (-0.2570199E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0793090 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891770     -2.996873 electrons x Angstroem
 Tr[quadrupol]    -10174.423237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.213265 eV
 added-field ion interaction         66.982504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37345E-01    rms(broyden)= 0.37345E-01
  rms(prec ) = 0.48183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0388
  3.1819  3.1819  2.4124  2.4124  2.2936  1.7444  1.7444  1.9043  1.8081  1.8081
  1.5022  1.5022  1.1671  1.1671  1.1033  0.0198  0.0660  0.0660  0.1417  0.1417
  0.9219  0.9219  0.9249  0.2591  0.8232  0.8232  0.5937  0.5937  0.7467  0.7467
  0.5976  0.5976  0.4124  0.4124  0.4635  0.5107  0.5107  0.7022  0.7022  0.6513
  0.6513  0.6943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.48364498
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698380.23290056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.55249033
  PAW double counting   =     43234.58606347   -43334.27312993
  entropy T*S    EENTRO =        -0.19460582
  eigenvalues    EBANDS =     -6029.38221865
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.35410234 eV

  energy without entropy =     -949.15949652  energy(sigma->0) =     -949.25679943


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4785
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     72.0649: real time     72.7390
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.3047: real time      2.3261
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     74.8827: real time     75.5821

 eigenvalue-minimisations  :  6640
 total energy-change (2. order) : 0.2671000E-02  (-0.4300999E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0801402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896898     -3.014107 electrons x Angstroem
 Tr[quadrupol]    -10174.681008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215725 eV
 added-field ion interaction         67.367688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32732E-01    rms(broyden)= 0.32732E-01
  rms(prec ) = 0.43674E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0428
  3.1542  3.1542  2.4286  2.4286  2.2796  1.7352  1.7352  1.8130  1.8130  1.7985
  1.5526  1.5526  1.1895  1.1895  0.8848  0.8848  0.0191  0.0671  0.0671  1.0452
  1.0452  0.8853  0.8853  0.1208  0.1793  0.2535  0.5712  0.5712  0.3961  0.3961
  0.8209  0.8209  0.5966  0.5966  0.7149  0.7149  0.7224  0.7224  0.5086  0.6268
  0.6268  0.5785  0.6940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.86636878
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698378.23847774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.54738356
  PAW double counting   =     43235.14650617   -43334.83430454
  entropy T*S    EENTRO =        -0.19375033
  eigenvalues    EBANDS =     -6031.75171110
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.35143134 eV

  energy without entropy =     -949.15768101  energy(sigma->0) =     -949.25455618


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4768: real time      0.4805
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     77.9685: real time     78.9046
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.2896: real time      2.3109
    MIXING:  cpu time      0.0339: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     80.7761: real time     81.7377

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) : 0.9337910E-02  (-0.2523562E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0798346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.901326     -3.028986 electrons x Angstroem
 Tr[quadrupol]    -10178.694739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217860 eV
 added-field ion interaction         67.700245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29865E-01    rms(broyden)= 0.29865E-01
  rms(prec ) = 0.41335E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0610
  3.5261  3.0486  2.4639  2.4639  2.2743  1.8272  1.8272  1.8849  1.7771  1.7771
  1.4434  1.4434  1.5441  1.5441  1.0726  1.0726  0.0187  0.0663  0.0663  0.1264
  0.1840  0.2621  0.9886  0.9886  0.3904  0.3904  0.5584  0.5584  0.8205  0.8205
  0.8512  0.8512  0.6688  0.6688  0.7458  0.7458  0.5472  0.5472  0.5611  0.6636
  0.6636  0.6424  0.6424  0.6564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.19679152
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698398.10139846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.55336354
  PAW double counting   =     43235.19555861   -43334.88122065
  entropy T*S    EENTRO =        -0.19473792
  eigenvalues    EBANDS =     -6012.21700390
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.34209343 eV

  energy without entropy =     -949.14735551  energy(sigma->0) =     -949.24472447


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4983: real time      0.5014
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     81.0762: real time     81.8277
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.3000: real time      2.3211
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     83.9144: real time     84.6905

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.1327121E-01  (-0.5229231E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0801707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910785     -3.060773 electrons x Angstroem
 Tr[quadrupol]    -10184.647572

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222456 eV
 added-field ion interaction         68.410715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22796E-01    rms(broyden)= 0.22796E-01
  rms(prec ) = 0.32318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0567
  3.1973  2.5244  2.5244  2.4467  2.2819  1.9823  1.6765  1.6765  1.7016  1.7016
  1.3374  1.3374  1.4371  0.0303  0.0711  0.0711  0.9678  0.9678  1.0073  1.0073
  0.9437  0.9437  0.2041  0.7005  0.7005  0.7139  0.7139  0.7796  0.7796  0.3583
  0.3583  0.3372  0.5639  0.5639  0.4921  0.4921  0.7425  0.7249  0.6049  0.6049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.90266418
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698424.22805174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57099901
  PAW double counting   =     43235.19508077   -43334.87949089
  entropy T*S    EENTRO =        -0.19137788
  eigenvalues    EBANDS =     -5986.80519950
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.32882222 eV

  energy without entropy =     -949.13744434  energy(sigma->0) =     -949.23313328


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4683: real time      0.4718
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time     70.7019: real time     71.3665
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.2837: real time      2.3050
    MIXING:  cpu time      0.0315: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     73.4978: real time     74.1875

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.2736500E-02  (-0.3024511E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0812455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.906916     -3.047772 electrons x Angstroem
 Tr[quadrupol]    -10186.044769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.220570 eV
 added-field ion interaction         68.120119 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20197E-01    rms(broyden)= 0.20197E-01
  rms(prec ) = 0.27597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0549
  3.1195  2.5786  2.5786  2.4046  2.2661  1.9599  1.7665  1.7665  1.6668  1.6668
  1.3613  1.3613  1.4525  0.0293  0.0743  0.0743  1.1077  1.1077  0.9767  0.9767
  0.1971  0.7428  0.7428  0.8987  0.8987  0.3769  0.3769  0.3329  0.8153  0.8153
  0.7583  0.7090  0.7090  0.6000  0.6000  0.4509  0.6409  0.6409  0.5472  0.5472
  0.5541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.61395408
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698434.17204185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.56969717
  PAW double counting   =     43233.27355716   -43332.95770366
  entropy T*S    EENTRO =        -0.18750500
  eigenvalues    EBANDS =     -5976.57259747
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.32608572 eV

  energy without entropy =     -949.13858072  energy(sigma->0) =     -949.23233322


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4761
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     72.0626: real time     72.7544
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.3007: real time      2.3216
    MIXING:  cpu time      0.0368: real time      0.0373
    --------------------------------------------
      LOOP:  cpu time     74.8800: real time     75.5969

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.5916307E-02  (-0.1380973E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0810237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.909554     -3.056639 electrons x Angstroem
 Tr[quadrupol]    -10189.590636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221856 eV
 added-field ion interaction         68.318321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16607E-01    rms(broyden)= 0.16607E-01
  rms(prec ) = 0.24902E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0690
  3.0644  2.7160  2.7160  2.3880  2.2777  1.9558  1.8419  1.8419  1.6749  1.6749
  1.3802  1.3802  1.4623  1.1842  1.1842  0.0288  0.0741  0.0741  0.9975  0.9975
  0.7654  0.7654  0.9251  0.9251  0.8735  0.8735  0.2101  0.7157  0.7157  0.6337
  0.6337  0.3054  0.3376  0.8054  0.4449  0.4449  0.5500  0.5500  0.5056  0.6557
  0.6557  0.6904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.81087090
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698450.76797997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.56357528
  PAW double counting   =     43232.21232747   -43331.89567152
  entropy T*S    EENTRO =        -0.18816008
  eigenvalues    EBANDS =     -5960.16168534
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.32016941 eV

  energy without entropy =     -949.13200933  energy(sigma->0) =     -949.22608937


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4697: real time      0.4735
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     77.3473: real time     78.1240
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3162: real time      2.3379
    MIXING:  cpu time      0.0333: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     80.1723: real time     80.9748

 eigenvalue-minimisations  :  7240
 total energy-change (2. order) : 0.7513380E-02  (-0.3855772E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0781574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913207     -3.068916 electrons x Angstroem
 Tr[quadrupol]    -10195.662683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223641 eV
 added-field ion interaction         68.592704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28867E-01    rms(broyden)= 0.28867E-01
  rms(prec ) = 0.40328E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0732
  2.9480  2.6120  2.6120  2.5303  2.3811  1.9441  1.9441  1.9383  1.6991  1.6991
  1.3806  1.3806  1.4725  1.1050  1.1050  0.0242  0.0767  0.0767  1.1660  1.1660
  0.1955  0.7786  0.7786  0.9532  0.9532  0.8643  0.8643  0.3388  0.3856  0.3856
  0.4024  0.5685  0.5685  0.6576  0.6576  0.5443  0.7229  0.7229  0.6271  0.6271
  0.7866  0.7866  0.7159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.08346789
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698481.36367907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.56147789
  PAW double counting   =     43230.15652321   -43329.83933394
  entropy T*S    EENTRO =        -0.19526371
  eigenvalues    EBANDS =     -5929.82240215
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.31265603 eV

  energy without entropy =     -949.11739233  energy(sigma->0) =     -949.21502418


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4692: real time      0.4727
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     72.4399: real time     73.1577
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.3026: real time      2.3242
    MIXING:  cpu time      0.0326: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     75.2519: real time     75.9952

 eigenvalue-minimisations  :  6696
 total energy-change (2. order) : 0.2610740E-02  (-0.6746019E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0790718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912049     -3.065022 electrons x Angstroem
 Tr[quadrupol]    -10197.285265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223074 eV
 added-field ion interaction         68.505676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25848E-01    rms(broyden)= 0.25848E-01
  rms(prec ) = 0.35758E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0939
  2.8849  2.6086  2.6086  2.5145  2.5145  2.1053  2.1053  1.9411  1.6941  1.6941
  1.6230  1.6230  1.3794  1.3794  1.3862  1.2160  0.0268  0.0707  0.0707  0.9234
  0.9234  0.1941  0.8949  0.8949  0.9349  0.9349  0.7202  0.7202  0.3188  0.3982
  0.3982  0.7519  0.7519  0.5872  0.5872  0.4542  0.7052  0.7052  0.6032  0.6032
  0.5610  0.7120  0.7120  0.6942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.99700756
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698488.86016225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.56358867
  PAW double counting   =     43229.62936573   -43329.31248831
  entropy T*S    EENTRO =        -0.19309757
  eigenvalues    EBANDS =     -5922.24081297
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.31004529 eV

  energy without entropy =     -949.11694772  energy(sigma->0) =     -949.21349651


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4723
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time     82.6575: real time     83.4273
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.3173: real time      2.3385
    MIXING:  cpu time      0.0338: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time     85.4877: real time     86.2831

 eigenvalue-minimisations  :  7992
 total energy-change (2. order) : 0.8113274E-02  (-0.2392888E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0788562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916903     -3.081336 electrons x Angstroem
 Tr[quadrupol]    -10203.607254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225455 eV
 added-field ion interaction         68.870314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22955E-01    rms(broyden)= 0.22955E-01
  rms(prec ) = 0.32384E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0994
  3.2329  2.4687  2.4687  2.4777  2.4394  1.9924  1.9924  2.0562  1.7013  1.7013
  1.3064  1.3064  1.3237  1.1793  1.1793  0.0260  0.0697  0.0953  0.9450  0.9450
  0.2652  0.9343  0.9343  0.7579  0.7579  0.5971  0.5971  0.3881  0.4364  0.4364
  0.8081  0.8081  0.7573  0.7573  0.7106  0.7106  0.5915  0.5915  0.5920  0.6369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.35926398
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698515.37649761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58150638
  PAW double counting   =     43230.52683948   -43330.21185096
  entropy T*S    EENTRO =        -0.19165528
  eigenvalues    EBANDS =     -5896.09609185
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.30193202 eV

  energy without entropy =     -949.11027674  energy(sigma->0) =     -949.20610438


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4691
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     71.9876: real time     72.6536
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.2902: real time      2.3107
    MIXING:  cpu time      0.0310: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     74.7840: real time     75.4744

 eigenvalue-minimisations  :  6688
 total energy-change (2. order) : 0.5108086E-02  (-0.1255040E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0791724 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921132     -3.095547 electrons x Angstroem
 Tr[quadrupol]    -10208.201883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227540 eV
 added-field ion interaction         69.187945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19519E-01    rms(broyden)= 0.19519E-01
  rms(prec ) = 0.27928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1236
  3.6696  2.9522  2.5489  2.5489  2.4392  2.0642  1.8948  1.8948  1.6817  1.6817
  1.4441  1.4441  0.0256  0.0689  0.0889  1.2515  1.2515  1.1958  0.9364  0.9364
  0.2663  0.3889  0.3889  0.7896  0.7896  0.6020  0.6020  0.8869  0.8869  0.8488
  0.8488  0.8314  0.7596  0.7596  0.7393  0.7393  0.5677  0.5677  0.5461  0.5849
  0.6527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.67481132
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698533.47968682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57919175
  PAW double counting   =     43230.02719974   -43329.71239614
  entropy T*S    EENTRO =        -0.19037963
  eigenvalues    EBANDS =     -5878.30211800
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.29682393 eV

  energy without entropy =     -949.10644430  energy(sigma->0) =     -949.20163412


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4776
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     77.0561: real time     77.7866
       DOS:  cpu time      0.0105: real time      0.0105
    CHARGE:  cpu time      2.3437: real time      2.3721
    MIXING:  cpu time      0.0330: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     79.9218: real time     80.6843

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) : 0.5719300E-02  (-0.1315743E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0809089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925472     -3.110131 electrons x Angstroem
 Tr[quadrupol]    -10213.769757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229689 eV
 added-field ion interaction         69.513912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12353E-01    rms(broyden)= 0.12353E-01
  rms(prec ) = 0.18251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1708
  5.3565  3.0384  2.4597  2.4597  2.4473  2.0315  2.0315  1.7782  1.7782  1.7154
  1.7154  1.3038  1.3038  0.0256  0.0713  0.0911  1.3221  1.1153  1.1153  1.1811
  0.2666  0.9020  0.9020  0.3941  0.3941  0.5962  0.5962  0.7525  0.7525  0.8548
  0.8548  0.7825  0.7825  0.7312  0.7312  0.8398  0.7869  0.5279  0.5279  0.6024
  0.6024  0.6502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.99862891
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698552.64069634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57587986
  PAW double counting   =     43229.67236136   -43329.35590660
  entropy T*S    EENTRO =        -0.18684687
  eigenvalues    EBANDS =     -5859.46107880
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.29110463 eV

  energy without entropy =     -949.10425777  energy(sigma->0) =     -949.19768120


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4759
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     74.5769: real time     75.2558
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.3097: real time      2.3302
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     77.3986: real time     78.1014

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) : 0.4853034E-02  (-0.1749366E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0810882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930635     -3.127482 electrons x Angstroem
 Tr[quadrupol]    -10220.898621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232259 eV
 added-field ion interaction         69.901708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11092E-01    rms(broyden)= 0.11092E-01
  rms(prec ) = 0.16408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2257
  7.3167  2.9733  2.3818  2.3818  2.3504  2.3504  2.1879  1.9126  1.9126  1.6978
  1.6978  1.4010  1.4010  1.2246  1.2246  0.0275  0.0711  0.0913  1.1971  0.9570
  0.9570  0.2626  0.9243  0.9243  0.9626  0.9626  0.7514  0.7514  0.4058  0.4058
  0.6021  0.6021  0.8837  0.5076  0.5076  0.7780  0.7780  0.6977  0.6977  0.7342
  0.5928  0.6287  0.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.38385459
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698577.85888875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58131921
  PAW double counting   =     43230.31367584   -43329.99691519
  entropy T*S    EENTRO =        -0.18625684
  eigenvalues    EBANDS =     -5834.62959430
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.28625160 eV

  energy without entropy =     -949.09999476  energy(sigma->0) =     -949.19312318


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4782
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     70.8699: real time     71.5209
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      2.2692: real time      2.2902
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     73.6537: real time     74.3290

 eigenvalue-minimisations  :  6568
 total energy-change (2. order) : 0.3427856E-02  (-0.1382264E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0823150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.933912     -3.138495 electrons x Angstroem
 Tr[quadrupol]    -10227.591357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233897 eV
 added-field ion interaction         70.147854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69458E-02    rms(broyden)= 0.69457E-02
  rms(prec ) = 0.10549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2783
  9.4654  2.9569  2.5378  2.5378  2.4506  2.4506  2.1085  1.8905  1.8905  1.6366
  1.6366  1.6504  1.3009  1.3009  0.0182  0.0675  0.0919  1.2864  1.1807  1.0273
  1.0273  0.2630  0.8605  0.8605  0.9465  0.9465  0.4000  0.4000  0.6103  0.6103
  0.7296  0.7296  0.8937  0.8937  0.5356  0.5356  0.7623  0.7623  0.7076  0.7076
  0.5489  0.7531  0.6162  0.6601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.62836284
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698600.04979896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58136475
  PAW double counting   =     43231.07599999   -43330.76023965
  entropy T*S    EENTRO =        -0.18352631
  eigenvalues    EBANDS =     -5812.68154025
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.28282374 eV

  energy without entropy =     -949.09929744  energy(sigma->0) =     -949.19106059


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4720: real time      0.4751
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     78.7158: real time     79.4595
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.3047: real time      2.3252
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     81.5333: real time     82.3009

 eigenvalue-minimisations  :  7424
 total energy-change (2. order) : 0.1663805E-02  (-0.5981023E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0828976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.936140     -3.145981 electrons x Angstroem
 Tr[quadrupol]    -10232.150093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235014 eV
 added-field ion interaction         70.315177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50436E-02    rms(broyden)= 0.50436E-02
  rms(prec ) = 0.79934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3254
 10.7503  3.0670  2.7220  2.5297  2.2779  1.9617  1.8702  1.8702  1.5340  1.5340
  1.5174  1.3574  1.3574  0.0272  0.0734  0.0798  1.2556  1.2140  1.0928  1.0928
  0.2842  0.9163  0.9163  0.7339  0.7339  0.4070  0.7237  0.7237  0.7905  0.7905
  0.5148  0.5148  0.5769  0.5769  0.9296  0.8639  0.7878  0.7878  0.6674  0.5920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.79456858
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698614.19930004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57783489
  PAW double counting   =     43231.47527846   -43331.16026809
  entropy T*S    EENTRO =        -0.18234108
  eigenvalues    EBANDS =     -5798.69348651
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.28115994 eV

  energy without entropy =     -949.09881886  energy(sigma->0) =     -949.18998940


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4755
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     71.5859: real time     72.2433
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.3103: real time      2.3315
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     74.4070: real time     75.0893

 eigenvalue-minimisations  :  6552
 total energy-change (2. order) : 0.1266729E-02  (-0.4989044E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0835282 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.937897     -3.151888 electrons x Angstroem
 Tr[quadrupol]    -10236.291033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235898 eV
 added-field ion interaction         70.447215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50068E-02    rms(broyden)= 0.50068E-02
  rms(prec ) = 0.70564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3608
 11.7914  3.4117  2.8138  2.5813  2.3072  1.9681  1.8629  1.8629  1.6835  1.6835
  1.4780  1.3326  1.3326  0.0266  0.0712  0.0808  1.2814  1.2460  1.1234  1.1234
  0.2828  0.9245  0.9245  1.0544  0.7095  0.7095  0.7378  0.7378  0.4801  0.4801
  0.5205  0.5205  0.5792  0.5792  0.7417  0.7417  0.8924  0.8924  0.7974  0.7974
  0.6283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.92572263
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698625.34592537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57715283
  PAW double counting   =     43232.09515336   -43331.78027655
  entropy T*S    EENTRO =        -0.18159129
  eigenvalues    EBANDS =     -5787.67668266
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27989321 eV

  energy without entropy =     -949.09830192  energy(sigma->0) =     -949.18909757


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4669: real time      0.4706
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     75.5138: real time     76.1998
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      2.3277: real time      2.3487
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     78.3497: real time     79.0607

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) : 0.8772778E-03  (-0.2738155E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0830759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.937845     -3.151713 electrons x Angstroem
 Tr[quadrupol]    -10239.418992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235872 eV
 added-field ion interaction         70.443293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56398E-02    rms(broyden)= 0.56398E-02
  rms(prec ) = 0.74247E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3926
 12.5912  3.6690  2.8512  2.5738  2.2436  2.2436  1.8835  1.8835  1.5006  1.5006
  1.7178  1.6164  1.6164  0.0256  0.0708  0.0795  1.2718  1.2718  1.2559  1.0521
  1.0521  0.2653  0.8969  0.8969  0.8334  0.8334  0.6613  0.6613  0.7367  0.7367
  0.4951  0.4951  0.5245  0.5245  0.5812  0.5812  0.8675  0.8675  0.8854  0.7529
  0.7529  0.6678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.92182725
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698635.64151952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58117131
  PAW double counting   =     43232.35864475   -43332.04344206
  entropy T*S    EENTRO =        -0.18194403
  eigenvalues    EBANDS =     -5777.38030748
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27901593 eV

  energy without entropy =     -949.09707191  energy(sigma->0) =     -949.18804392


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4782
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     75.6482: real time     76.3359
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.2920: real time      2.3134
    MIXING:  cpu time      0.0330: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     78.4543: real time     79.1670

 eigenvalue-minimisations  :  7080
 total energy-change (2. order) : 0.1138479E-02  (-0.4369203E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0844848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.936926     -3.148625 electrons x Angstroem
 Tr[quadrupol]    -10243.941823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235410 eV
 added-field ion interaction         70.374269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83333E-02    rms(broyden)= 0.83333E-02
  rms(prec ) = 0.99722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4150
 12.6468  4.4458  2.7896  2.7896  2.5227  2.2177  1.8332  1.8332  1.8140  1.8140
  1.5886  1.4401  1.4401  0.0241  0.0721  0.0721  1.3283  1.3283  1.1453  1.1453
  1.2541  0.2688  0.9251  0.9251  0.8210  0.8210  0.9489  0.6553  0.6553  0.7498
  0.7498  0.8727  0.8727  0.4568  0.5380  0.5380  0.5715  0.5715  0.5177  0.7367
  0.7367  0.6847  0.6847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.85326494
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698648.96159896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57767722
  PAW double counting   =     43232.04518464   -43331.72901606
  entropy T*S    EENTRO =        -0.17891117
  eigenvalues    EBANDS =     -5763.99103191
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27787745 eV

  energy without entropy =     -949.09896628  energy(sigma->0) =     -949.18842187


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4750
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     76.1430: real time     76.9512
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.2772: real time      2.2978
    MIXING:  cpu time      0.0327: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     78.9318: real time     79.7643

 eigenvalue-minimisations  :  7044
 total energy-change (2. order) : 0.5700608E-03  (-0.4257199E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0850283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.935025     -3.142236 electrons x Angstroem
 Tr[quadrupol]    -10246.770821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234455 eV
 added-field ion interaction         70.231482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86462E-02    rms(broyden)= 0.86462E-02
  rms(prec ) = 0.11363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4463
 12.9748  5.3972  2.9438  2.9438  2.5301  2.2211  1.8774  1.8774  1.8236  1.8236
  1.5843  1.3761  1.3761  0.0241  0.0671  0.0818  1.3751  1.2153  1.2153  1.2461
  1.2461  1.1754  0.2697  0.9301  0.9301  0.8308  0.8308  0.6704  0.6704  0.4554
  0.5659  0.5659  0.4909  0.5289  0.5289  0.7335  0.7335  0.8214  0.8214  0.6935
  0.6935  0.8041  0.8041  0.8694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.71143249
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698657.86092466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57892921
  PAW double counting   =     43232.19843366   -43331.88201297
  entropy T*S    EENTRO =        -0.17712347
  eigenvalues    EBANDS =     -5754.95259550
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27730739 eV

  energy without entropy =     -949.10018392  energy(sigma->0) =     -949.18874566


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4720
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     73.9476: real time     74.7177
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2832: real time      2.3076
    MIXING:  cpu time      0.0343: real time      0.0345
    --------------------------------------------
      LOOP:  cpu time     76.7411: real time     77.5394

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) : 0.3505803E-03  (-0.3181174E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0853890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.933469     -3.137007 electrons x Angstroem
 Tr[quadrupol]    -10249.497100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233676 eV
 added-field ion interaction         70.114609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93249E-02    rms(broyden)= 0.93249E-02
  rms(prec ) = 0.12824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4545
 11.7426  5.3405  3.0183  2.4800  2.3572  2.3572  2.1594  1.7838  1.6241  1.6241
  1.5351  1.5351  0.0203  0.0652  0.0888  1.4507  1.3333  1.3333  0.2623  0.8184
  0.8184  1.0067  1.0067  1.0628  1.0628  0.6223  0.6223  0.4785  0.4785  0.5719
  0.5719  0.9716  0.8982  0.8183  0.8183  0.7194  0.7194  0.5847  0.7083  0.7083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.59533919
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698666.10154792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57738352
  PAW double counting   =     43232.15395629   -43331.83827352
  entropy T*S    EENTRO =        -0.17604762
  eigenvalues    EBANDS =     -5746.59432059
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27695681 eV

  energy without entropy =     -949.10090920  energy(sigma->0) =     -949.18893301


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4727
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     75.0460: real time     75.8033
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      2.3200: real time      2.3435
    MIXING:  cpu time      0.0324: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     77.8758: real time     78.6626

 eigenvalue-minimisations  :  7144
 total energy-change (2. order) : 0.1443285E-03  (-0.2116764E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0851251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931833     -3.131508 electrons x Angstroem
 Tr[quadrupol]    -10250.257623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232857 eV
 added-field ion interaction         69.991705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80947E-02    rms(broyden)= 0.80946E-02
  rms(prec ) = 0.11372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4647
 11.6749  5.9521  3.2869  2.5376  2.3609  2.3609  2.1294  1.7823  1.6002  1.6002
  1.5334  1.5334  0.0223  0.0652  0.0905  1.4126  1.4126  0.2493  1.2738  0.9778
  0.9778  1.0994  1.0994  1.0411  1.0411  0.8481  0.8481  0.6224  0.6224  0.4757
  0.4757  0.5763  0.5763  0.8958  0.5843  0.7131  0.7131  0.7866  0.7866  0.7073
  0.7073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.47325378
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698670.02458018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57741015
  PAW double counting   =     43232.30927116   -43331.99336260
  entropy T*S    EENTRO =        -0.17642332
  eigenvalues    EBANDS =     -5742.54893530
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27681248 eV

  energy without entropy =     -949.10038916  energy(sigma->0) =     -949.18860082


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      0.4714: real time      0.4747
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     70.7080: real time     71.3788
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.2929: real time      2.3149
    MIXING:  cpu time      0.0321: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time     73.5117: real time     74.2081

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.1106424E-03  (-0.7166450E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0854329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930754     -3.127884 electrons x Angstroem
 Tr[quadrupol]    -10251.523149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232318 eV
 added-field ion interaction         69.910696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90086E-02    rms(broyden)= 0.90086E-02
  rms(prec ) = 0.12657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4852
 11.6419  6.5880  3.4494  2.6305  2.3710  2.3710  1.9649  1.7985  1.7985  1.6219
  1.6219  1.5554  1.5554  1.4509  0.0237  0.0646  0.0903  1.2738  1.2738  1.1645
  1.1645  0.2591  1.0520  0.9751  0.9751  0.8056  0.8056  0.4738  0.4738  0.6121
  0.6121  0.5968  0.5968  0.8204  0.8204  0.5822  0.8467  0.7023  0.7023  0.7235
  0.7235  0.7427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.39278357
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698674.00227596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57583425
  PAW double counting   =     43232.25712685   -43331.94097353
  entropy T*S    EENTRO =        -0.17582146
  eigenvalues    EBANDS =     -5738.48992941
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27670184 eV

  energy without entropy =     -949.10088038  energy(sigma->0) =     -949.18879111


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4738
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     71.2306: real time     71.9553
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.3216: real time      2.3434
    MIXING:  cpu time      0.0322: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     74.0608: real time     74.8107

 eigenvalue-minimisations  :  6500
 total energy-change (2. order) : 0.1664069E-03  (-0.3859853E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0858723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.929187     -3.122617 electrons x Angstroem
 Tr[quadrupol]    -10252.788469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231537 eV
 added-field ion interaction         69.792975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10547E-01    rms(broyden)= 0.10547E-01
  rms(prec ) = 0.14860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5057
 11.7166  6.8145  4.0544  2.6350  2.3570  2.3570  2.0394  2.0394  1.6316  1.6316
  1.7381  1.5600  1.5600  0.0151  0.0639  0.0912  1.5250  1.4788  0.2624  1.2669
  1.0666  1.0666  0.8398  0.8398  1.0639  1.0305  1.0305  0.6010  0.6010  0.4859
  0.4859  0.5985  0.5985  0.8398  0.8398  0.8697  0.8697  0.5834  0.8029  0.7002
  0.7002  0.6961  0.6961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.27584377
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698677.85018439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57620664
  PAW double counting   =     43232.27046133   -43331.95445575
  entropy T*S    EENTRO =        -0.17480471
  eigenvalues    EBANDS =     -5734.52615616
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27653544 eV

  energy without entropy =     -949.10173072  energy(sigma->0) =     -949.18913308


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4691
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     71.3110: real time     72.0167
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.2830: real time      2.3040
    MIXING:  cpu time      0.0331: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     74.1032: real time     74.8334

 eigenvalue-minimisations  :  6616
 total energy-change (2. order) : 0.1548168E-03  (-0.3116787E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0859214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927651     -3.117454 electrons x Angstroem
 Tr[quadrupol]    -10253.373255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230772 eV
 added-field ion interaction         69.677583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11189E-01    rms(broyden)= 0.11189E-01
  rms(prec ) = 0.15736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5179
 12.1490  6.8140  4.3954  2.6243  2.3936  2.3936  2.0765  2.0765  1.8488  1.6267
  1.6267  1.5342  1.5342  1.5088  1.4053  1.4053  0.0068  0.0640  0.0914  1.2777
  1.1167  1.1167  0.2628  1.0963  0.9649  0.9649  0.7872  0.7872  0.6371  0.6371
  0.4851  0.4851  0.5623  0.5623  0.8691  0.8691  0.7900  0.7900  0.5958  0.6982
  0.6982  0.6762  0.6762  0.8071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.16121678
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698679.94626178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57767392
  PAW double counting   =     43232.29997197   -43331.98408066
  entropy T*S    EENTRO =        -0.17442917
  eigenvalues    EBANDS =     -5732.31702553
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27638062 eV

  energy without entropy =     -949.10195145  energy(sigma->0) =     -949.18916603


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4664
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time     66.6063: real time     67.2182
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.3248: real time      2.3451
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     69.4394: real time     70.0754

 eigenvalue-minimisations  :  5988
 total energy-change (2. order) : 0.6080617E-04  (-0.7769306E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0859180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927158     -3.115797 electrons x Angstroem
 Tr[quadrupol]    -10253.444368

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230526 eV
 added-field ion interaction         69.640542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11192E-01    rms(broyden)= 0.11192E-01
  rms(prec ) = 0.15738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4943
 11.3125  6.4219  4.2761  2.3444  2.3444  2.1065  2.1065  1.8368  1.6012  1.6012
  0.0048  1.5992  1.4870  1.4870  0.0684  0.1048  1.3574  1.2185  1.2185  0.2565
  1.0476  1.0476  0.9847  0.9847  0.8618  0.8618  0.6383  0.6383  0.5097  0.5097
  0.4984  0.6172  0.6172  0.7034  0.7034  0.6014  0.7220  0.7220  0.8956  0.8532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.12442119
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698680.28960325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57797659
  PAW double counting   =     43232.28375750   -43331.96788687
  entropy T*S    EENTRO =        -0.17441801
  eigenvalues    EBANDS =     -5731.93712081
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27631981 eV

  energy without entropy =     -949.10190180  energy(sigma->0) =     -949.18911081


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4683
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time     74.8135: real time     75.5108
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.2852: real time      2.3070
    MIXING:  cpu time      0.0307: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     77.6077: real time     78.3307

 eigenvalue-minimisations  :  7080
 total energy-change (2. order) :-0.4035258E-04  (-0.2548825E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0855532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926706     -3.114278 electrons x Angstroem
 Tr[quadrupol]    -10253.608231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230302 eV
 added-field ion interaction         69.606593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99525E-02    rms(broyden)= 0.99525E-02
  rms(prec ) = 0.13998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5041
 11.9526  6.6193  4.2649  2.3522  2.3522  2.1074  2.1074  1.6759  1.6759  1.8045
  1.6175  1.5154  1.5154  0.0061  0.0686  0.0842  1.1974  1.1974  1.2541  1.2541
  0.2637  1.0438  1.0438  0.8409  0.8409  0.9546  0.9546  0.9733  0.6445  0.6445
  0.4243  0.5014  0.5014  0.7246  0.7246  0.6326  0.6326  0.7225  0.7225  0.7105
  0.5451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.09069752
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.72901273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57792812
  PAW double counting   =     43232.14036990   -43331.82437916
  entropy T*S    EENTRO =        -0.17504289
  eigenvalues    EBANDS =     -5729.46347477
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27636016 eV

  energy without entropy =     -949.10131728  energy(sigma->0) =     -949.18883872


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      0.4690: real time      0.4722
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     67.9554: real time     68.6010
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.3042: real time      2.3251
    MIXING:  cpu time      0.0320: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     70.7684: real time     71.4385

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) : 0.2656598E-05  (-0.5447653E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0855555 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926653     -3.114099 electrons x Angstroem
 Tr[quadrupol]    -10253.649471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230275 eV
 added-field ion interaction         69.602600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99012E-02    rms(broyden)= 0.99012E-02
  rms(prec ) = 0.13944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4771
 11.9777  6.6405  4.3008  2.3360  2.3360  2.1702  2.1702  1.8364  1.7726  1.7726
  1.5712  1.4705  1.4705  0.0146  0.0986  0.0986  0.0616  1.2005  1.2005  1.2379
  1.2379  0.2589  1.0618  1.0618  0.8408  0.8408  0.9793  0.9532  0.9532  0.4279
  0.4982  0.4982  0.6521  0.6521  0.5062  0.7234  0.7234  0.6389  0.6389  0.7439
  0.7439  0.6672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.08673002
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.90749114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57801163
  PAW double counting   =     43232.14432698   -43331.82834075
  entropy T*S    EENTRO =        -0.17505660
  eigenvalues    EBANDS =     -5729.28109150
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27635751 eV

  energy without entropy =     -949.10130091  energy(sigma->0) =     -949.18882921


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      0.4709: real time      0.4749
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     54.4580: real time     54.9703
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.2755: real time      2.2959
    MIXING:  cpu time      0.0314: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     57.2425: real time     57.7796

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.4402595E-05  (-0.2545726E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0855550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926632     -3.114031 electrons x Angstroem
 Tr[quadrupol]    -10253.646689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230265 eV
 added-field ion interaction         69.601080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99157E-02    rms(broyden)= 0.99157E-02
  rms(prec ) = 0.13962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4771
 11.9769  6.6401  4.3066  2.4124  2.4124  2.1815  1.9314  1.9314  1.8239  1.6641
  1.6641  0.0158  0.5850  0.5850  0.0672  0.0870  1.4570  1.4570  1.2091  1.2091
  1.2960  1.2960  0.2518  1.0411  1.0411  0.9736  0.9736  0.9655  0.8496  0.8496
  0.7528  0.7528  0.8361  0.6859  0.6859  0.5376  0.5376  0.6153  0.6153  0.6900
  0.6610  0.4852  0.5067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.08522093
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.86566933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57812391
  PAW double counting   =     43232.15079829   -43331.83481602
  entropy T*S    EENTRO =        -0.17504445
  eigenvalues    EBANDS =     -5729.32152029
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27635311 eV

  energy without entropy =     -949.10130866  energy(sigma->0) =     -949.18883088


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      0.4697: real time      0.4731
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     55.4136: real time     55.9213
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.3257: real time      2.3476
    MIXING:  cpu time      0.0322: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     58.2487: real time     58.7821

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.8721882E-04  (-0.3539696E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0855266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926025     -3.111989 electrons x Angstroem
 Tr[quadrupol]    -10253.749586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229963 eV
 added-field ion interaction         69.555426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99896E-02    rms(broyden)= 0.99896E-02
  rms(prec ) = 0.14035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4982
 12.0710  6.6631  4.4134  2.5145  2.2782  2.2782  2.1317  2.1317  1.8242  1.6296
  1.6296  1.3336  1.3336  1.4602  1.4602  1.3995  1.3995  0.0055  0.0707  0.0983
  1.1143  1.1143  0.2500  0.9665  0.9665  0.7274  0.7274  0.9728  0.9728  0.9280
  0.5536  0.5536  0.4972  0.5264  0.5264  0.7961  0.7961  0.7521  0.7521  0.6465
  0.6465  0.6331  0.6864  0.6864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.03986843
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698683.06586297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57812271
  PAW double counting   =     43232.04861785   -43331.73266008
  entropy T*S    EENTRO =        -0.17499924
  eigenvalues    EBANDS =     -5729.07590643
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27626589 eV

  energy without entropy =     -949.10126664  energy(sigma->0) =     -949.18876626


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4686
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     64.3030: real time     64.8932
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.2805: real time      2.3021
    MIXING:  cpu time      0.0344: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time     67.0945: real time     67.7096

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) : 0.9104353E-04  (-0.3563162E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0854786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925423     -3.109967 electrons x Angstroem
 Tr[quadrupol]    -10253.839301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229664 eV
 added-field ion interaction         69.510233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98752E-02    rms(broyden)= 0.98752E-02
  rms(prec ) = 0.13880E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4554
 10.4333  6.3146  3.5451  2.3486  2.3486  2.1555  1.9714  1.9714  1.5944  1.5944
  1.6063  1.5252  0.0051  1.2788  1.2788  0.1130  0.0849  1.2967  1.1772  1.1083
  1.1083  0.2775  1.0572  0.7262  0.7262  0.9373  0.9373  0.6042  0.6042  0.5068
  0.5068  0.4976  0.8102  0.8102  0.7905  0.7905  0.6736  0.6736  0.6769  0.7478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.99497383
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698683.29141245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57792574
  PAW double counting   =     43231.96318432   -43331.64721632
  entropy T*S    EENTRO =        -0.17505413
  eigenvalues    EBANDS =     -5728.80512969
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27617484 eV

  energy without entropy =     -949.10112071  energy(sigma->0) =     -949.18864778


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      0.4670: real time      0.4705
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     75.2607: real time     75.9692
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.3000: real time      2.3205
    MIXING:  cpu time      0.0314: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     78.0659: real time     78.7987

 eigenvalue-minimisations  :  7120
 total energy-change (2. order) :-0.3468267E-03  (-0.1983791E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0851422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927725     -3.117703 electrons x Angstroem
 Tr[quadrupol]    -10253.143206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230808 eV
 added-field ion interaction         69.683138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87816E-02    rms(broyden)= 0.87816E-02
  rms(prec ) = 0.12109E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4568
 10.5133  6.5998  3.5299  2.4903  2.2093  2.1304  2.1304  1.9335  1.9335  1.5366
  1.5366  1.4879  0.0060  1.3369  1.3369  0.0720  0.1090  1.2666  1.1609  1.1609
  0.2798  0.9200  0.9200  0.4819  0.4819  1.0762  1.0762  0.9214  0.9214  0.5094
  0.5094  0.7592  0.7592  0.6262  0.6262  0.7996  0.7996  0.6684  0.6684  0.6562
  0.7863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.16673534
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.31154034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57700920
  PAW double counting   =     43232.17925812   -43331.86292809
  entropy T*S    EENTRO =        -0.17623721
  eigenvalues    EBANDS =     -5729.95537254
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27652167 eV

  energy without entropy =     -949.10028446  energy(sigma->0) =     -949.18840306


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      0.4929: real time      0.4967
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     67.8312: real time     68.5049
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      2.3201: real time      2.3411
    MIXING:  cpu time      0.0314: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     70.6823: real time     71.3810

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) : 0.5886762E-04  (-0.1598660E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0851206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927155     -3.115786 electrons x Angstroem
 Tr[quadrupol]    -10253.307304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230525 eV
 added-field ion interaction         69.640297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87278E-02    rms(broyden)= 0.87278E-02
  rms(prec ) = 0.12034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4756
 10.6459  6.8510  3.4358  3.0408  2.3361  2.3361  2.0228  1.9241  1.9241  1.5327
  1.5327  1.5240  1.4124  1.4124  0.0023  0.0769  0.1249  1.1260  1.1260  0.2795
  0.6208  0.6208  0.9648  0.9648  1.1754  1.1111  1.1111  0.9517  0.9517  0.5036
  0.5452  0.5452  0.7718  0.7718  0.8196  0.8196  0.6740  0.6740  0.6412  0.6412
  0.7648  0.6634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.12417836
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.96444765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57733724
  PAW double counting   =     43232.20719589   -43331.89083641
  entropy T*S    EENTRO =        -0.17623989
  eigenvalues    EBANDS =     -5729.26020418
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27646280 eV

  energy without entropy =     -949.10022292  energy(sigma->0) =     -949.18834286


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      0.4756: real time      0.4789
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     58.6844: real time     59.2249
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.2924: real time      2.3137
    MIXING:  cpu time      0.0324: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     61.4908: real time     62.0563

 eigenvalue-minimisations  :  5096
 total energy-change (2. order) : 0.1717330E-03  (-0.7518984E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0851313 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925710     -3.110932 electrons x Angstroem
 Tr[quadrupol]    -10253.573920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229807 eV
 added-field ion interaction         69.531798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87215E-02    rms(broyden)= 0.87215E-02
  rms(prec ) = 0.12132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5063
 11.1467  6.8638  4.0515  3.1269  2.4117  2.4117  1.9820  1.9820  2.0345  1.5042
  1.5042  1.5358  1.5358  1.5290  0.0002  0.0774  0.1319  1.1721  1.1721  0.2576
  0.9448  0.9448  1.1781  1.1111  1.1111  1.0108  1.0108  0.6036  0.6036  0.8394
  0.8394  0.6005  0.6005  0.5409  0.5409  0.7103  0.7103  0.8139  0.8139  0.6442
  0.6442  0.7013  0.8204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.01639651
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698683.85554252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57779719
  PAW double counting   =     43232.24911733   -43331.93278254
  entropy T*S    EENTRO =        -0.17607708
  eigenvalues    EBANDS =     -5728.26175379
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27629107 eV

  energy without entropy =     -949.10021399  energy(sigma->0) =     -949.18825253


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      0.4690: real time      0.4723
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     63.6724: real time     64.2510
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.3030: real time      2.3238
    MIXING:  cpu time      0.0335: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     66.4879: real time     67.0910

 eigenvalue-minimisations  :  5584
 total energy-change (2. order) : 0.2085426E-03  (-0.8159835E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0851294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924078     -3.105447 electrons x Angstroem
 Tr[quadrupol]    -10253.765906

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228997 eV
 added-field ion interaction         69.409207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84248E-02    rms(broyden)= 0.84248E-02
  rms(prec ) = 0.11805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5058
 11.1869  6.8179  4.4698  2.7490  2.7490  2.3133  1.9725  1.9725  2.0362  1.5890
  1.5890  1.5490  1.5490  0.0009  1.4577  1.2857  1.2857  0.0779  0.1154  1.2296
  0.2825  1.1183  1.1183  0.9481  0.9481  1.0477  1.0477  0.6194  0.6194  0.8492
  0.8492  0.5527  0.5527  0.6181  0.6181  0.6535  0.6535  0.7592  0.7592  0.8181
  0.8181  0.6323  0.6871  0.6871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.89461568
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.46648566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57811315
  PAW double counting   =     43232.33126766   -43332.01488089
  entropy T*S    EENTRO =        -0.17613919
  eigenvalues    EBANDS =     -5727.52912713
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27608253 eV

  energy without entropy =     -949.09994334  energy(sigma->0) =     -949.18801293


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      0.4673: real time      0.4707
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     75.4004: real time     76.1037
       DOS:  cpu time      0.0010: real time      0.0012
    CHARGE:  cpu time      2.3038: real time      2.3245
    MIXING:  cpu time      0.0336: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     78.2119: real time     78.9397

 eigenvalue-minimisations  :  7064
 total energy-change (2. order) : 0.5680914E-03  (-0.4012139E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0853089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919970     -3.091641 electrons x Angstroem
 Tr[quadrupol]    -10254.281242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226966 eV
 added-field ion interaction         69.100634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91598E-02    rms(broyden)= 0.91598E-02
  rms(prec ) = 0.12474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5562
 11.0114  6.4052  5.2111  2.7060  2.3223  2.3223  1.9672  1.9672  1.8743  1.4703
  1.4703  0.0023  1.5970  1.4988  1.4354  1.4354  0.0784  0.1375  0.2397  0.8614
  0.8614  1.0853  1.0853  1.1089  1.1089  0.6110  0.6110  0.4933  0.8442  0.8442
  0.6525  0.6525  0.6041  0.7362  0.7362  0.6899  0.9318  0.8935  0.8431  0.8431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.58807402
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.87222257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57754998
  PAW double counting   =     43232.42875958   -43332.11243782
  entropy T*S    EENTRO =        -0.17607495
  eigenvalues    EBANDS =     -5726.81571652
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27551444 eV

  energy without entropy =     -949.09943948  energy(sigma->0) =     -949.18747696


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4685
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     77.2783: real time     78.0017
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.2866: real time      2.3074
    MIXING:  cpu time      0.0322: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     80.0687: real time     80.8164

 eigenvalue-minimisations  :  7228
 total energy-change (2. order) : 0.1389105E-02  (-0.1443725E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0855527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908679     -3.053698 electrons x Angstroem
 Tr[quadrupol]    -10255.309365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221429 eV
 added-field ion interaction         68.252590 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88276E-02    rms(broyden)= 0.88276E-02
  rms(prec ) = 0.12349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5906
 11.1387  6.9083  5.9642  2.7005  2.4296  2.4296  1.9956  1.9956  1.9296  0.0025
  1.4700  1.4700  1.6425  1.5635  1.5635  0.0781  0.1377  1.4377  0.2390  0.8493
  0.8493  1.0930  1.0930  0.6130  0.6130  1.0847  1.0847  0.4898  1.0736  0.9159
  0.9159  0.6558  0.6558  0.7536  0.7536  0.6062  0.6452  0.8195  0.8195  0.8675
  0.8675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.74556677
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.08024291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57800240
  PAW double counting   =     43232.76004605   -43332.44439626
  entropy T*S    EENTRO =        -0.17568321
  eigenvalues    EBANDS =     -5725.76397202
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27412533 eV

  energy without entropy =     -949.09844212  energy(sigma->0) =     -949.18628372


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4727
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     65.2647: real time     65.8667
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2988: real time      2.3199
    MIXING:  cpu time      0.0310: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     68.0698: real time     68.6964

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) : 0.9390375E-03  (-0.7241916E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0850779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899591     -3.023157 electrons x Angstroem
 Tr[quadrupol]    -10256.249591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217022 eV
 added-field ion interaction         67.569967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68494E-02    rms(broyden)= 0.68494E-02
  rms(prec ) = 0.94149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6229
 11.1378  8.2241  5.9931  2.6384  2.6384  2.5258  1.9821  1.9821  2.0208  0.0013
  1.4545  1.4545  1.6070  1.5385  1.5102  1.5102  0.0779  0.1380  0.2402  1.3361
  1.1229  1.1229  0.8500  0.8500  0.6352  0.6352  1.1553  1.0105  1.0105  0.4864
  1.0588  0.6111  0.6111  0.8273  0.8273  0.6108  0.6422  0.8130  0.8130  0.8030
  0.8030  0.8494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.06735082
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.14660074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57758626
  PAW double counting   =     43232.84181489   -43332.52645953
  entropy T*S    EENTRO =        -0.17685697
  eigenvalues    EBANDS =     -5723.01657487
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27318629 eV

  energy without entropy =     -949.09632932  energy(sigma->0) =     -949.18475781


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      0.4723: real time      0.4759
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     82.0211: real time     82.7766
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      2.2967: real time      2.3174
    MIXING:  cpu time      0.0337: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     84.8328: real time     85.6130

 eigenvalue-minimisations  :  7944
 total energy-change (2. order) : 0.9283326E-03  (-0.7967854E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0848112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890138     -2.991390 electrons x Angstroem
 Tr[quadrupol]    -10257.063046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212485 eV
 added-field ion interaction         66.859953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51465E-02    rms(broyden)= 0.51465E-02
  rms(prec ) = 0.70190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7320
 12.2714 11.2675  5.9157  3.1373  3.1373  2.3450  2.0708  2.0708  1.7850  1.6991
  1.6991  1.4738  1.4738  0.0012  1.5480  1.5480  0.0781  0.1373  1.3312  1.3312
  0.2423  1.1180  1.1180  0.8169  0.8169  1.0649  1.0649  0.6736  0.6736  0.4876
  0.6089  0.6089  0.7997  0.7997  1.0562  0.8765  0.8765  0.6179  0.6150  0.8230
  0.8230  0.7308  0.8415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.36187375
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.55823999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57514081
  PAW double counting   =     43232.78987619   -43332.47448231
  entropy T*S    EENTRO =        -0.17770772
  eigenvalues    EBANDS =     -5722.89527254
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27225796 eV

  energy without entropy =     -949.09455024  energy(sigma->0) =     -949.18340410


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      0.4739: real time      0.4773
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     76.2136: real time     76.9182
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.3110: real time      2.3320
    MIXING:  cpu time      0.0327: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     79.0375: real time     79.7669

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) : 0.7136272E-03  (-0.1914202E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0846682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880689     -2.959635 electrons x Angstroem
 Tr[quadrupol]    -10258.083622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207998 eV
 added-field ion interaction         66.150205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42284E-02    rms(broyden)= 0.42284E-02
  rms(prec ) = 0.57986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8328
 16.7190 11.2858  5.8745  3.6863  2.9061  2.4675  2.1462  2.1462  1.8005  1.8005
  1.8345  0.0013  0.0780  0.1270  1.5900  1.5900  1.3500  1.3500  1.4315  0.2611
  0.8899  0.8899  1.2883  0.5644  0.5644  1.1375  1.1375  1.0789  1.0789  0.4767
  0.7911  0.7911  0.6959  0.6959  0.8850  0.8850  1.0533  1.0051  0.5580  0.6184
  0.6349  0.8775  0.8613  0.7370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.65661326
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.51728720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57499566
  PAW double counting   =     43232.81317208   -43332.49779163
  entropy T*S    EENTRO =        -0.17804345
  eigenvalues    EBANDS =     -5723.22975691
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27154433 eV

  energy without entropy =     -949.09350089  energy(sigma->0) =     -949.18252261


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      0.4691: real time      0.4722
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     70.9692: real time     71.6333
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.2903: real time      2.3101
    MIXING:  cpu time      0.0337: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time     73.7709: real time     74.4581

 eigenvalue-minimisations  :  6488
 total energy-change (2. order) : 0.2615598E-03  (-0.1324774E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0844856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875481     -2.942133 electrons x Angstroem
 Tr[quadrupol]    -10258.539492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205545 eV
 added-field ion interaction         65.759016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31089E-02    rms(broyden)= 0.31089E-02
  rms(prec ) = 0.42149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8515
 17.9968  9.3863  5.1659  3.3076  3.3076  2.2256  2.2256  0.0082  1.8229  1.7313
  1.7313  0.1035  0.1334  1.4423  1.4423  1.4893  1.4893  0.3017  1.3551  1.2608
  1.2608  0.7959  0.7959  0.5620  0.5620  0.9077  0.9077  0.6080  0.6080  0.6807
  0.6807  0.6867  0.6867  0.8172  0.8172  0.7645  0.9864  0.9864  0.9562  1.0615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.26787709
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.98895123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57524699
  PAW double counting   =     43232.82533630   -43332.51007220
  entropy T*S    EENTRO =        -0.17859957
  eigenvalues    EBANDS =     -5723.36867401
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27128277 eV

  energy without entropy =     -949.09268320  energy(sigma->0) =     -949.18198299


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4738
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     75.3013: real time     76.0378
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.3317: real time      2.3536
    MIXING:  cpu time      0.0311: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     78.1416: real time     78.9035

 eigenvalue-minimisations  :  7096
 total energy-change (2. order) : 0.9156216E-04  (-0.4892304E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841136 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871795     -2.929745 electrons x Angstroem
 Tr[quadrupol]    -10258.770736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203818 eV
 added-field ion interaction         65.482128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15890E-02    rms(broyden)= 0.15890E-02
  rms(prec ) = 0.21877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9986
 22.8070  9.4127  6.1714  3.3986  3.3986  2.3165  2.3165  1.9055  1.8472  1.8472
  0.0057  0.1038  0.1366  1.6051  1.4415  1.4415  1.3584  1.3584  0.3104  0.8409
  0.8409  1.2419  1.2419  0.6511  0.6511  1.0295  1.0295  1.1061  0.6686  0.6686
  0.6100  0.6100  0.6975  0.6975  0.8256  0.8256  0.9830  0.9830  0.8283  0.8283
  0.8995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.99271615
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.22466114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57692204
  PAW double counting   =     43232.89503896   -43332.58009039
  entropy T*S    EENTRO =        -0.17936825
  eigenvalues    EBANDS =     -5723.85830243
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27119121 eV

  energy without entropy =     -949.09182296  energy(sigma->0) =     -949.18150709


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4771
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     76.4144: real time     77.1159
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.3294: real time      2.3500
    MIXING:  cpu time      0.0315: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     79.2556: real time     79.9816

 eigenvalue-minimisations  :  7192
 total energy-change (2. order) :-0.1916962E-03  (-0.9229804E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870083     -2.923993 electrons x Angstroem
 Tr[quadrupol]    -10258.955301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203018 eV
 added-field ion interaction         65.353575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85906E-03    rms(broyden)= 0.85904E-03
  rms(prec ) = 0.11834E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0744
 25.4962  9.2743  7.2177  3.8338  2.8606  2.5584  2.5584  0.0042  1.8251  1.8251
  1.7892  0.1040  0.1325  1.4117  1.4117  1.4991  1.4991  1.4946  1.4946  0.3278
  0.8325  0.8325  1.1358  1.1358  0.6490  0.6490  0.6077  0.6077  0.6843  0.6843
  0.6898  0.6898  0.7918  0.7918  0.9168  0.9168  0.7968  0.8808  0.9973  0.9973
  1.0938  1.1251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.86496204
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.29518076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57856842
  PAW double counting   =     43233.12529445   -43332.81069459
  entropy T*S    EENTRO =        -0.17981774
  eigenvalues    EBANDS =     -5725.66106857
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27138291 eV

  energy without entropy =     -949.09156517  energy(sigma->0) =     -949.18147404


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4751
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     71.1506: real time     71.8021
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.2985: real time      2.3194
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     73.9618: real time     74.6382

 eigenvalue-minimisations  :  6560
 total energy-change (2. order) :-0.7175619E-04  (-0.6414591E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0839881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868909     -2.920046 electrons x Angstroem
 Tr[quadrupol]    -10258.914998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202470 eV
 added-field ion interaction         65.265361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74036E-03    rms(broyden)= 0.74036E-03
  rms(prec ) = 0.96396E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1244
 27.3176  9.2518  7.9399  4.1541  3.0222  2.5189  2.5189  1.9136  1.9136  1.7416
  1.7416  0.0015  1.7156  0.1039  0.1318  1.4997  1.4997  1.3184  1.3184  0.3130
  0.8335  0.8335  1.2417  1.2417  0.6164  0.6164  0.6833  0.6833  0.5891  0.6081
  0.6606  0.6606  0.7809  0.7809  0.9601  0.9601  1.0345  1.0345  1.0998  1.0558
  0.7255  0.9019  0.8125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.77729639
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698680.44352698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57970121
  PAW double counting   =     43233.25730208   -43332.94285959
  entropy T*S    EENTRO =        -0.17991887
  eigenvalues    EBANDS =     -5727.42600275
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27145466 eV

  energy without entropy =     -949.09153580  energy(sigma->0) =     -949.18149523


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      0.4893: real time      0.4928
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     68.0258: real time     68.6561
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.2802: real time      2.3009
    MIXING:  cpu time      0.0332: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     70.8360: real time     71.4908

 eigenvalue-minimisations  :  6052
 total energy-change (2. order) :-0.1036111E-03  (-0.2697048E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869005     -2.920370 electrons x Angstroem
 Tr[quadrupol]    -10259.011613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202515 eV
 added-field ion interaction         65.272596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81362E-03    rms(broyden)= 0.81361E-03
  rms(prec ) = 0.10859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1728
 29.0494  9.6918  8.3254  4.5310  3.0159  2.5701  2.5701  2.0779  2.0779  0.0021
  1.7083  1.7083  1.7281  0.1298  0.1055  1.5045  1.5045  1.3837  1.3837  0.3191
  0.8554  0.8554  1.1841  1.1841  0.5935  0.5935  1.1835  0.5919  0.6121  0.6676
  0.6676  0.7239  0.7239  0.7577  0.7577  1.0913  1.0101  1.0101  0.8983  0.8983
  0.8300  0.8300  0.7964  0.9019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.78448612
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698680.25802065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.57989234
  PAW double counting   =     43233.36169930   -43333.04708558
  entropy T*S    EENTRO =        -0.17970678
  eigenvalues    EBANDS =     -5727.61937689
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27155827 eV

  energy without entropy =     -949.09185150  energy(sigma->0) =     -949.18170489


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4803
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     63.7088: real time     64.3031
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.3248: real time      2.3453
    MIXING:  cpu time      0.0329: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     66.5476: real time     67.1686

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) :-0.3739423E-04  (-0.8468162E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868387     -2.918293 electrons x Angstroem
 Tr[quadrupol]    -10259.066114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202227 eV
 added-field ion interaction         65.226163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57417E-03    rms(broyden)= 0.57417E-03
  rms(prec ) = 0.76532E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2957
 29.8298  9.6273  8.1073  4.4751  3.1332  2.8318  2.1331  2.1331  1.8705  1.8705
  0.0237  1.7081  0.1283  0.1226  1.4729  1.4729  1.4293  1.2816  1.2816  0.3773
  0.5855  0.5855  0.8373  0.8373  1.1119  1.1119  1.0546  1.0546  0.9077  0.9077
  0.9708  0.5677  0.7380  0.7380  0.8340  0.8340  0.7007  0.7007  0.6920  0.7478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.73834146
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698680.00664382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58027302
  PAW double counting   =     43233.37643371   -43333.06184514
  entropy T*S    EENTRO =        -0.17985681
  eigenvalues    EBANDS =     -5727.82485193
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27159567 eV

  energy without entropy =     -949.09173886  energy(sigma->0) =     -949.18166726


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4810
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     61.3803: real time     61.9400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3025: real time      2.3238
    MIXING:  cpu time      0.0320: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time     64.1995: real time     64.7843

 eigenvalue-minimisations  :  5416
 total energy-change (2. order) :-0.4843634E-04  (-0.6032005E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867691     -2.915955 electrons x Angstroem
 Tr[quadrupol]    -10259.249190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201903 eV
 added-field ion interaction         65.173905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40679E-03    rms(broyden)= 0.40679E-03
  rms(prec ) = 0.57294E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3196
 30.9690  9.7592  8.1884  4.9128  3.1552  2.7306  2.4023  2.4023  1.8318  1.8318
  0.0199  1.7160  0.1282  0.1265  1.5026  1.5026  1.4096  1.3177  1.3177  0.3676
  0.5846  0.5846  0.8863  0.8863  1.1351  1.1351  1.0781  1.0781  0.8629  0.8629
  0.9868  0.5754  0.7366  0.7366  0.8475  0.8475  0.7090  0.7090  0.7192  0.7192
  0.8299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.68640715
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698680.41380693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58047111
  PAW double counting   =     43233.37889526   -43333.06429820
  entropy T*S    EENTRO =        -0.17993726
  eigenvalues    EBANDS =     -5727.36592907
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27164410 eV

  energy without entropy =     -949.09170684  energy(sigma->0) =     -949.18167547


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      0.4728: real time      0.4765
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     59.3902: real time     59.9360
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.2982: real time      2.3186
    MIXING:  cpu time      0.0330: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     62.2042: real time     62.7744

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) :-0.7123407E-04  (-0.4601078E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867525     -2.915397 electrons x Angstroem
 Tr[quadrupol]    -10259.426025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201826 eV
 added-field ion interaction         65.161445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42467E-03    rms(broyden)= 0.42467E-03
  rms(prec ) = 0.59065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3437
 31.8616  9.8698  8.3420  5.5387  3.0431  2.6561  2.6561  2.6947  0.0210  1.8497
  1.8497  0.1240  0.1240  1.6980  1.5654  1.3219  1.3219  1.4002  1.4002  1.3958
  0.3567  0.6161  0.6161  1.1372  1.1372  0.8850  0.8850  1.1198  0.8417  0.8417
  0.9906  0.9906  0.5671  0.7354  0.7354  0.8317  0.8317  0.6778  0.6778  0.7316
  0.7316  0.7618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.67402431
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698681.03245092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58101982
  PAW double counting   =     43233.32894518   -43333.01436362
  entropy T*S    EENTRO =        -0.17982489
  eigenvalues    EBANDS =     -5726.73561906
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27171534 eV

  energy without entropy =     -949.09189045  energy(sigma->0) =     -949.18180290


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4815
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.0536: real time     52.2847
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      2.3252: real time      2.3458
    MIXING:  cpu time      0.0321: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     53.9001: real time     55.1555

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) :-0.5049934E-04  (-0.2420838E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841260 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867303     -2.914650 electrons x Angstroem
 Tr[quadrupol]    -10259.560206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201723 eV
 added-field ion interaction         65.144746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47661E-03    rms(broyden)= 0.47661E-03
  rms(prec ) = 0.66569E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3882
 32.9871 10.4041  8.3391  6.2005  3.1295  3.1295  2.6243  2.6243  2.0270  1.8488
  0.0199  1.6764  1.6000  1.6000  0.1106  0.1259  1.4974  1.3173  1.3173  1.2774
  1.2774  0.3542  0.6173  0.6173  1.1357  1.1357  0.9233  0.9233  0.8403  0.8403
  0.9661  0.9661  0.9419  0.7347  0.7347  0.5672  0.8109  0.8109  0.6994  0.6994
  0.6657  0.8182  0.7570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.65742927
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698681.41692676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58145254
  PAW double counting   =     43233.26598694   -43332.95144871
  entropy T*S    EENTRO =        -0.17974235
  eigenvalues    EBANDS =     -5726.33507061
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27176584 eV

  energy without entropy =     -949.09202349  energy(sigma->0) =     -949.18189466


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      0.4740: real time      0.4776
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     53.8760: real time     54.3680
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.3162: real time      2.3368
    MIXING:  cpu time      0.0318: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     56.7085: real time     57.2250

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.1062953E-04  (-0.2620311E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866169     -2.910839 electrons x Angstroem
 Tr[quadrupol]    -10259.653599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201196 eV
 added-field ion interaction         65.059575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42297E-03    rms(broyden)= 0.42297E-03
  rms(prec ) = 0.58949E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4358
 33.8027 11.4827  8.5771  6.7383  3.4291  3.1680  2.7289  2.4222  2.4222  0.0210
  1.7515  1.7144  1.7144  0.1093  0.1232  1.5596  1.5596  1.4502  1.3515  1.3515
  0.3587  0.6048  0.6048  1.1982  1.1982  1.0157  1.0157  0.8130  0.8130  1.0398
  1.0398  1.0001  0.5634  0.7620  0.7620  0.8344  0.8344  0.9194  0.6381  0.6993
  0.6993  0.7510  0.7510  0.7803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.57278458
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698681.61987643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58187471
  PAW double counting   =     43233.21699498   -43332.90250882
  entropy T*S    EENTRO =        -0.17974030
  eigenvalues    EBANDS =     -5726.04783778
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27175521 eV

  energy without entropy =     -949.09201491  energy(sigma->0) =     -949.18188506


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4899
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     53.3756: real time     53.8707
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.2848: real time      2.3059
    MIXING:  cpu time      0.0325: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     56.1878: real time     56.7078

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) : 0.8396106E-05  (-0.1918416E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841271 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865375     -2.908171 electrons x Angstroem
 Tr[quadrupol]    -10259.718702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200827 eV
 added-field ion interaction         64.999925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40312E-03    rms(broyden)= 0.40312E-03
  rms(prec ) = 0.56092E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4641
 32.1524 11.8214  7.1370  5.0669  3.9949  3.0362  2.4065  2.4065  2.1866  1.8868
  1.8868  0.0197  1.6942  0.0928  0.1464  1.5226  1.4138  1.3462  1.3462  0.3828
  1.0125  1.0125  1.1342  1.1342  0.5737  0.5737  1.0386  1.0386  0.5570  0.9079
  0.9079  0.7777  0.7777  0.6627  0.6627  0.7939  0.7939  0.7490  0.7541  0.7541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.51350405
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698681.77011265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58242169
  PAW double counting   =     43233.23310900   -43332.91861992
  entropy T*S    EENTRO =        -0.17973529
  eigenvalues    EBANDS =     -5725.83886754
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27174681 eV

  energy without entropy =     -949.09201152  energy(sigma->0) =     -949.18187917


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      0.4776: real time      0.4810
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     51.5230: real time     51.9957
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.3036: real time      2.3248
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     54.3436: real time     54.8412

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.3814558E-04  (-0.1449200E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864137     -2.904009 electrons x Angstroem
 Tr[quadrupol]    -10259.755757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200253 eV
 added-field ion interaction         64.906922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29928E-03    rms(broyden)= 0.29928E-03
  rms(prec ) = 0.42869E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4984
 32.4052 13.2131  7.3840  5.5886  4.2048  3.0398  2.5257  2.5257  2.1888  0.0120
  1.8054  1.7297  1.7297  1.7012  0.0939  0.1458  1.4490  1.3836  1.3836  1.2581
  1.0147  1.0147  1.1169  1.1169  0.3793  0.5789  0.5789  1.0063  1.0063  0.7801
  0.7801  0.5765  0.6179  0.6179  0.7998  0.7998  0.8021  0.8021  0.7760  0.7760
  0.7273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.42107522
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698681.84057628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58278148
  PAW double counting   =     43233.25471866   -43332.94021449
  entropy T*S    EENTRO =        -0.17977020
  eigenvalues    EBANDS =     -5725.67627689
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27170867 eV

  energy without entropy =     -949.09193847  energy(sigma->0) =     -949.18182357


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4801
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     51.2890: real time     51.7568
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      2.3354: real time      2.3567
    MIXING:  cpu time      0.0326: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     54.1422: real time     54.6349

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) : 0.1746032E-04  (-0.1045916E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863406     -2.901552 electrons x Angstroem
 Tr[quadrupol]    -10259.806693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199914 eV
 added-field ion interaction         64.851999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39645E-03    rms(broyden)= 0.39645E-03
  rms(prec ) = 0.54564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5047
 32.6299 13.4823  7.7472  5.2228  5.1843  3.0137  2.4769  2.4769  2.1399  2.1399
  0.0245  1.7782  1.7782  1.7108  0.0820  0.1435  1.4541  1.3987  1.3987  1.1990
  1.1990  1.0156  1.0156  0.3830  0.5794  0.5794  0.8080  0.8080  1.1054  1.1054
  1.0015  1.0015  0.5331  0.6010  0.6010  0.7970  0.7970  0.7618  0.7618  0.7604
  0.7498  0.7498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.36649120
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.06587142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58314648
  PAW double counting   =     43233.27062790   -43332.95612011
  entropy T*S    EENTRO =        -0.17970266
  eigenvalues    EBANDS =     -5725.39681644
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27169121 eV

  energy without entropy =     -949.09198855  energy(sigma->0) =     -949.18183988


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      0.4714: real time      0.4746
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     51.1779: real time     51.6492
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.2967: real time      2.3179
    MIXING:  cpu time      0.0324: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     53.9886: real time     54.4846

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) : 0.2377701E-04  (-0.6854420E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862635     -2.898961 electrons x Angstroem
 Tr[quadrupol]    -10259.856446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199557 eV
 added-field ion interaction         64.794085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32573E-03    rms(broyden)= 0.32573E-03
  rms(prec ) = 0.45726E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5308
 32.6530 14.9780  8.0158  5.5277  5.1408  2.9910  2.4858  2.4858  2.3127  2.3127
  1.8878  0.0056  1.7187  1.5799  1.5799  1.4432  1.4432  0.0857  0.1463  1.3387
  1.1897  1.1897  0.3518  1.0155  1.0155  0.5465  0.5465  1.1285  0.8292  0.8292
  1.0593  1.0117  0.5554  0.7919  0.7919  0.6655  0.6655  0.6650  0.7922  0.7770
  0.7770  0.7495  0.7495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.30893410
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.37875337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58336846
  PAW double counting   =     43233.28235108   -43332.96785526
  entropy T*S    EENTRO =        -0.17971992
  eigenvalues    EBANDS =     -5725.02654637
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27166743 eV

  energy without entropy =     -949.09194751  energy(sigma->0) =     -949.18180747


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4705
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     51.2797: real time     51.9873
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.3537: real time      2.3744
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     54.1396: real time     54.8712

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.5519425E-04  (-0.1959703E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861371     -2.894716 electrons x Angstroem
 Tr[quadrupol]    -10259.935364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198973 eV
 added-field ion interaction         64.699196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27419E-03    rms(broyden)= 0.27419E-03
  rms(prec ) = 0.38634E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5570
 33.2036 15.5955  8.4036  5.8198  5.1377  3.1052  2.9350  2.4593  2.4593  2.1642
  1.9084  0.0015  1.6884  1.6884  0.0841  1.5839  1.5839  0.1455  1.3640  1.3640
  1.1150  1.1150  0.3648  1.2504  0.5497  0.5497  1.0018  1.0018  1.1110  1.1110
  0.5306  0.8156  0.8156  0.9300  0.9300  0.8018  0.8018  0.6478  0.6478  0.7399
  0.7258  0.7258  0.7661  0.7661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.21462864
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698682.83652984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58401622
  PAW double counting   =     43233.30003571   -43332.98557621
  entropy T*S    EENTRO =        -0.17972712
  eigenvalues    EBANDS =     -5724.47501348
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27161224 eV

  energy without entropy =     -949.09188512  energy(sigma->0) =     -949.18174868


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4685
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     52.3016: real time     52.7765
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.3207: real time      2.3410
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     55.1277: real time     55.6264

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.3964815E-04  (-0.1084886E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860412     -2.891492 electrons x Angstroem
 Tr[quadrupol]    -10260.015972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198530 eV
 added-field ion interaction         64.627139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19882E-03    rms(broyden)= 0.19882E-03
  rms(prec ) = 0.28730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1621
 18.0318 12.3321  8.1336  5.5464  3.8826  2.7783  2.7783  2.3639  2.3639  1.7442
  1.6856  1.6856  0.0129  0.0858  0.1268  1.3861  1.3861  1.4434  1.4434  1.4317
  1.0426  1.0426  0.3606  0.5985  0.5985  1.1248  0.9763  0.9763  0.8279  0.8279
  0.9921  0.5499  0.7849  0.7849  0.6782  0.6782  0.6549  0.7994  0.7994  0.7437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.14301505
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698683.33523744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58455567
  PAW double counting   =     43233.30496712   -43332.99054318
  entropy T*S    EENTRO =        -0.17975685
  eigenvalues    EBANDS =     -5723.90512680
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27157259 eV

  energy without entropy =     -949.09181574  energy(sigma->0) =     -949.18169416


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      0.4711: real time      0.4744
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     50.5196: real time     50.9772
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.3384: real time      2.3593
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     53.3687: real time     53.8508

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.3741088E-04  (-0.8134148E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859291     -2.887726 electrons x Angstroem
 Tr[quadrupol]    -10260.106987

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198013 eV
 added-field ion interaction         64.542970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11821E-03    rms(broyden)= 0.11821E-03
  rms(prec ) = 0.19309E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2278
 18.4913 13.0074  8.1294  6.5410  4.8913  2.8262  2.8262  2.3789  2.3789  1.8496
  1.7345  1.7345  0.0246  0.0855  0.1255  1.5057  1.5057  1.5538  1.4351  1.4351
  1.0192  1.0192  0.3755  0.6124  0.6124  1.1570  1.0221  1.0221  0.8294  0.8294
  0.9921  0.8532  0.8532  0.5563  0.7183  0.7183  0.6201  0.6579  0.7878  0.7878
  0.8371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.05936238
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698683.90900881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58512273
  PAW double counting   =     43233.33728913   -43333.02284805
  entropy T*S    EENTRO =        -0.17981841
  eigenvalues    EBANDS =     -5723.24818799
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27153518 eV

  energy without entropy =     -949.09171676  energy(sigma->0) =     -949.18162597


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      0.4717: real time      0.4748
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     52.0330: real time     52.5155
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.3111: real time      2.3310
    MIXING:  cpu time      0.0314: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time     54.8535: real time     55.3592

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) : 0.1791038E-04  (-0.1180978E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858490     -2.885034 electrons x Angstroem
 Tr[quadrupol]    -10260.192689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197644 eV
 added-field ion interaction         64.482800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12888E-03    rms(broyden)= 0.12887E-03
  rms(prec ) = 0.19194E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2500
 18.7054 13.7117  8.2295  7.1453  5.0229  3.0440  2.5638  2.3943  2.3943  1.8378
  1.8378  1.7274  1.7274  1.4543  1.4543  0.0319  0.1383  0.0854  1.5155  1.0337
  1.0337  1.2414  1.2414  0.3862  0.6048  0.6048  0.9918  0.9918  1.1507  1.1174
  0.8392  0.8392  1.0030  0.5494  0.5732  0.7287  0.7287  0.6568  0.7855  0.7855
  0.7958  0.7958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.99956197
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.52632183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58554205
  PAW double counting   =     43233.33578473   -43333.02133124
  entropy T*S    EENTRO =        -0.17982790
  eigenvalues    EBANDS =     -5722.57147889
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27151727 eV

  energy without entropy =     -949.09168936  energy(sigma->0) =     -949.18160331


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      0.4765: real time      0.4801
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     49.1526: real time     49.6113
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.3462: real time      2.3672
    MIXING:  cpu time      0.0333: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time     52.0188: real time     52.5025

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) : 0.5813781E-05  (-0.8567595E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858056     -2.883575 electrons x Angstroem
 Tr[quadrupol]    -10260.183817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197444 eV
 added-field ion interaction         64.450194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16852E-03    rms(broyden)= 0.16851E-03
  rms(prec ) = 0.24722E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2539
 18.8555 13.6706  8.4144  7.5207  5.2420  3.2613  2.6281  2.3104  2.3104  2.0570
  1.8512  1.8512  1.6675  1.6675  0.0359  0.0834  0.1286  1.4992  1.4992  1.3380
  1.3380  1.0241  1.0241  0.3916  1.1419  1.1419  1.0135  1.0135  0.6106  0.6106
  0.8138  0.8138  0.5724  0.5724  0.9723  0.6942  0.6942  0.6446  0.7877  0.7877
  0.7859  0.7859  0.7895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.96715495
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.57294858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58562507
  PAW double counting   =     43233.31129201   -43332.99686813
  entropy T*S    EENTRO =        -0.17986687
  eigenvalues    EBANDS =     -5722.49245375
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27151145 eV

  energy without entropy =     -949.09164459  energy(sigma->0) =     -949.18157802


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4770
    SETDIJ:  cpu time      0.0264: real time      0.0265
     EDDAV:  cpu time     50.0362: real time     50.5064
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.3345: real time      2.3556
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     52.9060: real time     53.4011

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.1416972E-04  (-0.4958592E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857991     -2.883354 electrons x Angstroem
 Tr[quadrupol]    -10260.169218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197414 eV
 added-field ion interaction         64.445266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97626E-04    rms(broyden)= 0.97625E-04
  rms(prec ) = 0.14703E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3076
 19.3475 14.0134  9.2794  8.0739  5.5723  3.4695  2.6867  2.2982  2.2982  2.2567
  2.2567  1.7918  1.6381  1.6381  1.4179  1.4179  0.0318  0.0847  0.1333  1.3890
  1.3890  1.0412  1.0412  0.3699  1.2728  0.6279  0.6279  1.1652  0.8063  0.8063
  0.9591  0.9591  0.5496  0.9813  0.9813  0.8895  0.8895  0.6083  0.7372  0.7372
  0.7055  0.7055  0.7938  0.7938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.96225772
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.58582756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58562895
  PAW double counting   =     43233.30613060   -43332.99171155
  entropy T*S    EENTRO =        -0.17981680
  eigenvalues    EBANDS =     -5722.47474083
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27152562 eV

  energy without entropy =     -949.09170882  energy(sigma->0) =     -949.18161722


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      0.4696: real time      0.4726
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     50.8202: real time     51.2827
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.3497: real time      2.3709
    MIXING:  cpu time      0.0348: real time      0.0351
    --------------------------------------------
      LOOP:  cpu time     53.6821: real time     54.1692

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.5203183E-05  (-0.4655185E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857785     -2.882664 electrons x Angstroem
 Tr[quadrupol]    -10260.170400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197320 eV
 added-field ion interaction         64.429825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83459E-04    rms(broyden)= 0.83459E-04
  rms(prec ) = 0.11932E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1602
 18.3558 11.2590  7.8027  5.9735  4.0708  2.8598  2.4721  2.3057  2.3057  1.9216
  1.7019  1.7019  0.0475  0.0877  0.1267  1.5937  1.5937  1.3761  1.3761  1.3123
  1.3123  0.4362  0.6716  0.6716  0.9758  0.9758  0.9584  0.9584  0.8009  0.8009
  0.5549  0.6087  0.7647  0.7647  0.9076  0.9076  0.8882  0.7457  0.7457  0.7135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.94691146
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.72381048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58586917
  PAW double counting   =     43233.32249180   -43333.00807853
  entropy T*S    EENTRO =        -0.17979584
  eigenvalues    EBANDS =     -5722.32167225
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27153083 eV

  energy without entropy =     -949.09173498  energy(sigma->0) =     -949.18163290


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      0.4724: real time      0.4756
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     48.9073: real time     49.3600
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.2898: real time      2.3105
    MIXING:  cpu time      0.0321: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     51.7119: real time     52.1892

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) :-0.8836854E-05  (-0.3200907E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0840990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857731     -2.882482 electrons x Angstroem
 Tr[quadrupol]    -10260.157303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197295 eV
 added-field ion interaction         64.425766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70068E-04    rms(broyden)= 0.70067E-04
  rms(prec ) = 0.10161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1926
 18.4810 12.1765  7.7459  6.5714  4.2045  2.8503  2.8503  2.5272  2.5272  1.9021
  1.7089  1.7089  1.5804  1.5804  0.0482  0.0880  0.1352  1.3602  1.3602  1.3729
  1.3729  0.4364  0.6683  0.6683  0.9461  0.9461  1.0093  1.0093  0.9665  0.9665
  0.7921  0.7921  0.5800  0.6085  0.7521  0.7521  0.8254  0.8254  0.7422  0.7422
  0.7135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.94287652
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.79920584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58601727
  PAW double counting   =     43233.33716240   -43333.02275482
  entropy T*S    EENTRO =        -0.17978798
  eigenvalues    EBANDS =     -5722.24240104
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27153966 eV

  energy without entropy =     -949.09175168  energy(sigma->0) =     -949.18164567


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      0.4700: real time      0.4730
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     49.3246: real time     49.7751
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.3458: real time      2.3665
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     52.1825: real time     52.6570

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) :-0.7587834E-05  (-0.3733864E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857623     -2.882120 electrons x Angstroem
 Tr[quadrupol]    -10260.116090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197245 eV
 added-field ion interaction         64.417666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78782E-04    rms(broyden)= 0.78781E-04
  rms(prec ) = 0.11048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2349
 19.2558 12.7450  7.6810  6.8836  3.9946  3.8604  2.7605  2.6214  2.6214  1.9057
  1.7267  1.7267  1.6255  1.6255  0.0320  0.0887  0.1224  1.4342  1.3943  1.3943
  1.3180  0.4350  1.1224  1.1224  1.0245  1.0245  0.6848  0.6848  0.7935  0.7935
  0.9601  0.9601  0.8892  0.8892  0.5802  0.6077  0.7637  0.7637  0.7480  0.7480
  0.7417  0.7094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.93482650
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.75334923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58607759
  PAW double counting   =     43233.34766750   -43333.03327745
  entropy T*S    EENTRO =        -0.17975447
  eigenvalues    EBANDS =     -5722.28029153
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27154725 eV

  energy without entropy =     -949.09179278  energy(sigma->0) =     -949.18167002


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      0.4758: real time      0.4792
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     51.1745: real time     51.6466
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.3096: real time      2.3306
    MIXING:  cpu time      0.0317: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     53.9989: real time     54.4955

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.7217051E-05  (-0.2701381E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857225     -2.880780 electrons x Angstroem
 Tr[quadrupol]    -10260.099978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197062 eV
 added-field ion interaction         64.387723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67051E-04    rms(broyden)= 0.67051E-04
  rms(prec ) = 0.88908E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2570
 19.6952 12.8221  7.5504  7.1678  4.2570  4.2570  3.1177  2.5663  2.5663  1.9585
  1.8433  1.8433  1.8038  1.8038  0.0230  0.0876  0.1332  1.4271  1.4271  1.4147
  1.4147  1.2282  1.2282  0.4347  0.6706  0.6706  0.9461  0.9461  0.8306  0.8306
  1.0250  0.9056  0.9056  0.8461  0.8461  0.5520  0.7438  0.7438  0.6198  0.6627
  0.7597  0.7597  0.7143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.90506646
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.77113802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58619718
  PAW double counting   =     43233.35931319   -43333.04493283
  entropy T*S    EENTRO =        -0.17976108
  eigenvalues    EBANDS =     -5722.23283877
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27154003 eV

  energy without entropy =     -949.09177895  energy(sigma->0) =     -949.18165949


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4828
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     49.2013: real time     49.6537
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.3094: real time      2.3308
    MIXING:  cpu time      0.0378: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time     52.0351: real time     52.5125

 eigenvalue-minimisations  :  3988
 total energy-change (2. order) : 0.9565381E-05  (-0.2418528E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841219 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.856735     -2.879135 electrons x Angstroem
 Tr[quadrupol]    -10260.075837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196837 eV
 added-field ion interaction         64.350947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47119E-04    rms(broyden)= 0.47119E-04
  rms(prec ) = 0.62816E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3757
 21.5381 13.5447  8.4204  8.4204  4.7100  4.7100  3.7591  2.5205  2.5205  2.0225
  2.0225  1.7920  1.7920  1.6355  1.5257  1.5257  0.0194  0.0893  0.1298  1.4115
  1.4115  1.2434  1.2434  0.4329  0.9766  0.9766  0.6659  0.6659  1.0358  0.8016
  0.8016  0.8922  0.8922  0.9502  0.9502  0.5713  0.6225  0.7590  0.7590  0.6700
  0.7196  0.7767  0.7767  0.8279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.86851578
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.81421401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58636696
  PAW double counting   =     43233.37337961   -43333.05899382
  entropy T*S    EENTRO =        -0.17976579
  eigenvalues    EBANDS =     -5722.15337304
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27153047 eV

  energy without entropy =     -949.09176467  energy(sigma->0) =     -949.18164757


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      0.4815: real time      0.4847
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     51.2171: real time     51.7029
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.3342: real time      2.3549
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     54.0719: real time     54.5819

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) : 0.7177936E-05  (-0.2216628E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.856330     -2.877773 electrons x Angstroem
 Tr[quadrupol]    -10260.070949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196651 eV
 added-field ion interaction         64.320525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39406E-04    rms(broyden)= 0.39406E-04
  rms(prec ) = 0.50564E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4578
 21.1089 13.6227  8.2035  8.2995  4.2987  4.2987  3.3924  2.4826  2.1135  2.1135
  1.7472  1.7472  1.8262  1.7037  1.5572  1.5572  0.0351  0.1054  0.1154  1.2759
  1.2759  1.1365  1.1365  0.8457  0.8457  0.9825  0.9825  0.8386  0.8386  0.5343
  0.5343  0.8952  0.8952  0.5860  0.7083  0.7083  0.6510  0.7452  0.7452  0.8210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.83828006
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698684.95262090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58655820
  PAW double counting   =     43233.38506362   -43333.07067213
  entropy T*S    EENTRO =        -0.17976650
  eigenvalues    EBANDS =     -5721.98491947
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27152329 eV

  energy without entropy =     -949.09175679  energy(sigma->0) =     -949.18164004


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      0.4804: real time      0.4839
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     49.1069: real time     49.5569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.3359: real time      2.3567
    MIXING:  cpu time      0.0322: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     51.9613: real time     52.4357

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.1605484E-05  (-0.1143649E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.856180     -2.877269 electrons x Angstroem
 Tr[quadrupol]    -10260.070514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196582 eV
 added-field ion interaction         64.309246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30108E-04    rms(broyden)= 0.30107E-04
  rms(prec ) = 0.41226E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5308
 22.0702 15.1263  9.1916  8.1821  4.4974  4.4974  3.4217  2.7549  2.2120  2.2120
  1.8870  1.8077  1.8077  0.0286  0.1009  0.1152  1.5784  1.5784  1.4094  1.4094
  1.4594  1.0114  1.0114  1.0830  1.0830  0.8389  0.8389  0.9246  0.9246  0.5333
  0.5634  0.5867  0.7821  0.7821  0.8950  0.8437  0.8437  0.6566  0.7416  0.7416
  0.7291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.82707045
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.00207546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58658957
  PAW double counting   =     43233.38255342   -43333.06816978
  entropy T*S    EENTRO =        -0.17976340
  eigenvalues    EBANDS =     -5721.92428033
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27152168 eV

  energy without entropy =     -949.09175829  energy(sigma->0) =     -949.18163999


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4833
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     47.5191: real time     47.9546
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.2967: real time      2.3170
    MIXING:  cpu time      0.0339: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     50.3369: real time     50.7960

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.2453104E-05  (-0.9012928E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.855991     -2.876634 electrons x Angstroem
 Tr[quadrupol]    -10260.070226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196495 eV
 added-field ion interaction         64.295051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27088E-04    rms(broyden)= 0.27088E-04
  rms(prec ) = 0.37421E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6288
 25.1862 16.3961  9.7435  8.2975  4.3673  4.3673  3.4402  3.1865  2.2570  2.2570
  1.8812  1.8812  1.6817  1.6817  1.6858  1.5715  1.5715  0.0267  0.1033  0.1176
  1.1652  1.1652  1.1963  0.8396  0.8396  1.0263  1.0263  1.0618  0.5529  0.5529
  0.5791  0.8170  0.8170  0.6554  0.7129  0.7129  0.8905  0.8905  0.7903  0.7903
  0.7914  0.8363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.81296222
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.06330144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58661507
  PAW double counting   =     43233.37646633   -43333.06208974
  entropy T*S    EENTRO =        -0.17975526
  eigenvalues    EBANDS =     -5721.84897026
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27151923 eV

  energy without entropy =     -949.09176397  energy(sigma->0) =     -949.18164160


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4847
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     47.5042: real time     47.9390
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.3010: real time      2.3226
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     50.3242: real time     50.7847

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) : 0.2079876E-05  (-0.5654198E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841270 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.855859     -2.876191 electrons x Angstroem
 Tr[quadrupol]    -10260.068150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196434 eV
 added-field ion interaction         64.285152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22808E-04    rms(broyden)= 0.22808E-04
  rms(prec ) = 0.32641E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6757
 26.5211 16.8050 10.0432  8.3418  5.3603  3.6883  3.6883  3.4149  2.3908  2.0428
  2.0428  1.9258  1.9258  2.0091  0.0309  1.6712  1.5558  1.5558  0.1065  0.1216
  1.1729  1.1729  1.2036  0.9097  0.9097  1.0476  1.0476  0.4911  0.9428  0.9428
  0.5659  0.8173  0.8173  0.6313  0.6551  0.6998  0.6998  0.9579  0.7835  0.7835
  0.8795  0.8795  0.8020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.80312348
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.08827953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58663311
  PAW double counting   =     43233.37505709   -43333.06068239
  entropy T*S    EENTRO =        -0.17975363
  eigenvalues    EBANDS =     -5721.81416913
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27151715 eV

  energy without entropy =     -949.09176352  energy(sigma->0) =     -949.18164033


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      0.4828: real time      0.4865
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     46.5381: real time     46.9755
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.2872: real time      2.3084
    MIXING:  cpu time      0.0338: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     49.3482: real time     49.8109

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.2751942E-05  (-0.5274191E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.855702     -2.875665 electrons x Angstroem
 Tr[quadrupol]    -10260.071204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196363 eV
 added-field ion interaction         64.273400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24808E-04    rms(broyden)= 0.24808E-04
  rms(prec ) = 0.35387E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7726
 30.6154 16.9714 10.4757  8.3689  6.0516  3.7624  3.7624  3.4178  2.5585  2.2148
  2.2148  1.7884  1.7884  1.7937  1.7425  0.0281  0.1083  0.1083  1.5432  1.4612
  1.4612  1.1975  1.1975  1.1310  1.1310  1.0312  1.0312  0.8748  0.8748  0.5058
  0.9760  0.8169  0.8169  0.5997  0.5997  0.6574  0.7046  0.7046  0.8010  0.8010
  0.7198  0.8734  0.8734  0.8387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.79144270
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.15527607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58669533
  PAW double counting   =     43233.37311999   -43333.05874927
  entropy T*S    EENTRO =        -0.17974619
  eigenvalues    EBANDS =     -5721.73555473
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27151440 eV

  energy without entropy =     -949.09176821  energy(sigma->0) =     -949.18164131


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4801
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time     48.6830: real time     49.1185
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      2.3105: real time      2.3308
    MIXING:  cpu time      0.0347: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time     51.5199: real time     51.9799

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.2606888E-05  (-0.4719554E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.855584     -2.875266 electrons x Angstroem
 Tr[quadrupol]    -10260.070295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196308 eV
 added-field ion interaction         64.264492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21748E-04    rms(broyden)= 0.21748E-04
  rms(prec ) = 0.30549E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8592
 31.0538 16.6278 10.1908  6.9111  5.3836  3.4504  3.4504  2.6645  2.6645  2.2240
  2.2240  1.8449  1.8449  1.7101  1.7101  0.0263  0.1164  0.1525  1.5575  1.3999
  1.3999  1.0650  1.0650  0.4466  1.0408  1.0408  0.9438  0.9438  0.8167  0.8167
  0.5833  0.7379  0.7379  0.8884  0.8884  0.8927  0.7679  0.6711  0.7069  0.7069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.78258973
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.19125200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58674633
  PAW double counting   =     43233.37393363   -43333.05956335
  entropy T*S    EENTRO =        -0.17974539
  eigenvalues    EBANDS =     -5721.69077458
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27151179 eV

  energy without entropy =     -949.09176640  energy(sigma->0) =     -949.18163910


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      0.4763: real time      0.4794
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     47.7595: real time     48.4408
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.3006: real time      2.3212
    MIXING:  cpu time      0.0325: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     50.5792: real time     51.2847

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) : 0.1813285E-05  (-0.3766323E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.855508     -2.875013 electrons x Angstroem
 Tr[quadrupol]    -10260.065640

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196274 eV
 added-field ion interaction         64.258821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13019E-04    rms(broyden)= 0.13019E-04
  rms(prec ) = 0.18683E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8787
 31.3285 17.0191 10.1444  7.5372  5.6391  4.1652  3.1694  3.1694  2.5703  2.2276
  2.2276  1.7546  1.7546  1.8115  1.8115  1.7212  0.0241  0.1271  0.1271  1.1703
  1.1703  1.3660  1.3163  0.4613  0.8418  0.8418  1.0484  1.0484  0.9775  0.9775
  0.8464  0.8464  0.9100  0.9100  0.8733  0.5906  0.6979  0.6979  0.7637  0.6707
  0.6707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.77695310
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.21070080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58678705
  PAW double counting   =     43233.37620458   -43333.06183568
  entropy T*S    EENTRO =        -0.17975506
  eigenvalues    EBANDS =     -5721.66571703
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27150998 eV

  energy without entropy =     -949.09175492  energy(sigma->0) =     -949.18163245


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4779
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     48.1378: real time     48.5808
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time     48.6207: real time     49.0670

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) : 0.5587935E-08  (-0.3891275E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0841231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.855483     -2.874928 electrons x Angstroem
 Tr[quadrupol]    -10260.055218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196262 eV
 added-field ion interaction         64.256937 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.77508034
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.21816497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58680431
  PAW double counting   =     43233.37423230   -43333.05986486
  entropy T*S    EENTRO =        -0.17975113
  eigenvalues    EBANDS =     -5721.65639980
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.27150997 eV

  energy without entropy =     -949.09175884  energy(sigma->0) =     -949.18163441


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




 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 -62.6064       2 -56.7395       3 -57.3613       4 -57.0636       5 -57.6418
       6 -62.4397       7 -57.2848       8 -57.9349       9 -61.1248      10 -57.6340
      11 -58.2705      12 -57.9661      13 -58.5807      14 -61.7073      15 -60.4753
      16 -61.0593      17 -58.8894      18 -58.5758      19 -59.2066      20 -58.8946
      21 -59.5175      22 -61.3600      23 -60.7644      24 -59.2049      25 -59.8359
      26 -60.4477      27 -59.8305      28 -59.5216      29 -60.1512      30 -58.2586
      31 -60.1431      32 -61.4587      33 -55.9850      34 -56.5633      35 -56.0611
      36 -62.4900      37 -56.1565      38 -61.8706      39 -56.6918      40 -60.7812
      41 -56.1066      42 -56.9475      43 -56.1098      44 -62.4783      45 -61.6693
      46 -56.1261      47 -62.4872      48 -62.7146      49 -44.6669      50 -43.7356
      51 -42.4832      52 -43.1132      53 -45.2615      54 -44.3486      55 -40.1138
      56 -42.7996      57 -43.4223      58 -42.7973      59 -45.6954      60 -43.1113
      61 -43.7435      62 -46.8332      63 -39.6971      64 -46.7232      65 -43.4299
      66 -44.0610      67 -39.7124      68 -46.7006      69 -42.4862      70 -46.7542
      71 -40.8691      72 -40.6008      73 -40.6254      74 -41.2561      75 -46.5217
      76 -45.3818      77 -40.0559      78 -40.9575      79 -41.5480      80 -45.0593
      81 -45.5405      82 -42.1671      83 -46.4820      84 -41.8458      85 -40.4171
      86 -44.6870      87 -39.8203      88 -41.5400      89 -42.1749      90 -45.5992
      91 -44.9483      92 -41.8683      93 -44.0465      94 -39.8340      95 -41.2034
      96 -44.3884      97 -75.4652      98 -74.7027      99 -75.2600     100 -74.9410
     101 -75.2917     102 -76.0817     103 -75.8936     104 -75.9577     105 -75.9354
     106 -75.0415     107 -74.3654     108 -72.4730     109 -74.0319     110 -70.9455
     111 -71.2182     112 -70.5332     113 -70.8682     114 -70.2790     115 -70.6477
     116 -71.5500     117 -70.1484     118 -69.5900     119 -69.7367     120 -69.6584
     121 -69.7726     122 -69.7118     123 -69.7180     124 -70.3262     125 -71.2255
     126 -71.8422     127 -71.5185     128 -74.3487     129 -73.7344     130 -74.0583
     131 -73.4197     132 -73.7273     133 -73.1015     134 -73.4143     135 -72.7902
     136 -73.1051     137 -75.9678     138 -72.7887     139 -72.1645     140 -72.4784
     141 -71.8544     142 -72.1596     143 -74.6453     144 -76.1917
 
 
 
 E-fermi :  -4.1851     XC(G=0):  -3.4453     alpha+bet : -2.1645

 Fermi energy:        -4.1850795961

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3871      2.00000
      2     -25.2634      2.00000
      3     -25.2155      2.00000
      4     -25.1950      2.00000
      5     -25.0672      2.00000
      6     -25.0280      2.00000
      7     -24.6276      2.00000
      8     -24.4438      2.00000
      9     -24.4186      2.00000
     10     -24.1935      2.00000
     11     -24.0944      2.00000
     12     -23.8543      2.00000
     13     -23.7991      2.00000
     14     -23.5180      2.00000
     15     -23.5019      2.00000
     16     -23.2107      2.00000
     17     -23.1851      2.00000
     18     -22.8870      2.00000
     19     -22.8802      2.00000
     20     -22.5724      2.00000
     21     -22.5672      2.00000
     22     -22.2578      2.00000
     23     -22.2543      2.00000
     24     -21.9430      2.00000
     25     -21.9415      2.00000
     26     -21.6311      2.00000
     27     -21.6259      2.00000
     28     -21.3172      2.00000
     29     -21.3123      2.00000
     30     -21.0069      2.00000
     31     -20.9953      2.00000
     32     -20.7024      2.00000
     33     -20.6717      2.00000
     34     -20.3783      2.00000
     35     -20.3706      2.00000
     36     -20.0969      2.00000
     37     -20.0224      2.00000
     38     -19.7996      2.00000
     39     -19.6858      2.00000
     40     -19.4746      2.00000
     41     -19.4271      2.00000
     42     -19.2941      2.00000
     43     -18.9119      2.00000
     44     -18.8826      2.00000
     45     -18.8402      2.00000
     46     -18.7787      2.00000
     47     -18.7370      2.00000
     48     -18.6879      2.00000
     49     -17.1058      2.00000
     50     -17.0012      2.00000
     51     -16.9953      2.00000
     52     -16.9514      2.00000
     53     -16.8095      2.00000
     54     -16.7984      2.00000
     55     -16.2502      2.00000
     56     -16.1298      2.00000
     57     -16.0824      2.00000
     58     -15.9069      2.00000
     59     -15.7879      2.00000
     60     -15.5808      2.00000
     61     -15.4729      2.00000
     62     -15.2126      2.00000
     63     -15.1924      2.00000
     64     -14.9144      2.00000
     65     -14.8757      2.00000
     66     -14.5883      2.00000
     67     -14.5724      2.00000
     68     -14.2697      2.00000
     69     -14.2621      2.00000
     70     -13.9564      2.00000
     71     -13.9487      2.00000
     72     -13.6399      2.00000
     73     -13.6375      2.00000
     74     -13.3264      2.00000
     75     -13.3233      2.00000
     76     -13.0128      2.00000
     77     -13.0096      2.00000
     78     -12.7023      2.00000
     79     -12.6927      2.00000
     80     -12.3961      2.00000
     81     -12.3708      2.00000
     82     -12.0742      2.00000
     83     -12.0673      2.00000
     84     -11.9240      2.00000
     85     -11.8401      2.00000
     86     -11.7870      2.00000
     87     -11.7560      2.00000
     88     -11.7246      2.00000
     89     -11.6889      2.00000
     90     -11.5804      2.00000
     91     -11.5596      2.00000
     92     -11.4855      2.00000
     93     -11.4349      2.00000
     94     -11.3912      2.00000
     95     -11.3092      2.00000
     96     -11.2810      2.00000
     97     -11.2650      2.00000
     98     -11.1575      2.00000
     99     -11.1276      2.00000
    100     -11.0988      2.00000
    101     -11.0898      2.00000
    102     -11.0868      2.00000
    103     -11.0129      2.00000
    104     -10.9547      2.00000
    105     -10.9457      2.00000
    106     -10.9272      2.00000
    107     -10.8856      2.00000
    108     -10.8214      2.00000
    109     -10.8084      2.00000
    110     -10.8019      2.00000
    111     -10.7511      2.00000
    112     -10.6153      2.00000
    113     -10.5945      2.00000
    114     -10.5933      2.00000
    115     -10.5399      2.00000
    116     -10.5081      2.00000
    117     -10.4400      2.00000
    118     -10.3715      2.00000
    119     -10.3348      2.00000
    120     -10.3323      2.00000
    121     -10.3034      2.00000
    122     -10.2632      2.00000
    123     -10.2189      2.00000
    124     -10.2159      2.00000
    125     -10.2110      2.00000
    126     -10.1985      2.00000
    127     -10.1913      2.00000
    128     -10.0701      2.00000
    129     -10.0101      2.00000
    130      -9.9680      2.00000
    131      -9.9261      2.00000
    132      -9.8959      2.00000
    133      -9.8774      2.00000
    134      -9.7514      2.00000
    135      -9.7056      2.00000
    136      -9.6329      2.00000
    137      -9.6170      2.00000
    138      -9.5831      2.00000
    139      -9.5830      2.00000
    140      -9.4258      2.00000
    141      -9.4007      2.00000
    142      -9.2987      2.00000
    143      -9.2978      2.00000
    144      -9.2858      2.00000
    145      -9.2726      2.00000
    146      -9.1147      2.00000
    147      -9.0856      2.00000
    148      -8.9909      2.00000
    149      -8.9842      2.00000
    150      -8.9678      2.00000
    151      -8.9590      2.00000
    152      -8.7992      2.00000
    153      -8.7735      2.00000
    154      -8.6706      2.00000
    155      -8.6686      2.00000
    156      -8.6619      2.00000
    157      -8.6455      2.00000
    158      -8.4850      2.00000
    159      -8.4601      2.00000
    160      -8.3568      2.00000
    161      -8.3536      2.00000
    162      -8.3493      2.00000
    163      -8.3316      2.00000
    164      -8.1712      2.00000
    165      -8.1463      2.00000
    166      -8.0438      2.00000
    167      -8.0394      2.00000
    168      -8.0360      2.00000
    169      -8.0170      2.00000
    170      -7.8574      2.00000
    171      -7.8326      2.00000
    172      -7.7297      2.00000
    173      -7.7248      2.00000
    174      -7.7231      2.00000
    175      -7.7045      2.00000
    176      -7.5438      2.00000
    177      -7.5187      2.00000
    178      -7.4206      2.00000
    179      -7.4126      2.00000
    180      -7.4077      2.00000
    181      -7.3848      2.00000
    182      -7.2301      2.00000
    183      -7.2050      2.00000
    184      -7.1126      2.00000
    185      -7.0984      2.00000
    186      -7.0945      2.00000
    187      -7.0627      2.00000
    188      -6.9167      2.00000
    189      -6.8907      2.00000
    190      -6.7919      2.00000
    191      -6.7885      2.00000
    192      -6.7770      2.00000
    193      -6.7668      2.00000
    194      -6.6058      2.00000
    195      -6.5750      2.00000
    196      -6.5207      2.00000
    197      -6.4826      2.00000
    198      -6.4550      2.00000
    199      -6.3843      2.00000
    200      -6.2901      2.00000
    201      -6.2626      2.00000
    202      -6.1840      2.00000
    203      -6.1583      2.00000
    204      -6.1544      2.00000
    205      -6.0633      2.00000
    206      -5.9788      2.00000
    207      -5.9341      2.00000
    208      -5.8762      2.00000
    209      -5.8690      2.00000
    210      -5.8054      2.00000
    211      -5.7988      2.00000
    212      -5.6854      2.00000
    213      -5.6673      2.00000
    214      -5.6067      2.00000
    215      -5.5764      2.00000
    216      -5.4782      2.00000
    217      -5.3753      2.00000
    218      -5.3200      2.00000
    219      -5.2559      2.00000
    220      -5.1987      2.00000
    221      -5.1568      2.00000
    222      -5.1302      2.00000
    223      -5.0418      2.00000
    224      -4.9906      2.00000
    225      -4.8933      2.00000
    226      -4.7798      2.00000
    227      -4.7480      2.00000
    228      -4.6741      2.00000
    229      -4.6477      2.00000
    230      -4.6339      2.00000
    231      -4.5136      2.00000
    232      -4.4204      1.99913
    233      -4.4089      1.99845
    234      -4.3725      1.99196
    235      -4.3635      1.98840
    236      -4.3163      1.93651
    237      -4.3017      1.90092
    238      -4.2700      1.77015
    239      -4.2407      1.56818
    240      -4.2138      1.31564
    241      -4.2058      1.23030
    242      -4.1406      0.52948
    243      -3.9881      0.00533
    244      -3.7118      0.00000
    245      -3.4101      0.00000
    246      -3.3073      0.00000
    247      -3.0772      0.00000
    248      -3.0329      0.00000
    249      -2.9984      0.00000
    250      -2.9390      0.00000
    251      -2.8636      0.00000
    252      -2.8491      0.00000
    253      -2.7690      0.00000
    254      -2.7060      0.00000
    255      -2.6410      0.00000
    256      -2.6092      0.00000
    257      -2.5350      0.00000
    258      -2.4546      0.00000
    259      -2.4179      0.00000
    260      -2.3905      0.00000
    261      -2.2378      0.00000
    262      -2.1590      0.00000
    263      -2.1312      0.00000
    264      -2.1309      0.00000
    265      -2.0655      0.00000
    266      -2.0014      0.00000
    267      -1.9163      0.00000
    268      -1.9116      0.00000
    269      -1.9060      0.00000
    270      -1.8027      0.00000
    271      -1.7845      0.00000
    272      -1.7401      0.00000
    273      -1.6998      0.00000
    274      -1.6670      0.00000
    275      -1.6050      0.00000
    276      -1.5765      0.00000
    277      -1.4569      0.00000
    278      -1.4448      0.00000
    279      -1.4332      0.00000
    280      -1.3385      0.00000
    281      -1.2660      0.00000
    282      -1.2496      0.00000
    283      -1.1603      0.00000
    284      -1.1432      0.00000
    285      -1.1104      0.00000
    286      -1.0027      0.00000
    287      -0.9843      0.00000
    288      -0.9762      0.00000
    289      -0.8984      0.00000
    290      -0.8219      0.00000
    291      -0.7997      0.00000
    292      -0.7349      0.00000
    293      -0.6829      0.00000
    294      -0.6558      0.00000
    295      -0.5545      0.00000
    296      -0.5019      0.00000
    297      -0.4853      0.00000
    298      -0.4427      0.00000
    299      -0.3607      0.00000
    300      -0.3493      0.00000
    301      -0.2966      0.00000
    302      -0.2293      0.00000
    303      -0.1894      0.00000
    304      -0.1707      0.00000
    305      -0.1454      0.00000
    306      -0.0453      0.00000
    307      -0.0429      0.00000
    308      -0.0388      0.00000
    309       0.0937      0.00000
    310       0.1200      0.00000
    311       0.1421      0.00000
    312       0.1514      0.00000
    313       0.2506      0.00000
    314       0.2702      0.00000
    315       0.2753      0.00000
    316       0.3430      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3724      2.00000
      2     -25.2546      2.00000
      3     -25.2014      2.00000
      4     -25.1861      2.00000
      5     -25.0619      2.00000
      6     -25.0222      2.00000
      7     -24.6171      2.00000
      8     -24.4352      2.00000
      9     -24.4089      2.00000
     10     -24.1848      2.00000
     11     -24.0853      2.00000
     12     -23.8455      2.00000
     13     -23.7900      2.00000
     14     -23.5091      2.00000
     15     -23.4928      2.00000
     16     -23.2017      2.00000
     17     -23.1760      2.00000
     18     -22.8780      2.00000
     19     -22.8712      2.00000
     20     -22.5634      2.00000
     21     -22.5582      2.00000
     22     -22.2488      2.00000
     23     -22.2453      2.00000
     24     -21.9340      2.00000
     25     -21.9325      2.00000
     26     -21.6221      2.00000
     27     -21.6169      2.00000
     28     -21.3083      2.00000
     29     -21.3033      2.00000
     30     -20.9979      2.00000
     31     -20.9863      2.00000
     32     -20.6934      2.00000
     33     -20.6627      2.00000
     34     -20.3693      2.00000
     35     -20.3615      2.00000
     36     -20.0880      2.00000
     37     -20.0133      2.00000
     38     -19.7907      2.00000
     39     -19.6763      2.00000
     40     -19.4654      2.00000
     41     -19.4184      2.00000
     42     -19.2862      2.00000
     43     -18.9004      2.00000
     44     -18.8716      2.00000
     45     -18.8279      2.00000
     46     -18.7766      2.00000
     47     -18.7331      2.00000
     48     -18.6842      2.00000
     49     -17.0838      2.00000
     50     -16.9773      2.00000
     51     -16.9745      2.00000
     52     -16.9287      2.00000
     53     -16.7836      2.00000
     54     -16.7815      2.00000
     55     -16.2271      2.00000
     56     -16.1072      2.00000
     57     -16.0594      2.00000
     58     -15.8843      2.00000
     59     -15.7654      2.00000
     60     -15.5584      2.00000
     61     -15.4502      2.00000
     62     -15.1900      2.00000
     63     -15.1698      2.00000
     64     -14.8919      2.00000
     65     -14.8531      2.00000
     66     -14.5657      2.00000
     67     -14.5498      2.00000
     68     -14.2471      2.00000
     69     -14.2395      2.00000
     70     -13.9338      2.00000
     71     -13.9261      2.00000
     72     -13.6174      2.00000
     73     -13.6148      2.00000
     74     -13.3039      2.00000
     75     -13.3007      2.00000
     76     -12.9902      2.00000
     77     -12.9870      2.00000
     78     -12.6797      2.00000
     79     -12.6701      2.00000
     80     -12.3735      2.00000
     81     -12.3482      2.00000
     82     -12.0517      2.00000
     83     -12.0447      2.00000
     84     -11.8849      2.00000
     85     -11.8127      2.00000
     86     -11.7645      2.00000
     87     -11.7452      2.00000
     88     -11.7019      2.00000
     89     -11.6998      2.00000
     90     -11.5886      2.00000
     91     -11.5311      2.00000
     92     -11.5189      2.00000
     93     -11.4631      2.00000
     94     -11.4463      2.00000
     95     -11.4144      2.00000
     96     -11.3685      2.00000
     97     -11.3015      2.00000
     98     -11.2327      2.00000
     99     -11.1907      2.00000
    100     -11.1350      2.00000
    101     -11.1049      2.00000
    102     -11.0774      2.00000
    103     -11.0637      2.00000
    104     -10.9966      2.00000
    105     -10.9407      2.00000
    106     -10.9326      2.00000
    107     -10.9152      2.00000
    108     -10.8780      2.00000
    109     -10.8637      2.00000
    110     -10.8191      2.00000
    111     -10.7925      2.00000
    112     -10.6454      2.00000
    113     -10.5889      2.00000
    114     -10.5707      2.00000
    115     -10.5693      2.00000
    116     -10.5179      2.00000
    117     -10.4994      2.00000
    118     -10.4019      2.00000
    119     -10.3735      2.00000
    120     -10.3356      2.00000
    121     -10.3220      2.00000
    122     -10.3108      2.00000
    123     -10.2831      2.00000
    124     -10.2477      2.00000
    125     -10.1886      2.00000
    126     -10.1876      2.00000
    127     -10.1738      2.00000
    128     -10.1082      2.00000
    129     -10.0555      2.00000
    130     -10.0421      2.00000
    131      -9.9908      2.00000
    132      -9.9079      2.00000
    133      -9.8899      2.00000
    134      -9.7845      2.00000
    135      -9.7447      2.00000
    136      -9.7336      2.00000
    137      -9.6889      2.00000
    138      -9.6000      2.00000
    139      -9.5757      2.00000
    140      -9.4549      2.00000
    141      -9.4429      2.00000
    142      -9.3986      2.00000
    143      -9.3928      2.00000
    144      -9.2783      2.00000
    145      -9.2688      2.00000
    146      -9.1459      2.00000
    147      -9.1256      2.00000
    148      -9.0920      2.00000
    149      -9.0736      2.00000
    150      -8.9629      2.00000
    151      -8.9561      2.00000
    152      -8.8282      2.00000
    153      -8.8158      2.00000
    154      -8.7728      2.00000
    155      -8.7650      2.00000
    156      -8.6491      2.00000
    157      -8.6428      2.00000
    158      -8.5138      2.00000
    159      -8.5026      2.00000
    160      -8.4572      2.00000
    161      -8.4530      2.00000
    162      -8.3356      2.00000
    163      -8.3286      2.00000
    164      -8.2000      2.00000
    165      -8.1888      2.00000
    166      -8.1435      2.00000
    167      -8.1392      2.00000
    168      -8.0239      2.00000
    169      -8.0126      2.00000
    170      -7.8862      2.00000
    171      -7.8751      2.00000
    172      -7.8295      2.00000
    173      -7.8257      2.00000
    174      -7.7084      2.00000
    175      -7.7016      2.00000
    176      -7.5728      2.00000
    177      -7.5610      2.00000
    178      -7.5166      2.00000
    179      -7.5111      2.00000
    180      -7.4038      2.00000
    181      -7.3776      2.00000
    182      -7.2587      2.00000
    183      -7.2475      2.00000
    184      -7.2027      2.00000
    185      -7.1976      2.00000
    186      -7.0974      2.00000
    187      -7.0538      2.00000
    188      -6.9473      2.00000
    189      -6.9316      2.00000
    190      -6.8911      2.00000
    191      -6.8814      2.00000
    192      -6.7706      2.00000
    193      -6.7640      2.00000
    194      -6.6384      2.00000
    195      -6.6131      2.00000
    196      -6.5847      2.00000
    197      -6.5607      2.00000
    198      -6.5087      2.00000
    199      -6.3766      2.00000
    200      -6.3173      2.00000
    201      -6.3045      2.00000
    202      -6.2627      2.00000
    203      -6.2560      2.00000
    204      -6.1719      2.00000
    205      -6.0513      2.00000
    206      -6.0281      2.00000
    207      -5.9663      2.00000
    208      -5.9649      2.00000
    209      -5.9127      2.00000
    210      -5.8591      2.00000
    211      -5.7921      2.00000
    212      -5.7202      2.00000
    213      -5.6764      2.00000
    214      -5.6555      2.00000
    215      -5.6397      2.00000
    216      -5.5898      2.00000
    217      -5.4024      2.00000
    218      -5.3691      2.00000
    219      -5.3414      2.00000
    220      -5.3038      2.00000
    221      -5.1746      2.00000
    222      -5.1300      2.00000
    223      -5.0711      2.00000
    224      -5.0101      2.00000
    225      -4.8919      2.00000
    226      -4.8408      2.00000
    227      -4.8129      2.00000
    228      -4.7776      2.00000
    229      -4.7240      2.00000
    230      -4.6906      2.00000
    231      -4.5580      2.00000
    232      -4.4087      1.99843
    233      -4.3969      1.99726
    234      -4.3916      1.99651
    235      -4.3520      1.98174
    236      -4.3393      1.97084
    237      -4.2830      1.83401
    238      -4.2730      1.78633
    239      -4.2457      1.60871
    240      -4.2275      1.45118
    241      -4.1474      0.59366
    242      -4.0390      0.03885
    243      -3.8660      0.00001
    244      -3.6343      0.00000
    245      -3.4102      0.00000
    246      -3.3800      0.00000
    247      -3.3039      0.00000
    248      -3.2401      0.00000
    249      -3.1583      0.00000
    250      -3.0494      0.00000
    251      -2.9919      0.00000
    252      -2.9360      0.00000
    253      -2.8870      0.00000
    254      -2.7675      0.00000
    255      -2.6886      0.00000
    256      -2.5345      0.00000
    257      -2.5108      0.00000
    258      -2.3687      0.00000
    259      -2.3108      0.00000
    260      -2.2713      0.00000
    261      -2.2479      0.00000
    262      -2.2241      0.00000
    263      -2.0647      0.00000
    264      -2.0500      0.00000
    265      -1.9873      0.00000
    266      -1.9595      0.00000
    267      -1.9525      0.00000
    268      -1.8865      0.00000
    269      -1.7729      0.00000
    270      -1.7310      0.00000
    271      -1.6998      0.00000
    272      -1.6374      0.00000
    273      -1.6298      0.00000
    274      -1.6063      0.00000
    275      -1.5652      0.00000
    276      -1.4342      0.00000
    277      -1.3875      0.00000
    278      -1.3644      0.00000
    279      -1.3563      0.00000
    280      -1.3184      0.00000
    281      -1.2993      0.00000
    282      -1.2599      0.00000
    283      -1.2328      0.00000
    284      -1.0704      0.00000
    285      -1.0592      0.00000
    286      -1.0046      0.00000
    287      -0.9846      0.00000
    288      -0.9237      0.00000
    289      -0.8409      0.00000
    290      -0.7545      0.00000
    291      -0.7420      0.00000
    292      -0.6889      0.00000
    293      -0.6730      0.00000
    294      -0.6498      0.00000
    295      -0.5357      0.00000
    296      -0.4384      0.00000
    297      -0.4270      0.00000
    298      -0.3823      0.00000
    299      -0.3624      0.00000
    300      -0.3576      0.00000
    301      -0.2492      0.00000
    302      -0.1249      0.00000
    303      -0.1123      0.00000
    304      -0.0837      0.00000
    305      -0.0601      0.00000
    306      -0.0464      0.00000
    307       0.0574      0.00000
    308       0.1774      0.00000
    309       0.1810      0.00000
    310       0.1919      0.00000
    311       0.2019      0.00000
    312       0.2535      0.00000
    313       0.2558      0.00000
    314       0.2707      0.00000
    315       0.4882      0.00000
    316       0.5383      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3479      2.00000
      2     -25.2412      2.00000
      3     -25.1808      2.00000
      4     -25.1674      2.00000
      5     -25.0547      2.00000
      6     -25.0128      2.00000
      7     -24.5999      2.00000
      8     -24.4213      2.00000
      9     -24.3930      2.00000
     10     -24.1706      2.00000
     11     -24.0707      2.00000
     12     -23.8311      2.00000
     13     -23.7751      2.00000
     14     -23.4945      2.00000
     15     -23.4780      2.00000
     16     -23.1872      2.00000
     17     -23.1613      2.00000
     18     -22.8634      2.00000
     19     -22.8565      2.00000
     20     -22.5488      2.00000
     21     -22.5435      2.00000
     22     -22.2342      2.00000
     23     -22.2306      2.00000
     24     -21.9193      2.00000
     25     -21.9179      2.00000
     26     -21.6074      2.00000
     27     -21.6022      2.00000
     28     -21.2936      2.00000
     29     -21.2886      2.00000
     30     -20.9833      2.00000
     31     -20.9716      2.00000
     32     -20.6788      2.00000
     33     -20.6479      2.00000
     34     -20.3548      2.00000
     35     -20.3467      2.00000
     36     -20.0736      2.00000
     37     -19.9985      2.00000
     38     -19.7763      2.00000
     39     -19.6607      2.00000
     40     -19.4504      2.00000
     41     -19.4041      2.00000
     42     -19.2733      2.00000
     43     -18.8813      2.00000
     44     -18.8533      2.00000
     45     -18.8039      2.00000
     46     -18.7778      2.00000
     47     -18.7273      2.00000
     48     -18.6781      2.00000
     49     -17.0481      2.00000
     50     -16.9406      2.00000
     51     -16.9373      2.00000
     52     -16.8912      2.00000
     53     -16.7538      2.00000
     54     -16.7403      2.00000
     55     -16.1892      2.00000
     56     -16.0701      2.00000
     57     -16.0214      2.00000
     58     -15.8467      2.00000
     59     -15.7284      2.00000
     60     -15.5212      2.00000
     61     -15.4130      2.00000
     62     -15.1528      2.00000
     63     -15.1324      2.00000
     64     -14.8546      2.00000
     65     -14.8159      2.00000
     66     -14.5285      2.00000
     67     -14.5125      2.00000
     68     -14.2098      2.00000
     69     -14.2022      2.00000
     70     -13.8966      2.00000
     71     -13.8889      2.00000
     72     -13.5801      2.00000
     73     -13.5775      2.00000
     74     -13.2666      2.00000
     75     -13.2634      2.00000
     76     -12.9530      2.00000
     77     -12.9497      2.00000
     78     -12.6424      2.00000
     79     -12.6328      2.00000
     80     -12.3363      2.00000
     81     -12.3109      2.00000
     82     -12.0144      2.00000
     83     -12.0074      2.00000
     84     -11.8551      2.00000
     85     -11.8371      2.00000
     86     -11.7562      2.00000
     87     -11.7394      2.00000
     88     -11.7273      2.00000
     89     -11.7154      2.00000
     90     -11.6819      2.00000
     91     -11.6647      2.00000
     92     -11.5712      2.00000
     93     -11.5294      2.00000
     94     -11.4674      2.00000
     95     -11.4258      2.00000
     96     -11.4037      2.00000
     97     -11.3432      2.00000
     98     -11.3311      2.00000
     99     -11.2996      2.00000
    100     -11.1835      2.00000
    101     -11.1210      2.00000
    102     -11.0978      2.00000
    103     -11.0679      2.00000
    104     -11.0603      2.00000
    105     -11.0262      2.00000
    106     -10.9758      2.00000
    107     -10.9552      2.00000
    108     -10.9455      2.00000
    109     -10.8956      2.00000
    110     -10.8257      2.00000
    111     -10.7855      2.00000
    112     -10.7402      2.00000
    113     -10.7146      2.00000
    114     -10.5838      2.00000
    115     -10.5335      2.00000
    116     -10.5089      2.00000
    117     -10.4943      2.00000
    118     -10.4856      2.00000
    119     -10.4794      2.00000
    120     -10.4411      2.00000
    121     -10.4128      2.00000
    122     -10.2667      2.00000
    123     -10.2544      2.00000
    124     -10.2480      2.00000
    125     -10.2124      2.00000
    126     -10.1819      2.00000
    127     -10.1559      2.00000
    128     -10.1451      2.00000
    129     -10.1376      2.00000
    130     -10.1250      2.00000
    131     -10.1064      2.00000
    132      -9.9278      2.00000
    133      -9.8907      2.00000
    134      -9.8700      2.00000
    135      -9.8406      2.00000
    136      -9.8210      2.00000
    137      -9.7930      2.00000
    138      -9.6106      2.00000
    139      -9.5800      2.00000
    140      -9.5390      2.00000
    141      -9.5270      2.00000
    142      -9.5191      2.00000
    143      -9.4820      2.00000
    144      -9.2953      2.00000
    145      -9.2674      2.00000
    146      -9.2281      2.00000
    147      -9.2126      2.00000
    148      -9.2036      2.00000
    149      -9.1691      2.00000
    150      -8.9812      2.00000
    151      -8.9535      2.00000
    152      -8.9123      2.00000
    153      -8.8995      2.00000
    154      -8.8917      2.00000
    155      -8.8553      2.00000
    156      -8.6673      2.00000
    157      -8.6399      2.00000
    158      -8.5975      2.00000
    159      -8.5858      2.00000
    160      -8.5787      2.00000
    161      -8.5417      2.00000
    162      -8.3535      2.00000
    163      -8.3261      2.00000
    164      -8.2839      2.00000
    165      -8.2720      2.00000
    166      -8.2649      2.00000
    167      -8.2279      2.00000
    168      -8.0400      2.00000
    169      -8.0122      2.00000
    170      -7.9701      2.00000
    171      -7.9581      2.00000
    172      -7.9512      2.00000
    173      -7.9140      2.00000
    174      -7.7263      2.00000
    175      -7.6988      2.00000
    176      -7.6565      2.00000
    177      -7.6446      2.00000
    178      -7.6373      2.00000
    179      -7.6005      2.00000
    180      -7.4149      2.00000
    181      -7.3829      2.00000
    182      -7.3427      2.00000
    183      -7.3310      2.00000
    184      -7.3237      2.00000
    185      -7.2854      2.00000
    186      -7.1029      2.00000
    187      -7.0698      2.00000
    188      -7.0305      2.00000
    189      -7.0137      2.00000
    190      -7.0091      2.00000
    191      -6.9692      2.00000
    192      -6.7901      2.00000
    193      -6.7571      2.00000
    194      -6.7204      2.00000
    195      -6.7053      2.00000
    196      -6.6920      2.00000
    197      -6.6597      2.00000
    198      -6.5043      2.00000
    199      -6.4303      2.00000
    200      -6.4035      2.00000
    201      -6.3897      2.00000
    202      -6.3810      2.00000
    203      -6.3112      2.00000
    204      -6.1698      2.00000
    205      -6.1346      2.00000
    206      -6.1076      2.00000
    207      -6.0500      2.00000
    208      -6.0423      2.00000
    209      -5.9856      2.00000
    210      -5.8812      2.00000
    211      -5.8028      2.00000
    212      -5.7847      2.00000
    213      -5.7719      2.00000
    214      -5.7274      2.00000
    215      -5.7033      2.00000
    216      -5.6389      2.00000
    217      -5.4997      2.00000
    218      -5.4801      2.00000
    219      -5.4355      2.00000
    220      -5.4135      2.00000
    221      -5.2457      2.00000
    222      -5.2189      2.00000
    223      -5.0854      2.00000
    224      -5.0399      2.00000
    225      -4.9694      2.00000
    226      -4.9256      2.00000
    227      -4.9047      2.00000
    228      -4.8444      2.00000
    229      -4.7762      2.00000
    230      -4.7590      2.00000
    231      -4.5684      2.00000
    232      -4.4726      1.99995
    233      -4.4092      1.99848
    234      -4.3875      1.99580
    235      -4.3690      1.99070
    236      -4.3625      1.98791
    237      -4.3313      1.96132
    238      -4.3200      1.94365
    239      -4.2912      1.86660
    240      -4.2812      1.82610
    241      -4.1624      0.74887
    242      -4.0226      0.02154
    243      -3.9608      0.00151
    244      -3.7509      0.00000
    245      -3.6599      0.00000
    246      -3.5058      0.00000
    247      -3.4190      0.00000
    248      -3.3251      0.00000
    249      -3.2583      0.00000
    250      -3.1831      0.00000
    251      -3.0853      0.00000
    252      -3.0100      0.00000
    253      -2.7840      0.00000
    254      -2.7521      0.00000
    255      -2.6393      0.00000
    256      -2.5749      0.00000
    257      -2.4497      0.00000
    258      -2.3973      0.00000
    259      -2.3486      0.00000
    260      -2.2788      0.00000
    261      -2.2710      0.00000
    262      -2.0672      0.00000
    263      -2.0483      0.00000
    264      -2.0022      0.00000
    265      -1.9608      0.00000
    266      -1.9121      0.00000
    267      -1.8835      0.00000
    268      -1.7451      0.00000
    269      -1.7029      0.00000
    270      -1.6302      0.00000
    271      -1.6163      0.00000
    272      -1.4660      0.00000
    273      -1.4087      0.00000
    274      -1.3989      0.00000
    275      -1.3656      0.00000
    276      -1.3162      0.00000
    277      -1.3062      0.00000
    278      -1.1865      0.00000
    279      -1.1536      0.00000
    280      -1.0870      0.00000
    281      -1.0706      0.00000
    282      -0.9994      0.00000
    283      -0.9892      0.00000
    284      -0.8803      0.00000
    285      -0.7735      0.00000
    286      -0.7578      0.00000
    287      -0.7014      0.00000
    288      -0.6823      0.00000
    289      -0.6767      0.00000
    290      -0.6051      0.00000
    291      -0.4622      0.00000
    292      -0.4520      0.00000
    293      -0.4438      0.00000
    294      -0.3687      0.00000
    295      -0.3634      0.00000
    296      -0.3384      0.00000
    297      -0.2911      0.00000
    298      -0.2195      0.00000
    299      -0.1406      0.00000
    300      -0.1296      0.00000
    301      -0.0546      0.00000
    302      -0.0514      0.00000
    303      -0.0435      0.00000
    304      -0.0071      0.00000
    305       0.1352      0.00000
    306       0.1730      0.00000
    307       0.1836      0.00000
    308       0.2591      0.00000
    309       0.2646      0.00000
    310       0.2888      0.00000
    311       0.3231      0.00000
    312       0.3674      0.00000
    313       0.4601      0.00000
    314       0.4954      0.00000
    315       0.5113      0.00000
    316       0.5603      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.3871      2.00000
      2     -25.2636      2.00000
      3     -25.2148      2.00000
      4     -25.1955      2.00000
      5     -25.0672      2.00000
      6     -25.0280      2.00000
      7     -24.6276      2.00000
      8     -24.4438      2.00000
      9     -24.4186      2.00000
     10     -24.1935      2.00000
     11     -24.0944      2.00000
     12     -23.8543      2.00000
     13     -23.7991      2.00000
     14     -23.5180      2.00000
     15     -23.5019      2.00000
     16     -23.2107      2.00000
     17     -23.1851      2.00000
     18     -22.8870      2.00000
     19     -22.8802      2.00000
     20     -22.5724      2.00000
     21     -22.5672      2.00000
     22     -22.2578      2.00000
     23     -22.2543      2.00000
     24     -21.9430      2.00000
     25     -21.9415      2.00000
     26     -21.6311      2.00000
     27     -21.6259      2.00000
     28     -21.3172      2.00000
     29     -21.3123      2.00000
     30     -21.0069      2.00000
     31     -20.9953      2.00000
     32     -20.7024      2.00000
     33     -20.6717      2.00000
     34     -20.3783      2.00000
     35     -20.3706      2.00000
     36     -20.0969      2.00000
     37     -20.0224      2.00000
     38     -19.7996      2.00000
     39     -19.6858      2.00000
     40     -19.4746      2.00000
     41     -19.4271      2.00000
     42     -19.2941      2.00000
     43     -18.9118      2.00000
     44     -18.8827      2.00000
     45     -18.8400      2.00000
     46     -18.7789      2.00000
     47     -18.7369      2.00000
     48     -18.6879      2.00000
     49     -17.1058      2.00000
     50     -17.0011      2.00000
     51     -16.9955      2.00000
     52     -16.9514      2.00000
     53     -16.8095      2.00000
     54     -16.7984      2.00000
     55     -16.2502      2.00000
     56     -16.1299      2.00000
     57     -16.0824      2.00000
     58     -15.9069      2.00000
     59     -15.7879      2.00000
     60     -15.5808      2.00000
     61     -15.4729      2.00000
     62     -15.2126      2.00000
     63     -15.1924      2.00000
     64     -14.9144      2.00000
     65     -14.8757      2.00000
     66     -14.5883      2.00000
     67     -14.5724      2.00000
     68     -14.2697      2.00000
     69     -14.2621      2.00000
     70     -13.9564      2.00000
     71     -13.9487      2.00000
     72     -13.6399      2.00000
     73     -13.6375      2.00000
     74     -13.3264      2.00000
     75     -13.3233      2.00000
     76     -13.0128      2.00000
     77     -13.0096      2.00000
     78     -12.7023      2.00000
     79     -12.6927      2.00000
     80     -12.3961      2.00000
     81     -12.3708      2.00000
     82     -12.0742      2.00000
     83     -12.0673      2.00000
     84     -11.9220      2.00000
     85     -11.8377      2.00000
     86     -11.7870      2.00000
     87     -11.7624      2.00000
     88     -11.7246      2.00000
     89     -11.7008      2.00000
     90     -11.5653      2.00000
     91     -11.5500      2.00000
     92     -11.4855      2.00000
     93     -11.4353      2.00000
     94     -11.3912      2.00000
     95     -11.3400      2.00000
     96     -11.2801      2.00000
     97     -11.2422      2.00000
     98     -11.1575      2.00000
     99     -11.1276      2.00000
    100     -11.1200      2.00000
    101     -11.0958      2.00000
    102     -11.0600      2.00000
    103     -11.0085      2.00000
    104     -10.9547      2.00000
    105     -10.9542      2.00000
    106     -10.9283      2.00000
    107     -10.8834      2.00000
    108     -10.8218      2.00000
    109     -10.8056      2.00000
    110     -10.8049      2.00000
    111     -10.7518      2.00000
    112     -10.6157      2.00000
    113     -10.5945      2.00000
    114     -10.5902      2.00000
    115     -10.5399      2.00000
    116     -10.5090      2.00000
    117     -10.4401      2.00000
    118     -10.3715      2.00000
    119     -10.3348      2.00000
    120     -10.3327      2.00000
    121     -10.3035      2.00000
    122     -10.2621      2.00000
    123     -10.2207      2.00000
    124     -10.2140      2.00000
    125     -10.2109      2.00000
    126     -10.2010      2.00000
    127     -10.1914      2.00000
    128     -10.0681      2.00000
    129     -10.0100      2.00000
    130      -9.9681      2.00000
    131      -9.9251      2.00000
    132      -9.8987      2.00000
    133      -9.8773      2.00000
    134      -9.7497      2.00000
    135      -9.7056      2.00000
    136      -9.6329      2.00000
    137      -9.6160      2.00000
    138      -9.5855      2.00000
    139      -9.5830      2.00000
    140      -9.4228      2.00000
    141      -9.4022      2.00000
    142      -9.2978      2.00000
    143      -9.2973      2.00000
    144      -9.2858      2.00000
    145      -9.2757      2.00000
    146      -9.1119      2.00000
    147      -9.0867      2.00000
    148      -8.9909      2.00000
    149      -8.9827      2.00000
    150      -8.9678      2.00000
    151      -8.9622      2.00000
    152      -8.7961      2.00000
    153      -8.7749      2.00000
    154      -8.6691      2.00000
    155      -8.6686      2.00000
    156      -8.6619      2.00000
    157      -8.6487      2.00000
    158      -8.4818      2.00000
    159      -8.4616      2.00000
    160      -8.3554      2.00000
    161      -8.3536      2.00000
    162      -8.3493      2.00000
    163      -8.3347      2.00000
    164      -8.1680      2.00000
    165      -8.1478      2.00000
    166      -8.0424      2.00000
    167      -8.0394      2.00000
    168      -8.0360      2.00000
    169      -8.0200      2.00000
    170      -7.8542      2.00000
    171      -7.8341      2.00000
    172      -7.7283      2.00000
    173      -7.7248      2.00000
    174      -7.7231      2.00000
    175      -7.7077      2.00000
    176      -7.5406      2.00000
    177      -7.5202      2.00000
    178      -7.4199      2.00000
    179      -7.4126      2.00000
    180      -7.4077      2.00000
    181      -7.3872      2.00000
    182      -7.2269      2.00000
    183      -7.2065      2.00000
    184      -7.1124      2.00000
    185      -7.0984      2.00000
    186      -7.0945      2.00000
    187      -7.0648      2.00000
    188      -6.9135      2.00000
    189      -6.8921      2.00000
    190      -6.7908      2.00000
    191      -6.7885      2.00000
    192      -6.7770      2.00000
    193      -6.7696      2.00000
    194      -6.6034      2.00000
    195      -6.5756      2.00000
    196      -6.5213      2.00000
    197      -6.4826      2.00000
    198      -6.4550      2.00000
    199      -6.3862      2.00000
    200      -6.2866      2.00000
    201      -6.2638      2.00000
    202      -6.1845      2.00000
    203      -6.1583      2.00000
    204      -6.1544      2.00000
    205      -6.0649      2.00000
    206      -5.9768      2.00000
    207      -5.9335      2.00000
    208      -5.8762      2.00000
    209      -5.8702      2.00000
    210      -5.8054      2.00000
    211      -5.7995      2.00000
    212      -5.6849      2.00000
    213      -5.6670      2.00000
    214      -5.6066      2.00000
    215      -5.5764      2.00000
    216      -5.4782      2.00000
    217      -5.3772      2.00000
    218      -5.3184      2.00000
    219      -5.2559      2.00000
    220      -5.1987      2.00000
    221      -5.1600      2.00000
    222      -5.1235      2.00000
    223      -5.0418      2.00000
    224      -5.0006      2.00000
    225      -4.8801      2.00000
    226      -4.7934      2.00000
    227      -4.7405      2.00000
    228      -4.6748      2.00000
    229      -4.6473      2.00000
    230      -4.6347      2.00000
    231      -4.5124      2.00000
    232      -4.4204      1.99913
    233      -4.4088      1.99844
    234      -4.3634      1.98831
    235      -4.3588      1.98599
    236      -4.3226      1.94814
    237      -4.3031      1.90477
    238      -4.2610      1.71694
    239      -4.2381      1.54705
    240      -4.2174      1.35202
    241      -4.2072      1.24534
    242      -4.1824      0.96945
    243      -3.9475      0.00078
    244      -3.7253      0.00000
    245      -3.4103      0.00000
    246      -3.3001      0.00000
    247      -3.1370      0.00000
    248      -3.0324      0.00000
    249      -2.9723      0.00000
    250      -2.8865      0.00000
    251      -2.8755      0.00000
    252      -2.8333      0.00000
    253      -2.7736      0.00000
    254      -2.7218      0.00000
    255      -2.6088      0.00000
    256      -2.5962      0.00000
    257      -2.5351      0.00000
    258      -2.4852      0.00000
    259      -2.4192      0.00000
    260      -2.3722      0.00000
    261      -2.2971      0.00000
    262      -2.1617      0.00000
    263      -2.1374      0.00000
    264      -2.1309      0.00000
    265      -2.0871      0.00000
    266      -2.0453      0.00000
    267      -1.9117      0.00000
    268      -1.9060      0.00000
    269      -1.8888      0.00000
    270      -1.8022      0.00000
    271      -1.7822      0.00000
    272      -1.7348      0.00000
    273      -1.6829      0.00000
    274      -1.6670      0.00000
    275      -1.5764      0.00000
    276      -1.5082      0.00000
    277      -1.4553      0.00000
    278      -1.4328      0.00000
    279      -1.4095      0.00000
    280      -1.3385      0.00000
    281      -1.3318      0.00000
    282      -1.2659      0.00000
    283      -1.1447      0.00000
    284      -1.1270      0.00000
    285      -1.1108      0.00000
    286      -1.0193      0.00000
    287      -0.9845      0.00000
    288      -0.9760      0.00000
    289      -0.8376      0.00000
    290      -0.8213      0.00000
    291      -0.7988      0.00000
    292      -0.7149      0.00000
    293      -0.6829      0.00000
    294      -0.6557      0.00000
    295      -0.5648      0.00000
    296      -0.5023      0.00000
    297      -0.4863      0.00000
    298      -0.4258      0.00000
    299      -0.3607      0.00000
    300      -0.3524      0.00000
    301      -0.3493      0.00000
    302      -0.2806      0.00000
    303      -0.1920      0.00000
    304      -0.1806      0.00000
    305      -0.1664      0.00000
    306      -0.0993      0.00000
    307      -0.0558      0.00000
    308      -0.0429      0.00000
    309      -0.0388      0.00000
    310       0.0788      0.00000
    311       0.1253      0.00000
    312       0.1414      0.00000
    313       0.1935      0.00000
    314       0.2702      0.00000
    315       0.2776      0.00000
    316       0.3266      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.3724      2.00000
      2     -25.2546      2.00000
      3     -25.2011      2.00000
      4     -25.1863      2.00000
      5     -25.0619      2.00000
      6     -25.0222      2.00000
      7     -24.6171      2.00000
      8     -24.4352      2.00000
      9     -24.4089      2.00000
     10     -24.1848      2.00000
     11     -24.0853      2.00000
     12     -23.8455      2.00000
     13     -23.7900      2.00000
     14     -23.5091      2.00000
     15     -23.4928      2.00000
     16     -23.2017      2.00000
     17     -23.1760      2.00000
     18     -22.8780      2.00000
     19     -22.8712      2.00000
     20     -22.5634      2.00000
     21     -22.5582      2.00000
     22     -22.2488      2.00000
     23     -22.2453      2.00000
     24     -21.9340      2.00000
     25     -21.9325      2.00000
     26     -21.6221      2.00000
     27     -21.6169      2.00000
     28     -21.3083      2.00000
     29     -21.3033      2.00000
     30     -20.9979      2.00000
     31     -20.9863      2.00000
     32     -20.6934      2.00000
     33     -20.6627      2.00000
     34     -20.3693      2.00000
     35     -20.3615      2.00000
     36     -20.0880      2.00000
     37     -20.0133      2.00000
     38     -19.7907      2.00000
     39     -19.6763      2.00000
     40     -19.4654      2.00000
     41     -19.4184      2.00000
     42     -19.2862      2.00000
     43     -18.9004      2.00000
     44     -18.8717      2.00000
     45     -18.8279      2.00000
     46     -18.7767      2.00000
     47     -18.7330      2.00000
     48     -18.6842      2.00000
     49     -17.0838      2.00000
     50     -16.9772      2.00000
     51     -16.9746      2.00000
     52     -16.9287      2.00000
     53     -16.7836      2.00000
     54     -16.7815      2.00000
     55     -16.2271      2.00000
     56     -16.1072      2.00000
     57     -16.0594      2.00000
     58     -15.8843      2.00000
     59     -15.7654      2.00000
     60     -15.5584      2.00000
     61     -15.4502      2.00000
     62     -15.1900      2.00000
     63     -15.1698      2.00000
     64     -14.8919      2.00000
     65     -14.8531      2.00000
     66     -14.5657      2.00000
     67     -14.5498      2.00000
     68     -14.2471      2.00000
     69     -14.2395      2.00000
     70     -13.9338      2.00000
     71     -13.9261      2.00000
     72     -13.6173      2.00000
     73     -13.6148      2.00000
     74     -13.3039      2.00000
     75     -13.3007      2.00000
     76     -12.9902      2.00000
     77     -12.9870      2.00000
     78     -12.6797      2.00000
     79     -12.6701      2.00000
     80     -12.3735      2.00000
     81     -12.3482      2.00000
     82     -12.0517      2.00000
     83     -12.0447      2.00000
     84     -11.8838      2.00000
     85     -11.8143      2.00000
     86     -11.7645      2.00000
     87     -11.7425      2.00000
     88     -11.7019      2.00000
     89     -11.6995      2.00000
     90     -11.5863      2.00000
     91     -11.5434      2.00000
     92     -11.5180      2.00000
     93     -11.4631      2.00000
     94     -11.4561      2.00000
     95     -11.3983      2.00000
     96     -11.3685      2.00000
     97     -11.2852      2.00000
     98     -11.2588      2.00000
     99     -11.1718      2.00000
    100     -11.1350      2.00000
    101     -11.1049      2.00000
    102     -11.0912      2.00000
    103     -11.0569      2.00000
    104     -11.0005      2.00000
    105     -10.9402      2.00000
    106     -10.9326      2.00000
    107     -10.9154      2.00000
    108     -10.8776      2.00000
    109     -10.8627      2.00000
    110     -10.8181      2.00000
    111     -10.7929      2.00000
    112     -10.6451      2.00000
    113     -10.5878      2.00000
    114     -10.5719      2.00000
    115     -10.5707      2.00000
    116     -10.5179      2.00000
    117     -10.4993      2.00000
    118     -10.4014      2.00000
    119     -10.3742      2.00000
    120     -10.3357      2.00000
    121     -10.3201      2.00000
    122     -10.3108      2.00000
    123     -10.2831      2.00000
    124     -10.2484      2.00000
    125     -10.1886      2.00000
    126     -10.1876      2.00000
    127     -10.1738      2.00000
    128     -10.1081      2.00000
    129     -10.0563      2.00000
    130     -10.0417      2.00000
    131      -9.9906      2.00000
    132      -9.9079      2.00000
    133      -9.8899      2.00000
    134      -9.7844      2.00000
    135      -9.7468      2.00000
    136      -9.7314      2.00000
    137      -9.6889      2.00000
    138      -9.6000      2.00000
    139      -9.5757      2.00000
    140      -9.4543      2.00000
    141      -9.4441      2.00000
    142      -9.3982      2.00000
    143      -9.3926      2.00000
    144      -9.2781      2.00000
    145      -9.2691      2.00000
    146      -9.1456      2.00000
    147      -9.1266      2.00000
    148      -9.0914      2.00000
    149      -9.0735      2.00000
    150      -8.9625      2.00000
    151      -8.9565      2.00000
    152      -8.8275      2.00000
    153      -8.8171      2.00000
    154      -8.7722      2.00000
    155      -8.7649      2.00000
    156      -8.6487      2.00000
    157      -8.6432      2.00000
    158      -8.5130      2.00000
    159      -8.5040      2.00000
    160      -8.4566      2.00000
    161      -8.4531      2.00000
    162      -8.3352      2.00000
    163      -8.3290      2.00000
    164      -8.1992      2.00000
    165      -8.1902      2.00000
    166      -8.1429      2.00000
    167      -8.1392      2.00000
    168      -8.0237      2.00000
    169      -8.0129      2.00000
    170      -7.8854      2.00000
    171      -7.8765      2.00000
    172      -7.8288      2.00000
    173      -7.8258      2.00000
    174      -7.7080      2.00000
    175      -7.7020      2.00000
    176      -7.5721      2.00000
    177      -7.5623      2.00000
    178      -7.5160      2.00000
    179      -7.5110      2.00000
    180      -7.4037      2.00000
    181      -7.3777      2.00000
    182      -7.2579      2.00000
    183      -7.2489      2.00000
    184      -7.2021      2.00000
    185      -7.1976      2.00000
    186      -7.0974      2.00000
    187      -7.0539      2.00000
    188      -6.9468      2.00000
    189      -6.9328      2.00000
    190      -6.8906      2.00000
    191      -6.8812      2.00000
    192      -6.7703      2.00000
    193      -6.7644      2.00000
    194      -6.6382      2.00000
    195      -6.6140      2.00000
    196      -6.5840      2.00000
    197      -6.5606      2.00000
    198      -6.5088      2.00000
    199      -6.3763      2.00000
    200      -6.3166      2.00000
    201      -6.3062      2.00000
    202      -6.2629      2.00000
    203      -6.2550      2.00000
    204      -6.1720      2.00000
    205      -6.0510      2.00000
    206      -6.0281      2.00000
    207      -5.9714      2.00000
    208      -5.9602      2.00000
    209      -5.9126      2.00000
    210      -5.8590      2.00000
    211      -5.7920      2.00000
    212      -5.7203      2.00000
    213      -5.6768      2.00000
    214      -5.6552      2.00000
    215      -5.6396      2.00000
    216      -5.5898      2.00000
    217      -5.4027      2.00000
    218      -5.3669      2.00000
    219      -5.3437      2.00000
    220      -5.3035      2.00000
    221      -5.1733      2.00000
    222      -5.1313      2.00000
    223      -5.0742      2.00000
    224      -5.0060      2.00000
    225      -4.8911      2.00000
    226      -4.8434      2.00000
    227      -4.8098      2.00000
    228      -4.7798      2.00000
    229      -4.7241      2.00000
    230      -4.6909      2.00000
    231      -4.5573      2.00000
    232      -4.4095      1.99849
    233      -4.3980      1.99740
    234      -4.3898      1.99621
    235      -4.3538      1.98298
    236      -4.3378      1.96922
    237      -4.2860      1.84656
    238      -4.2694      1.76685
    239      -4.2447      1.60070
    240      -4.2290      1.46529
    241      -4.1400      0.52341
    242      -4.0492      0.05471
    243      -3.8645      0.00001
    244      -3.6342      0.00000
    245      -3.4135      0.00000
    246      -3.3766      0.00000
    247      -3.3019      0.00000
    248      -3.2420      0.00000
    249      -3.1486      0.00000
    250      -3.0551      0.00000
    251      -2.9869      0.00000
    252      -2.9336      0.00000
    253      -2.8851      0.00000
    254      -2.8352      0.00000
    255      -2.6366      0.00000
    256      -2.5321      0.00000
    257      -2.4932      0.00000
    258      -2.3612      0.00000
    259      -2.3104      0.00000
    260      -2.2819      0.00000
    261      -2.2500      0.00000
    262      -2.1913      0.00000
    263      -2.0766      0.00000
    264      -2.0401      0.00000
    265      -1.9907      0.00000
    266      -1.9669      0.00000
    267      -1.9454      0.00000
    268      -1.9106      0.00000
    269      -1.7931      0.00000
    270      -1.7475      0.00000
    271      -1.7226      0.00000
    272      -1.6918      0.00000
    273      -1.6333      0.00000
    274      -1.6112      0.00000
    275      -1.5317      0.00000
    276      -1.4347      0.00000
    277      -1.3861      0.00000
    278      -1.3614      0.00000
    279      -1.3488      0.00000
    280      -1.3169      0.00000
    281      -1.3046      0.00000
    282      -1.2580      0.00000
    283      -1.0675      0.00000
    284      -1.0634      0.00000
    285      -1.0556      0.00000
    286      -1.0239      0.00000
    287      -1.0068      0.00000
    288      -0.9891      0.00000
    289      -0.7710      0.00000
    290      -0.7484      0.00000
    291      -0.7404      0.00000
    292      -0.6955      0.00000
    293      -0.6830      0.00000
    294      -0.6735      0.00000
    295      -0.4939      0.00000
    296      -0.4329      0.00000
    297      -0.4246      0.00000
    298      -0.3887      0.00000
    299      -0.3680      0.00000
    300      -0.3646      0.00000
    301      -0.1951      0.00000
    302      -0.1192      0.00000
    303      -0.1118      0.00000
    304      -0.0904      0.00000
    305      -0.0619      0.00000
    306      -0.0523      0.00000
    307       0.0074      0.00000
    308       0.0532      0.00000
    309       0.1710      0.00000
    310       0.1950      0.00000
    311       0.2035      0.00000
    312       0.2501      0.00000
    313       0.2566      0.00000
    314       0.2629      0.00000
    315       0.3621      0.00000
    316       0.4536      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.3479      2.00000
      2     -25.2412      2.00000
      3     -25.1808      2.00000
      4     -25.1674      2.00000
      5     -25.0547      2.00000
      6     -25.0128      2.00000
      7     -24.5999      2.00000
      8     -24.4213      2.00000
      9     -24.3930      2.00000
     10     -24.1706      2.00000
     11     -24.0707      2.00000
     12     -23.8311      2.00000
     13     -23.7751      2.00000
     14     -23.4945      2.00000
     15     -23.4780      2.00000
     16     -23.1872      2.00000
     17     -23.1613      2.00000
     18     -22.8634      2.00000
     19     -22.8565      2.00000
     20     -22.5488      2.00000
     21     -22.5435      2.00000
     22     -22.2342      2.00000
     23     -22.2306      2.00000
     24     -21.9193      2.00000
     25     -21.9179      2.00000
     26     -21.6074      2.00000
     27     -21.6022      2.00000
     28     -21.2936      2.00000
     29     -21.2886      2.00000
     30     -20.9833      2.00000
     31     -20.9716      2.00000
     32     -20.6788      2.00000
     33     -20.6479      2.00000
     34     -20.3548      2.00000
     35     -20.3467      2.00000
     36     -20.0736      2.00000
     37     -19.9985      2.00000
     38     -19.7763      2.00000
     39     -19.6607      2.00000
     40     -19.4504      2.00000
     41     -19.4041      2.00000
     42     -19.2733      2.00000
     43     -18.8813      2.00000
     44     -18.8533      2.00000
     45     -18.8039      2.00000
     46     -18.7778      2.00000
     47     -18.7273      2.00000
     48     -18.6781      2.00000
     49     -17.0481      2.00000
     50     -16.9408      2.00000
     51     -16.9371      2.00000
     52     -16.8912      2.00000
     53     -16.7538      2.00000
     54     -16.7403      2.00000
     55     -16.1892      2.00000
     56     -16.0701      2.00000
     57     -16.0214      2.00000
     58     -15.8467      2.00000
     59     -15.7284      2.00000
     60     -15.5212      2.00000
     61     -15.4130      2.00000
     62     -15.1528      2.00000
     63     -15.1324      2.00000
     64     -14.8546      2.00000
     65     -14.8159      2.00000
     66     -14.5285      2.00000
     67     -14.5125      2.00000
     68     -14.2098      2.00000
     69     -14.2023      2.00000
     70     -13.8965      2.00000
     71     -13.8889      2.00000
     72     -13.5801      2.00000
     73     -13.5776      2.00000
     74     -13.2666      2.00000
     75     -13.2634      2.00000
     76     -12.9530      2.00000
     77     -12.9497      2.00000
     78     -12.6424      2.00000
     79     -12.6328      2.00000
     80     -12.3363      2.00000
     81     -12.3109      2.00000
     82     -12.0144      2.00000
     83     -12.0074      2.00000
     84     -11.8556      2.00000
     85     -11.8381      2.00000
     86     -11.7655      2.00000
     87     -11.7391      2.00000
     88     -11.7273      2.00000
     89     -11.7185      2.00000
     90     -11.6647      2.00000
     91     -11.6576      2.00000
     92     -11.5739      2.00000
     93     -11.5308      2.00000
     94     -11.4630      2.00000
     95     -11.4258      2.00000
     96     -11.4124      2.00000
     97     -11.3668      2.00000
     98     -11.3311      2.00000
     99     -11.2788      2.00000
    100     -11.1841      2.00000
    101     -11.1165      2.00000
    102     -11.0978      2.00000
    103     -11.0679      2.00000
    104     -11.0613      2.00000
    105     -11.0297      2.00000
    106     -10.9806      2.00000
    107     -10.9533      2.00000
    108     -10.9417      2.00000
    109     -10.8956      2.00000
    110     -10.8219      2.00000
    111     -10.7885      2.00000
    112     -10.7410      2.00000
    113     -10.7149      2.00000
    114     -10.5813      2.00000
    115     -10.5335      2.00000
    116     -10.5122      2.00000
    117     -10.4984      2.00000
    118     -10.4794      2.00000
    119     -10.4761      2.00000
    120     -10.4415      2.00000
    121     -10.4183      2.00000
    122     -10.2667      2.00000
    123     -10.2544      2.00000
    124     -10.2460      2.00000
    125     -10.2121      2.00000
    126     -10.1791      2.00000
    127     -10.1559      2.00000
    128     -10.1452      2.00000
    129     -10.1376      2.00000
    130     -10.1257      2.00000
    131     -10.1104      2.00000
    132      -9.9249      2.00000
    133      -9.8915      2.00000
    134      -9.8683      2.00000
    135      -9.8387      2.00000
    136      -9.8217      2.00000
    137      -9.7979      2.00000
    138      -9.6075      2.00000
    139      -9.5813      2.00000
    140      -9.5364      2.00000
    141      -9.5247      2.00000
    142      -9.5201      2.00000
    143      -9.4877      2.00000
    144      -9.2919      2.00000
    145      -9.2689      2.00000
    146      -9.2259      2.00000
    147      -9.2103      2.00000
    148      -9.2044      2.00000
    149      -9.1748      2.00000
    150      -8.9777      2.00000
    151      -8.9550      2.00000
    152      -8.9100      2.00000
    153      -8.8969      2.00000
    154      -8.8928      2.00000
    155      -8.8610      2.00000
    156      -8.6638      2.00000
    157      -8.6414      2.00000
    158      -8.5951      2.00000
    159      -8.5834      2.00000
    160      -8.5798      2.00000
    161      -8.5475      2.00000
    162      -8.3500      2.00000
    163      -8.3277      2.00000
    164      -8.2814      2.00000
    165      -8.2696      2.00000
    166      -8.2660      2.00000
    167      -8.2337      2.00000
    168      -8.0365      2.00000
    169      -8.0137      2.00000
    170      -7.9676      2.00000
    171      -7.9557      2.00000
    172      -7.9522      2.00000
    173      -7.9197      2.00000
    174      -7.7228      2.00000
    175      -7.7004      2.00000
    176      -7.6541      2.00000
    177      -7.6422      2.00000
    178      -7.6384      2.00000
    179      -7.6063      2.00000
    180      -7.4118      2.00000
    181      -7.3840      2.00000
    182      -7.3402      2.00000
    183      -7.3286      2.00000
    184      -7.3249      2.00000
    185      -7.2911      2.00000
    186      -7.1002      2.00000
    187      -7.0705      2.00000
    188      -7.0280      2.00000
    189      -7.0123      2.00000
    190      -7.0098      2.00000
    191      -6.9746      2.00000
    192      -6.7870      2.00000
    193      -6.7584      2.00000
    194      -6.7185      2.00000
    195      -6.7030      2.00000
    196      -6.6925      2.00000
    197      -6.6654      2.00000
    198      -6.5026      2.00000
    199      -6.4301      2.00000
    200      -6.4006      2.00000
    201      -6.3889      2.00000
    202      -6.3831      2.00000
    203      -6.3147      2.00000
    204      -6.1686      2.00000
    205      -6.1331      2.00000
    206      -6.1058      2.00000
    207      -6.0504      2.00000
    208      -6.0440      2.00000
    209      -5.9882      2.00000
    210      -5.8790      2.00000
    211      -5.8015      2.00000
    212      -5.7877      2.00000
    213      -5.7674      2.00000
    214      -5.7276      2.00000
    215      -5.7080      2.00000
    216      -5.6378      2.00000
    217      -5.5002      2.00000
    218      -5.4777      2.00000
    219      -5.4348      2.00000
    220      -5.4154      2.00000
    221      -5.2458      2.00000
    222      -5.2191      2.00000
    223      -5.0892      2.00000
    224      -5.0321      2.00000
    225      -4.9691      2.00000
    226      -4.9308      2.00000
    227      -4.9023      2.00000
    228      -4.8497      2.00000
    229      -4.7765      2.00000
    230      -4.7546      2.00000
    231      -4.5696      2.00000
    232      -4.4694      1.99994
    233      -4.4079      1.99837
    234      -4.3872      1.99573
    235      -4.3687      1.99061
    236      -4.3628      1.98806
    237      -4.3316      1.96178
    238      -4.3270      1.95531
    239      -4.2925      1.87124
    240      -4.2761      1.80214
    241      -4.1681      0.80997
    242      -4.0215      0.02067
    243      -3.9490      0.00084
    244      -3.7672      0.00000
    245      -3.6498      0.00000
    246      -3.5024      0.00000
    247      -3.4216      0.00000
    248      -3.3295      0.00000
    249      -3.2513      0.00000
    250      -3.1865      0.00000
    251      -3.0905      0.00000
    252      -2.9994      0.00000
    253      -2.8063      0.00000
    254      -2.7545      0.00000
    255      -2.6173      0.00000
    256      -2.5712      0.00000
    257      -2.4597      0.00000
    258      -2.3951      0.00000
    259      -2.3481      0.00000
    260      -2.2749      0.00000
    261      -2.2450      0.00000
    262      -2.1019      0.00000
    263      -2.0650      0.00000
    264      -2.0273      0.00000
    265      -1.9591      0.00000
    266      -1.9153      0.00000
    267      -1.8107      0.00000
    268      -1.7584      0.00000
    269      -1.7326      0.00000
    270      -1.6084      0.00000
    271      -1.5950      0.00000
    272      -1.4891      0.00000
    273      -1.4303      0.00000
    274      -1.4109      0.00000
    275      -1.3660      0.00000
    276      -1.2962      0.00000
    277      -1.2782      0.00000
    278      -1.1853      0.00000
    279      -1.1305      0.00000
    280      -1.1096      0.00000
    281      -1.0938      0.00000
    282      -0.9770      0.00000
    283      -0.9642      0.00000
    284      -0.8723      0.00000
    285      -0.7995      0.00000
    286      -0.7874      0.00000
    287      -0.7794      0.00000
    288      -0.6619      0.00000
    289      -0.6495      0.00000
    290      -0.5429      0.00000
    291      -0.5158      0.00000
    292      -0.4809      0.00000
    293      -0.4655      0.00000
    294      -0.3874      0.00000
    295      -0.3476      0.00000
    296      -0.3355      0.00000
    297      -0.2695      0.00000
    298      -0.1692      0.00000
    299      -0.1526      0.00000
    300      -0.1410      0.00000
    301      -0.0348      0.00000
    302      -0.0307      0.00000
    303      -0.0212      0.00000
    304       0.0134      0.00000
    305       0.1448      0.00000
    306       0.1606      0.00000
    307       0.1712      0.00000
    308       0.2614      0.00000
    309       0.2816      0.00000
    310       0.2924      0.00000
    311       0.3106      0.00000
    312       0.3579      0.00000
    313       0.4440      0.00000
    314       0.4597      0.00000
    315       0.4773      0.00000
    316       0.5958      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.3871      2.00000
      2     -25.2640      2.00000
      3     -25.2137      2.00000
      4     -25.1964      2.00000
      5     -25.0671      2.00000
      6     -25.0280      2.00000
      7     -24.6276      2.00000
      8     -24.4438      2.00000
      9     -24.4186      2.00000
     10     -24.1935      2.00000
     11     -24.0944      2.00000
     12     -23.8543      2.00000
     13     -23.7991      2.00000
     14     -23.5180      2.00000
     15     -23.5019      2.00000
     16     -23.2107      2.00000
     17     -23.1851      2.00000
     18     -22.8870      2.00000
     19     -22.8802      2.00000
     20     -22.5724      2.00000
     21     -22.5672      2.00000
     22     -22.2578      2.00000
     23     -22.2543      2.00000
     24     -21.9430      2.00000
     25     -21.9415      2.00000
     26     -21.6311      2.00000
     27     -21.6259      2.00000
     28     -21.3172      2.00000
     29     -21.3123      2.00000
     30     -21.0069      2.00000
     31     -20.9953      2.00000
     32     -20.7024      2.00000
     33     -20.6717      2.00000
     34     -20.3783      2.00000
     35     -20.3706      2.00000
     36     -20.0969      2.00000
     37     -20.0224      2.00000
     38     -19.7996      2.00000
     39     -19.6858      2.00000
     40     -19.4746      2.00000
     41     -19.4271      2.00000
     42     -19.2941      2.00000
     43     -18.9118      2.00000
     44     -18.8830      2.00000
     45     -18.8397      2.00000
     46     -18.7792      2.00000
     47     -18.7367      2.00000
     48     -18.6880      2.00000
     49     -17.1058      2.00000
     50     -17.0009      2.00000
     51     -16.9957      2.00000
     52     -16.9514      2.00000
     53     -16.8096      2.00000
     54     -16.7984      2.00000
     55     -16.2502      2.00000
     56     -16.1299      2.00000
     57     -16.0824      2.00000
     58     -15.9069      2.00000
     59     -15.7879      2.00000
     60     -15.5808      2.00000
     61     -15.4729      2.00000
     62     -15.2126      2.00000
     63     -15.1924      2.00000
     64     -14.9144      2.00000
     65     -14.8757      2.00000
     66     -14.5883      2.00000
     67     -14.5724      2.00000
     68     -14.2697      2.00000
     69     -14.2621      2.00000
     70     -13.9564      2.00000
     71     -13.9487      2.00000
     72     -13.6399      2.00000
     73     -13.6375      2.00000
     74     -13.3264      2.00000
     75     -13.3233      2.00000
     76     -13.0128      2.00000
     77     -13.0096      2.00000
     78     -12.7023      2.00000
     79     -12.6927      2.00000
     80     -12.3961      2.00000
     81     -12.3708      2.00000
     82     -12.0742      2.00000
     83     -12.0673      2.00000
     84     -11.9184      2.00000
     85     -11.8335      2.00000
     86     -11.7870      2.00000
     87     -11.7723      2.00000
     88     -11.7246      2.00000
     89     -11.7164      2.00000
     90     -11.5536      2.00000
     91     -11.5222      2.00000
     92     -11.4855      2.00000
     93     -11.4327      2.00000
     94     -11.3912      2.00000
     95     -11.3817      2.00000
     96     -11.2784      2.00000
     97     -11.2200      2.00000
     98     -11.1575      2.00000
     99     -11.1351      2.00000
    100     -11.1276      2.00000
    101     -11.1054      2.00000
    102     -11.0310      2.00000
    103     -11.0020      2.00000
    104     -10.9728      2.00000
    105     -10.9547      2.00000
    106     -10.9299      2.00000
    107     -10.8796      2.00000
    108     -10.8222      2.00000
    109     -10.8103      2.00000
    110     -10.8013      2.00000
    111     -10.7531      2.00000
    112     -10.6162      2.00000
    113     -10.5945      2.00000
    114     -10.5851      2.00000
    115     -10.5399      2.00000
    116     -10.5105      2.00000
    117     -10.4402      2.00000
    118     -10.3717      2.00000
    119     -10.3348      2.00000
    120     -10.3334      2.00000
    121     -10.3035      2.00000
    122     -10.2600      2.00000
    123     -10.2224      2.00000
    124     -10.2121      2.00000
    125     -10.2107      2.00000
    126     -10.2052      2.00000
    127     -10.1916      2.00000
    128     -10.0648      2.00000
    129     -10.0100      2.00000
    130      -9.9682      2.00000
    131      -9.9228      2.00000
    132      -9.9039      2.00000
    133      -9.8773      2.00000
    134      -9.7469      2.00000
    135      -9.7058      2.00000
    136      -9.6329      2.00000
    137      -9.6139      2.00000
    138      -9.5900      2.00000
    139      -9.5830      2.00000
    140      -9.4161      2.00000
    141      -9.4064      2.00000
    142      -9.2978      2.00000
    143      -9.2931      2.00000
    144      -9.2858      2.00000
    145      -9.2825      2.00000
    146      -9.1065      2.00000
    147      -9.0894      2.00000
    148      -8.9909      2.00000
    149      -8.9781      2.00000
    150      -8.9695      2.00000
    151      -8.9678      2.00000
    152      -8.7893      2.00000
    153      -8.7790      2.00000
    154      -8.6686      2.00000
    155      -8.6643      2.00000
    156      -8.6619      2.00000
    157      -8.6561      2.00000
    158      -8.4743      2.00000
    159      -8.4664      2.00000
    160      -8.3536      2.00000
    161      -8.3508      2.00000
    162      -8.3493      2.00000
    163      -8.3420      2.00000
    164      -8.1606      2.00000
    165      -8.1526      2.00000
    166      -8.0394      2.00000
    167      -8.0388      2.00000
    168      -8.0360      2.00000
    169      -8.0263      2.00000
    170      -7.8467      2.00000
    171      -7.8389      2.00000
    172      -7.7248      2.00000
    173      -7.7237      2.00000
    174      -7.7231      2.00000
    175      -7.7149      2.00000
    176      -7.5334      2.00000
    177      -7.5248      2.00000
    178      -7.4183      2.00000
    179      -7.4126      2.00000
    180      -7.4077      2.00000
    181      -7.3915      2.00000
    182      -7.2196      2.00000
    183      -7.2111      2.00000
    184      -7.1118      2.00000
    185      -7.0984      2.00000
    186      -7.0945      2.00000
    187      -7.0682      2.00000
    188      -6.9067      2.00000
    189      -6.8961      2.00000
    190      -6.7885      2.00000
    191      -6.7875      2.00000
    192      -6.7770      2.00000
    193      -6.7755      2.00000
    194      -6.5990      2.00000
    195      -6.5771      2.00000
    196      -6.5222      2.00000
    197      -6.4826      2.00000
    198      -6.4550      2.00000
    199      -6.3890      2.00000
    200      -6.2794      2.00000
    201      -6.2677      2.00000
    202      -6.1852      2.00000
    203      -6.1583      2.00000
    204      -6.1544      2.00000
    205      -6.0675      2.00000
    206      -5.9735      2.00000
    207      -5.9325      2.00000
    208      -5.8762      2.00000
    209      -5.8721      2.00000
    210      -5.8054      2.00000
    211      -5.8006      2.00000
    212      -5.6840      2.00000
    213      -5.6665      2.00000
    214      -5.6066      2.00000
    215      -5.5764      2.00000
    216      -5.4782      2.00000
    217      -5.3801      2.00000
    218      -5.3158      2.00000
    219      -5.2560      2.00000
    220      -5.1986      2.00000
    221      -5.1639      2.00000
    222      -5.1131      2.00000
    223      -5.0417      2.00000
    224      -5.0157      2.00000
    225      -4.8527      2.00000
    226      -4.8192      2.00000
    227      -4.7324      2.00000
    228      -4.6759      2.00000
    229      -4.6464      2.00000
    230      -4.6361      2.00000
    231      -4.5105      2.00000
    232      -4.4204      1.99913
    233      -4.4087      1.99844
    234      -4.3631      1.98817
    235      -4.3305      1.96021
    236      -4.3211      1.94558
    237      -4.3051      1.91045
    238      -4.2504      1.64419
    239      -4.2447      1.60088
    240      -4.2337      1.50828
    241      -4.2271      1.44750
    242      -4.2099      1.27480
    243      -3.8867      0.00002
    244      -3.7580      0.00000
    245      -3.4142      0.00000
    246      -3.2836      0.00000
    247      -3.1866      0.00000
    248      -3.0317      0.00000
    249      -2.9515      0.00000
    250      -2.8852      0.00000
    251      -2.8376      0.00000
    252      -2.8133      0.00000
    253      -2.7851      0.00000
    254      -2.7259      0.00000
    255      -2.6082      0.00000
    256      -2.5503      0.00000
    257      -2.5353      0.00000
    258      -2.4942      0.00000
    259      -2.4224      0.00000
    260      -2.3858      0.00000
    261      -2.3355      0.00000
    262      -2.2073      0.00000
    263      -2.1324      0.00000
    264      -2.1308      0.00000
    265      -2.0839      0.00000
    266      -2.0602      0.00000
    267      -1.9911      0.00000
    268      -1.9117      0.00000
    269      -1.9059      0.00000
    270      -1.8041      0.00000
    271      -1.7404      0.00000
    272      -1.7295      0.00000
    273      -1.6672      0.00000
    274      -1.5819      0.00000
    275      -1.5763      0.00000
    276      -1.5349      0.00000
    277      -1.4466      0.00000
    278      -1.4318      0.00000
    279      -1.3911      0.00000
    280      -1.3386      0.00000
    281      -1.2659      0.00000
    282      -1.2206      0.00000
    283      -1.1367      0.00000
    284      -1.1121      0.00000
    285      -1.0472      0.00000
    286      -1.0091      0.00000
    287      -0.9848      0.00000
    288      -0.9758      0.00000
    289      -0.8219      0.00000
    290      -0.8176      0.00000
    291      -0.7995      0.00000
    292      -0.7883      0.00000
    293      -0.6829      0.00000
    294      -0.6557      0.00000
    295      -0.6311      0.00000
    296      -0.5196      0.00000
    297      -0.4948      0.00000
    298      -0.4882      0.00000
    299      -0.4454      0.00000
    300      -0.3607      0.00000
    301      -0.3492      0.00000
    302      -0.3132      0.00000
    303      -0.2304      0.00000
    304      -0.1850      0.00000
    305      -0.1764      0.00000
    306      -0.1264      0.00000
    307      -0.0429      0.00000
    308      -0.0388      0.00000
    309      -0.0384      0.00000
    310       0.0514      0.00000
    311       0.1302      0.00000
    312       0.1368      0.00000
    313       0.2054      0.00000
    314       0.2703      0.00000
    315       0.2753      0.00000
    316       0.2906      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.3724      2.00000
      2     -25.2547      2.00000
      3     -25.2006      2.00000
      4     -25.1867      2.00000
      5     -25.0619      2.00000
      6     -25.0222      2.00000
      7     -24.6171      2.00000
      8     -24.4352      2.00000
      9     -24.4089      2.00000
     10     -24.1848      2.00000
     11     -24.0853      2.00000
     12     -23.8455      2.00000
     13     -23.7900      2.00000
     14     -23.5091      2.00000
     15     -23.4928      2.00000
     16     -23.2017      2.00000
     17     -23.1760      2.00000
     18     -22.8780      2.00000
     19     -22.8712      2.00000
     20     -22.5634      2.00000
     21     -22.5582      2.00000
     22     -22.2488      2.00000
     23     -22.2453      2.00000
     24     -21.9340      2.00000
     25     -21.9325      2.00000
     26     -21.6221      2.00000
     27     -21.6169      2.00000
     28     -21.3083      2.00000
     29     -21.3033      2.00000
     30     -20.9979      2.00000
     31     -20.9863      2.00000
     32     -20.6934      2.00000
     33     -20.6627      2.00000
     34     -20.3693      2.00000
     35     -20.3615      2.00000
     36     -20.0880      2.00000
     37     -20.0133      2.00000
     38     -19.7907      2.00000
     39     -19.6763      2.00000
     40     -19.4654      2.00000
     41     -19.4184      2.00000
     42     -19.2862      2.00000
     43     -18.9004      2.00000
     44     -18.8718      2.00000
     45     -18.8277      2.00000
     46     -18.7768      2.00000
     47     -18.7330      2.00000
     48     -18.6842      2.00000
     49     -17.0838      2.00000
     50     -16.9770      2.00000
     51     -16.9747      2.00000
     52     -16.9287      2.00000
     53     -16.7836      2.00000
     54     -16.7815      2.00000
     55     -16.2271      2.00000
     56     -16.1072      2.00000
     57     -16.0594      2.00000
     58     -15.8843      2.00000
     59     -15.7654      2.00000
     60     -15.5584      2.00000
     61     -15.4502      2.00000
     62     -15.1900      2.00000
     63     -15.1698      2.00000
     64     -14.8919      2.00000
     65     -14.8531      2.00000
     66     -14.5657      2.00000
     67     -14.5498      2.00000
     68     -14.2471      2.00000
     69     -14.2395      2.00000
     70     -13.9338      2.00000
     71     -13.9261      2.00000
     72     -13.6173      2.00000
     73     -13.6149      2.00000
     74     -13.3038      2.00000
     75     -13.3007      2.00000
     76     -12.9902      2.00000
     77     -12.9870      2.00000
     78     -12.6797      2.00000
     79     -12.6701      2.00000
     80     -12.3735      2.00000
     81     -12.3482      2.00000
     82     -12.0517      2.00000
     83     -12.0447      2.00000
     84     -11.8819      2.00000
     85     -11.8172      2.00000
     86     -11.7645      2.00000
     87     -11.7376      2.00000
     88     -11.7019      2.00000
     89     -11.6990      2.00000
     90     -11.5824      2.00000
     91     -11.5566      2.00000
     92     -11.5253      2.00000
     93     -11.4637      2.00000
     94     -11.4631      2.00000
     95     -11.3685      2.00000
     96     -11.3666      2.00000
     97     -11.3090      2.00000
     98     -11.2386      2.00000
     99     -11.1744      2.00000
    100     -11.1350      2.00000
    101     -11.1049      2.00000
    102     -11.0904      2.00000
    103     -11.0616      2.00000
    104     -11.0054      2.00000
    105     -10.9392      2.00000
    106     -10.9326      2.00000
    107     -10.9162      2.00000
    108     -10.8767      2.00000
    109     -10.8612      2.00000
    110     -10.8166      2.00000
    111     -10.7934      2.00000
    112     -10.6448      2.00000
    113     -10.5842      2.00000
    114     -10.5776      2.00000
    115     -10.5707      2.00000
    116     -10.5179      2.00000
    117     -10.4991      2.00000
    118     -10.4005      2.00000
    119     -10.3754      2.00000
    120     -10.3352      2.00000
    121     -10.3175      2.00000
    122     -10.3108      2.00000
    123     -10.2831      2.00000
    124     -10.2495      2.00000
    125     -10.1885      2.00000
    126     -10.1875      2.00000
    127     -10.1738      2.00000
    128     -10.1080      2.00000
    129     -10.0574      2.00000
    130     -10.0412      2.00000
    131      -9.9904      2.00000
    132      -9.9079      2.00000
    133      -9.8900      2.00000
    134      -9.7844      2.00000
    135      -9.7494      2.00000
    136      -9.7289      2.00000
    137      -9.6889      2.00000
    138      -9.6000      2.00000
    139      -9.5758      2.00000
    140      -9.4530      2.00000
    141      -9.4464      2.00000
    142      -9.3977      2.00000
    143      -9.3920      2.00000
    144      -9.2776      2.00000
    145      -9.2696      2.00000
    146      -9.1450      2.00000
    147      -9.1281      2.00000
    148      -9.0907      2.00000
    149      -9.0732      2.00000
    150      -8.9617      2.00000
    151      -8.9574      2.00000
    152      -8.8261      2.00000
    153      -8.8195      2.00000
    154      -8.7714      2.00000
    155      -8.7648      2.00000
    156      -8.6477      2.00000
    157      -8.6442      2.00000
    158      -8.5109      2.00000
    159      -8.5069      2.00000
    160      -8.4556      2.00000
    161      -8.4530      2.00000
    162      -8.3344      2.00000
    163      -8.3299      2.00000
    164      -8.1972      2.00000
    165      -8.1932      2.00000
    166      -8.1419      2.00000
    167      -8.1392      2.00000
    168      -8.0232      2.00000
    169      -8.0133      2.00000
    170      -7.8833      2.00000
    171      -7.8795      2.00000
    172      -7.8277      2.00000
    173      -7.8259      2.00000
    174      -7.7072      2.00000
    175      -7.7029      2.00000
    176      -7.5704      2.00000
    177      -7.5650      2.00000
    178      -7.5151      2.00000
    179      -7.5109      2.00000
    180      -7.4036      2.00000
    181      -7.3778      2.00000
    182      -7.2559      2.00000
    183      -7.2519      2.00000
    184      -7.2013      2.00000
    185      -7.1974      2.00000
    186      -7.0974      2.00000
    187      -7.0539      2.00000
    188      -6.9459      2.00000
    189      -6.9347      2.00000
    190      -6.8899      2.00000
    191      -6.8809      2.00000
    192      -6.7697      2.00000
    193      -6.7650      2.00000
    194      -6.6379      2.00000
    195      -6.6154      2.00000
    196      -6.5831      2.00000
    197      -6.5605      2.00000
    198      -6.5088      2.00000
    199      -6.3758      2.00000
    200      -6.3152      2.00000
    201      -6.3092      2.00000
    202      -6.2632      2.00000
    203      -6.2535      2.00000
    204      -6.1721      2.00000
    205      -6.0504      2.00000
    206      -6.0284      2.00000
    207      -5.9751      2.00000
    208      -5.9571      2.00000
    209      -5.9125      2.00000
    210      -5.8590      2.00000
    211      -5.7919      2.00000
    212      -5.7204      2.00000
    213      -5.6773      2.00000
    214      -5.6548      2.00000
    215      -5.6394      2.00000
    216      -5.5899      2.00000
    217      -5.4031      2.00000
    218      -5.3616      2.00000
    219      -5.3492      2.00000
    220      -5.3031      2.00000
    221      -5.1709      2.00000
    222      -5.1340      2.00000
    223      -5.0785      2.00000
    224      -4.9999      2.00000
    225      -4.8896      2.00000
    226      -4.8480      2.00000
    227      -4.8025      2.00000
    228      -4.7854      2.00000
    229      -4.7244      2.00000
    230      -4.6913      2.00000
    231      -4.5562      2.00000
    232      -4.4107      1.99858
    233      -4.3991      1.99752
    234      -4.3876      1.99582
    235      -4.3563      1.98452
    236      -4.3362      1.96741
    237      -4.2881      1.85477
    238      -4.2668      1.75196
    239      -4.2408      1.56939
    240      -4.2330      1.50160
    241      -4.1228      0.37844
    242      -4.0708      0.10598
    243      -3.8623      0.00001
    244      -3.6338      0.00000
    245      -3.4193      0.00000
    246      -3.3690      0.00000
    247      -3.3028      0.00000
    248      -3.2422      0.00000
    249      -3.1321      0.00000
    250      -3.0639      0.00000
    251      -2.9738      0.00000
    252      -2.9294      0.00000
    253      -2.9063      0.00000
    254      -2.8804      0.00000
    255      -2.6113      0.00000
    256      -2.5356      0.00000
    257      -2.4287      0.00000
    258      -2.3552      0.00000
    259      -2.3115      0.00000
    260      -2.2962      0.00000
    261      -2.2518      0.00000
    262      -2.1495      0.00000
    263      -2.0801      0.00000
    264      -2.0278      0.00000
    265      -2.0227      0.00000
    266      -1.9695      0.00000
    267      -1.9491      0.00000
    268      -1.9394      0.00000
    269      -1.8407      0.00000
    270      -1.7483      0.00000
    271      -1.7089      0.00000
    272      -1.7016      0.00000
    273      -1.6599      0.00000
    274      -1.6382      0.00000
    275      -1.6036      0.00000
    276      -1.3997      0.00000
    277      -1.3645      0.00000
    278      -1.3583      0.00000
    279      -1.3445      0.00000
    280      -1.3143      0.00000
    281      -1.3058      0.00000
    282      -1.1745      0.00000
    283      -1.1121      0.00000
    284      -1.0604      0.00000
    285      -1.0467      0.00000
    286      -1.0146      0.00000
    287      -0.9959      0.00000
    288      -0.8539      0.00000
    289      -0.7401      0.00000
    290      -0.7348      0.00000
    291      -0.7273      0.00000
    292      -0.6979      0.00000
    293      -0.6833      0.00000
    294      -0.6522      0.00000
    295      -0.4630      0.00000
    296      -0.4348      0.00000
    297      -0.4234      0.00000
    298      -0.4202      0.00000
    299      -0.3790      0.00000
    300      -0.3752      0.00000
    301      -0.2715      0.00000
    302      -0.1342      0.00000
    303      -0.1110      0.00000
    304      -0.1064      0.00000
    305      -0.0940      0.00000
    306      -0.0649      0.00000
    307      -0.0606      0.00000
    308      -0.0021      0.00000
    309       0.1068      0.00000
    310       0.2041      0.00000
    311       0.2064      0.00000
    312       0.2290      0.00000
    313       0.2495      0.00000
    314       0.2528      0.00000
    315       0.3512      0.00000
    316       0.4253      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.3479      2.00000
      2     -25.2412      2.00000
      3     -25.1808      2.00000
      4     -25.1674      2.00000
      5     -25.0547      2.00000
      6     -25.0128      2.00000
      7     -24.5999      2.00000
      8     -24.4213      2.00000
      9     -24.3930      2.00000
     10     -24.1706      2.00000
     11     -24.0707      2.00000
     12     -23.8311      2.00000
     13     -23.7751      2.00000
     14     -23.4945      2.00000
     15     -23.4780      2.00000
     16     -23.1872      2.00000
     17     -23.1613      2.00000
     18     -22.8634      2.00000
     19     -22.8565      2.00000
     20     -22.5488      2.00000
     21     -22.5435      2.00000
     22     -22.2342      2.00000
     23     -22.2306      2.00000
     24     -21.9193      2.00000
     25     -21.9179      2.00000
     26     -21.6074      2.00000
     27     -21.6022      2.00000
     28     -21.2936      2.00000
     29     -21.2886      2.00000
     30     -20.9833      2.00000
     31     -20.9716      2.00000
     32     -20.6788      2.00000
     33     -20.6479      2.00000
     34     -20.3548      2.00000
     35     -20.3467      2.00000
     36     -20.0736      2.00000
     37     -19.9985      2.00000
     38     -19.7763      2.00000
     39     -19.6607      2.00000
     40     -19.4504      2.00000
     41     -19.4041      2.00000
     42     -19.2733      2.00000
     43     -18.8813      2.00000
     44     -18.8533      2.00000
     45     -18.8039      2.00000
     46     -18.7778      2.00000
     47     -18.7273      2.00000
     48     -18.6781      2.00000
     49     -17.0481      2.00000
     50     -16.9411      2.00000
     51     -16.9368      2.00000
     52     -16.8912      2.00000
     53     -16.7538      2.00000
     54     -16.7403      2.00000
     55     -16.1892      2.00000
     56     -16.0701      2.00000
     57     -16.0214      2.00000
     58     -15.8467      2.00000
     59     -15.7284      2.00000
     60     -15.5212      2.00000
     61     -15.4130      2.00000
     62     -15.1528      2.00000
     63     -15.1324      2.00000
     64     -14.8546      2.00000
     65     -14.8159      2.00000
     66     -14.5285      2.00000
     67     -14.5125      2.00000
     68     -14.2098      2.00000
     69     -14.2023      2.00000
     70     -13.8965      2.00000
     71     -13.8889      2.00000
     72     -13.5801      2.00000
     73     -13.5776      2.00000
     74     -13.2666      2.00000
     75     -13.2635      2.00000
     76     -12.9529      2.00000
     77     -12.9497      2.00000
     78     -12.6424      2.00000
     79     -12.6328      2.00000
     80     -12.3362      2.00000
     81     -12.3109      2.00000
     82     -12.0144      2.00000
     83     -12.0075      2.00000
     84     -11.8563      2.00000
     85     -11.8400      2.00000
     86     -11.7750      2.00000
     87     -11.7410      2.00000
     88     -11.7273      2.00000
     89     -11.7183      2.00000
     90     -11.6647      2.00000
     91     -11.6221      2.00000
     92     -11.5775      2.00000
     93     -11.5257      2.00000
     94     -11.4730      2.00000
     95     -11.4453      2.00000
     96     -11.4258      2.00000
     97     -11.3425      2.00000
     98     -11.3311      2.00000
     99     -11.2981      2.00000
    100     -11.1590      2.00000
    101     -11.1209      2.00000
    102     -11.0978      2.00000
    103     -11.0679      2.00000
    104     -11.0623      2.00000
    105     -11.0379      2.00000
    106     -10.9851      2.00000
    107     -10.9500      2.00000
    108     -10.9373      2.00000
    109     -10.8956      2.00000
    110     -10.8139      2.00000
    111     -10.7953      2.00000
    112     -10.7428      2.00000
    113     -10.7148      2.00000
    114     -10.5766      2.00000
    115     -10.5335      2.00000
    116     -10.5174      2.00000
    117     -10.5025      2.00000
    118     -10.4794      2.00000
    119     -10.4603      2.00000
    120     -10.4420      2.00000
    121     -10.4311      2.00000
    122     -10.2666      2.00000
    123     -10.2544      2.00000
    124     -10.2431      2.00000
    125     -10.2106      2.00000
    126     -10.1752      2.00000
    127     -10.1560      2.00000
    128     -10.1449      2.00000
    129     -10.1375      2.00000
    130     -10.1269      2.00000
    131     -10.1175      2.00000
    132      -9.9193      2.00000
    133      -9.8936      2.00000
    134      -9.8654      2.00000
    135      -9.8349      2.00000
    136      -9.8216      2.00000
    137      -9.8078      2.00000
    138      -9.6014      2.00000
    139      -9.5846      2.00000
    140      -9.5317      2.00000
    141      -9.5237      2.00000
    142      -9.5158      2.00000
    143      -9.5007      2.00000
    144      -9.2842      2.00000
    145      -9.2736      2.00000
    146      -9.2219      2.00000
    147      -9.2081      2.00000
    148      -9.2008      2.00000
    149      -9.1877      2.00000
    150      -8.9697      2.00000
    151      -8.9599      2.00000
    152      -8.9057      2.00000
    153      -8.8962      2.00000
    154      -8.8878      2.00000
    155      -8.8742      2.00000
    156      -8.6555      2.00000
    157      -8.6467      2.00000
    158      -8.5896      2.00000
    159      -8.5844      2.00000
    160      -8.5740      2.00000
    161      -8.5608      2.00000
    162      -8.3418      2.00000
    163      -8.3329      2.00000
    164      -8.2761      2.00000
    165      -8.2705      2.00000
    166      -8.2602      2.00000
    167      -8.2470      2.00000
    168      -8.0286      2.00000
    169      -8.0186      2.00000
    170      -7.9623      2.00000
    171      -7.9567      2.00000
    172      -7.9465      2.00000
    173      -7.9329      2.00000
    174      -7.7146      2.00000
    175      -7.7055      2.00000
    176      -7.6490      2.00000
    177      -7.6426      2.00000
    178      -7.6328      2.00000
    179      -7.6196      2.00000
    180      -7.4058      2.00000
    181      -7.3871      2.00000
    182      -7.3349      2.00000
    183      -7.3292      2.00000
    184      -7.3204      2.00000
    185      -7.3033      2.00000
    186      -7.0951      2.00000
    187      -7.0722      2.00000
    188      -7.0235      2.00000
    189      -7.0135      2.00000
    190      -7.0057      2.00000
    191      -6.9854      2.00000
    192      -6.7809      2.00000
    193      -6.7615      2.00000
    194      -6.7152      2.00000
    195      -6.6984      2.00000
    196      -6.6905      2.00000
    197      -6.6780      2.00000
    198      -6.5000      2.00000
    199      -6.4294      2.00000
    200      -6.3953      2.00000
    201      -6.3888      2.00000
    202      -6.3863      2.00000
    203      -6.3203      2.00000
    204      -6.1669      2.00000
    205      -6.1301      2.00000
    206      -6.1032      2.00000
    207      -6.0517      2.00000
    208      -6.0464      2.00000
    209      -5.9923      2.00000
    210      -5.8753      2.00000
    211      -5.7996      2.00000
    212      -5.7910      2.00000
    213      -5.7613      2.00000
    214      -5.7261      2.00000
    215      -5.7176      2.00000
    216      -5.6363      2.00000
    217      -5.5004      2.00000
    218      -5.4743      2.00000
    219      -5.4332      2.00000
    220      -5.4188      2.00000
    221      -5.2459      2.00000
    222      -5.2195      2.00000
    223      -5.0940      2.00000
    224      -5.0187      2.00000
    225      -4.9719      2.00000
    226      -4.9366      2.00000
    227      -4.8984      2.00000
    228      -4.8592      2.00000
    229      -4.7771      2.00000
    230      -4.7479      2.00000
    231      -4.5717      2.00000
    232      -4.4645      1.99992
    233      -4.4053      1.99816
    234      -4.3852      1.99535
    235      -4.3683      1.99042
    236      -4.3634      1.98831
    237      -4.3406      1.97218
    238      -4.3305      1.96021
    239      -4.2927      1.87216
    240      -4.2708      1.77454
    241      -4.1762      0.89957
    242      -4.0217      0.02085
    243      -3.9246      0.00023
    244      -3.7948      0.00000
    245      -3.6370      0.00000
    246      -3.4943      0.00000
    247      -3.4280      0.00000
    248      -3.3348      0.00000
    249      -3.2414      0.00000
    250      -3.1922      0.00000
    251      -3.0974      0.00000
    252      -2.9814      0.00000
    253      -2.8384      0.00000
    254      -2.7583      0.00000
    255      -2.5853      0.00000
    256      -2.5635      0.00000
    257      -2.4809      0.00000
    258      -2.4058      0.00000
    259      -2.3064      0.00000
    260      -2.2642      0.00000
    261      -2.2238      0.00000
    262      -2.1519      0.00000
    263      -2.0974      0.00000
    264      -2.0725      0.00000
    265      -1.9329      0.00000
    266      -1.8879      0.00000
    267      -1.7812      0.00000
    268      -1.7729      0.00000
    269      -1.7345      0.00000
    270      -1.5832      0.00000
    271      -1.5634      0.00000
    272      -1.5309      0.00000
    273      -1.4637      0.00000
    274      -1.4385      0.00000
    275      -1.3457      0.00000
    276      -1.2654      0.00000
    277      -1.2443      0.00000
    278      -1.1871      0.00000
    279      -1.1406      0.00000
    280      -1.1269      0.00000
    281      -1.0676      0.00000
    282      -0.9476      0.00000
    283      -0.9424      0.00000
    284      -0.9319      0.00000
    285      -0.8290      0.00000
    286      -0.8160      0.00000
    287      -0.7784      0.00000
    288      -0.6555      0.00000
    289      -0.6291      0.00000
    290      -0.6154      0.00000
    291      -0.5148      0.00000
    292      -0.5016      0.00000
    293      -0.4573      0.00000
    294      -0.3683      0.00000
    295      -0.3144      0.00000
    296      -0.3016      0.00000
    297      -0.2928      0.00000
    298      -0.2002      0.00000
    299      -0.1870      0.00000
    300      -0.1153      0.00000
    301      -0.0487      0.00000
    302       0.0008      0.00000
    303       0.0125      0.00000
    304       0.0899      0.00000
    305       0.1134      0.00000
    306       0.1270      0.00000
    307       0.1778      0.00000
    308       0.2577      0.00000
    309       0.3140      0.00000
    310       0.3189      0.00000
    311       0.3300      0.00000
    312       0.4272      0.00000
    313       0.4407      0.00000
    314       0.4630      0.00000
    315       0.5704      0.00000
    316       0.6037      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  13.962   0.001  -0.002   0.000  -0.006   0.012  -0.000
 13.962  18.575   0.002  -0.003   0.000  -0.008   0.017  -0.000
  0.001   0.002  -4.573   0.009  -0.000   8.942  -0.014   0.000
 -0.002  -0.003   0.009  -4.601   0.000  -0.014   8.987  -0.000
  0.000   0.000  -0.000   0.000  -4.571   0.000  -0.000   8.940
 -0.006  -0.008   8.942  -0.014   0.000 -19.637   0.021  -0.000
  0.012   0.017  -0.014   8.987  -0.000   0.021 -19.705   0.000
 -0.000  -0.000   0.000  -0.000   8.940  -0.000   0.000 -19.634
 total augmentation occupancy for first ion, spin component:            1
  8.620  -3.876   0.355  -1.134   0.000   0.064  -0.212   0.000
 -3.876   1.864  -0.227   0.698   0.000  -0.039   0.128   0.000
  0.355  -0.227   1.312  -0.307   0.000   0.087  -0.047   0.000
 -1.134   0.698  -0.307   2.224   0.000  -0.047   0.233   0.000
  0.000   0.000   0.000   0.000   1.209   0.000   0.000   0.073
  0.064  -0.039   0.087  -0.047   0.000   0.007  -0.007   0.000
 -0.212   0.128  -0.047   0.233   0.000  -0.007   0.028   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      2.2830: real time      2.3040
    FORLOC:  cpu time      0.3038: real time      0.3058
    FORNL :  cpu time     78.3446: real time     78.8714
    STRESS:  cpu time     61.9835: real time     62.5154
    FORCOR:  cpu time      0.6580: real time      0.6635
    FORHAR:  cpu time      0.4127: real time      0.4155
    MIXING:  cpu time      0.0312: real time      0.0315
    OFIELD:  cpu time      0.0004: real time      0.0017

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.29444

 E6    (eV) :    -6.9477
 E8    (eV) :    -2.3468
 % E8        : 25.25
    FORVDW:  cpu time      2.1113: real time      2.1250

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   228.71441   228.71441   228.71441
  Ewald  683461.67971684292.84519************     0.00000 -3939.30182     0.00000
  Hartree691735.79665691632.69444************     0.00000 -1133.79099    -0.00000
  E(xc)   -1878.25580 -1871.56893 -1813.66203    -0.00000   -18.96628    -0.00000
  Local  ************************************    -0.00000  4620.58658    -0.00000
  n-local  -664.99315  -686.18086  -903.00258     0.03872    70.70282     0.00801
  augment    27.26905    27.22605    25.65178    -0.00000     0.49912     0.00000
  Kinetic  8396.17903  8277.47638  7063.75158    -0.12712   396.02653    -0.03668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.94542   -11.48394    -9.87544     0.00000    -0.31712    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.09265     1.05180    14.79200     0.00000    -4.56117     0.00000
  in kB      -0.39033     0.37573     5.28413     0.00000    -1.62938     0.00000
  external pressure =        1.76 kB  Pullay stress =        0.00 kB


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

  length of vectors
     4.018630062 14.888182888 78.210976191     0.248841019  0.070078000  0.013339996


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.349E-14 -.427E+01 -.157E+04   -.756E-14 0.216E+01 0.157E+04   0.000E+00 0.174E+01 -.383E+01   -.128E-13 0.207E-04 -.173E-03
   0.127E-14 0.490E+02 0.923E+03   -.284E-14 -.507E+02 -.917E+03   0.000E+00 0.180E+01 -.591E+01   0.164E-13 -.175E-04 0.395E-03
   0.416E-13 0.412E+02 0.646E+03   -.839E-14 -.428E+02 -.640E+03   0.000E+00 0.177E+01 -.588E+01   0.820E-14 -.295E-04 0.560E-03
   -.438E-15 0.373E+02 0.779E+03   -.272E-14 -.389E+02 -.773E+03   0.000E+00 0.177E+01 -.589E+01   0.177E-13 0.276E-04 0.490E-03
   0.438E-13 0.368E+02 0.509E+03   -.808E-14 -.385E+02 -.503E+03   0.000E+00 0.176E+01 -.584E+01   0.181E-13 0.325E-04 0.591E-03
   0.380E-13 0.569E+02 -.144E+04   -.635E-14 -.581E+02 0.144E+04   0.000E+00 0.125E+01 -.422E+01   -.120E-14 0.201E-04 -.246E-03
   0.267E-15 0.353E+02 0.649E+03   -.114E-13 -.370E+02 -.643E+03   0.000E+00 0.175E+01 -.580E+01   0.170E-13 0.181E-04 0.564E-03
   0.460E-13 0.379E+02 0.375E+03   -.640E-14 -.396E+02 -.369E+03   0.000E+00 0.176E+01 -.583E+01   0.963E-14 -.601E-05 0.592E-03
   0.466E-13 0.424E+02 -.998E+03   -.746E-14 -.440E+02 0.100E+04   0.000E+00 0.173E+01 -.575E+01   -.121E-14 0.327E-04 -.301E-03
   0.148E-14 0.398E+02 0.512E+03   -.921E-14 -.414E+02 -.506E+03   0.000E+00 0.176E+01 -.585E+01   0.120E-13 -.345E-04 0.587E-03
   0.300E-13 0.389E+02 0.237E+03   -.786E-14 -.406E+02 -.231E+03   0.000E+00 0.176E+01 -.585E+01   0.240E-14 -.199E-04 0.507E-03
   -.637E-15 0.386E+02 0.373E+03   -.477E-14 -.403E+02 -.367E+03   0.000E+00 0.177E+01 -.586E+01   0.111E-13 -.301E-05 0.597E-03
   0.359E-13 0.381E+02 0.996E+02   -.742E-14 -.398E+02 -.936E+02   0.000E+00 0.176E+01 -.585E+01   0.374E-14 -.606E-05 0.338E-03
   0.562E-13 0.225E+02 -.127E+04   -.718E-14 -.242E+02 0.127E+04   0.000E+00 0.179E+01 -.586E+01   -.113E-14 0.221E-04 -.216E-03
   -.881E-15 0.387E+02 -.723E+03   -.770E-14 -.403E+02 0.729E+03   0.000E+00 0.176E+01 -.582E+01   0.144E-14 0.882E-04 -.274E-03
   -.230E-14 0.344E+02 -.992E+03   -.772E-14 -.361E+02 0.998E+03   0.000E+00 0.178E+01 -.590E+01   0.181E-14 -.306E-04 -.274E-03
   0.327E-13 0.382E+02 -.369E+02   -.629E-14 -.398E+02 0.429E+02   0.000E+00 0.176E+01 -.584E+01   0.248E-15 0.429E-04 0.190E-03
   -.185E-15 0.385E+02 0.100E+03   -.909E-14 -.401E+02 -.942E+02   0.000E+00 0.176E+01 -.584E+01   0.502E-14 -.386E-06 0.359E-03
   0.308E-13 0.385E+02 -.174E+03   -.686E-14 -.402E+02 0.180E+03   0.000E+00 0.176E+01 -.584E+01   0.108E-13 -.193E-04 0.785E-04
   0.272E-14 0.384E+02 -.370E+02   -.517E-14 -.401E+02 0.430E+02   0.000E+00 0.176E+01 -.585E+01   0.428E-14 -.253E-04 0.200E-03
   0.296E-13 0.381E+02 -.311E+03   -.825E-14 -.398E+02 0.317E+03   0.000E+00 0.176E+01 -.585E+01   0.700E-14 -.484E-04 -.105E-03
   0.578E-13 0.407E+02 -.112E+04   -.848E-14 -.423E+02 0.113E+04   0.000E+00 0.176E+01 -.585E+01   -.735E-14 -.680E-04 -.289E-03
   0.132E-14 0.406E+02 -.857E+03   -.484E-14 -.422E+02 0.863E+03   0.000E+00 0.176E+01 -.586E+01   0.994E-14 -.688E-04 -.300E-03
   0.317E-14 0.381E+02 -.174E+03   -.655E-14 -.397E+02 0.180E+03   0.000E+00 0.176E+01 -.584E+01   -.134E-14 0.105E-04 0.173E-04
   0.370E-13 0.380E+02 -.448E+03   -.488E-14 -.397E+02 0.454E+03   0.000E+00 0.176E+01 -.584E+01   0.211E-14 0.697E-04 -.183E-03
   0.381E-13 0.379E+02 -.720E+03   -.731E-14 -.396E+02 0.726E+03   0.000E+00 0.177E+01 -.586E+01   0.360E-14 -.832E-04 -.287E-03
   0.322E-15 0.386E+02 -.447E+03   -.548E-14 -.402E+02 0.453E+03   0.000E+00 0.176E+01 -.585E+01   0.112E-13 -.758E-04 -.174E-03
   0.261E-14 0.385E+02 -.311E+03   -.987E-14 -.401E+02 0.317E+03   0.000E+00 0.176E+01 -.584E+01   0.129E-13 0.569E-04 -.680E-04
   0.455E-13 0.392E+02 -.584E+03   -.636E-14 -.408E+02 0.590E+03   0.000E+00 0.176E+01 -.583E+01   0.813E-14 -.264E-05 -.237E-03
   -.479E-15 0.377E+02 0.237E+03   -.628E-14 -.393E+02 -.231E+03   0.000E+00 0.176E+01 -.584E+01   0.590E-14 0.246E-04 0.468E-03
   0.110E-14 0.374E+02 -.584E+03   -.663E-14 -.391E+02 0.590E+03   0.000E+00 0.177E+01 -.585E+01   -.117E-14 -.595E-05 -.258E-03
   0.128E-14 0.358E+02 -.114E+04   -.910E-14 -.375E+02 0.115E+04   0.000E+00 0.176E+01 -.577E+01   0.243E-14 0.666E-04 -.242E-03
   0.510E-13 0.646E+02 0.122E+04   -.330E-14 -.661E+02 -.121E+04   0.000E+00 0.137E+01 -.558E+01   0.213E-13 -.179E-04 0.248E-03
   0.517E-13 0.464E+02 0.104E+04   -.525E-14 -.481E+02 -.104E+04   0.000E+00 0.181E+01 -.599E+01   0.229E-13 -.413E-05 0.252E-03
   0.381E-13 -.544E+01 0.132E+04   -.751E-14 0.340E+01 -.131E+04   0.000E+00 0.165E+01 -.556E+01   0.220E-13 -.586E-04 0.681E-04
   -.500E-15 0.910E+02 -.164E+04   -.735E-14 -.924E+02 0.165E+04   0.000E+00 0.961E+00 -.320E+01   -.141E-13 0.260E-05 -.146E-03
   0.126E-14 0.197E+02 0.117E+04   -.133E-16 -.215E+02 -.117E+04   0.000E+00 0.169E+01 -.565E+01   0.249E-13 -.226E-04 0.166E-03
   0.119E-14 0.295E+02 -.138E+04   -.359E-14 -.313E+02 0.139E+04   0.000E+00 0.181E+01 -.604E+01   0.317E-15 -.103E-04 -.194E-03
   0.426E-13 0.284E+02 0.919E+03   -.966E-14 -.301E+02 -.913E+03   0.000E+00 0.176E+01 -.584E+01   0.173E-13 0.495E-04 0.334E-03
   0.377E-13 0.359E+02 -.860E+03   -.384E-14 -.376E+02 0.866E+03   0.000E+00 0.177E+01 -.584E+01   -.152E-14 0.527E-04 -.272E-03
   -.104E-14 0.863E+02 0.130E+04   -.790E-14 -.880E+02 -.130E+04   0.000E+00 0.136E+01 -.586E+01   0.257E-13 0.331E-04 -.382E-04
   0.424E-13 0.393E+02 0.790E+03   -.554E-14 -.410E+02 -.784E+03   0.000E+00 0.175E+01 -.580E+01   0.654E-14 -.119E-04 0.499E-03
   0.320E-13 0.313E+02 0.137E+04   -.923E-14 -.334E+02 -.136E+04   0.000E+00 0.165E+01 -.564E+01   0.280E-13 0.226E-04 -.340E-03
   0.457E-13 0.683E+02 -.152E+04   -.737E-14 -.696E+02 0.153E+04   0.000E+00 0.132E+01 -.445E+01   -.111E-14 0.127E-05 -.159E-03
   0.155E-14 0.527E+02 -.127E+04   -.559E-14 -.543E+02 0.127E+04   0.000E+00 0.176E+01 -.592E+01   -.148E-14 -.326E-04 -.304E-03
   0.837E-15 0.257E+02 0.108E+04   -.734E-14 -.274E+02 -.107E+04   0.000E+00 0.170E+01 -.538E+01   0.208E-13 -.414E-04 0.411E-03
   0.225E-14 0.561E+02 -.167E+04   -.769E-14 -.575E+02 0.167E+04   0.000E+00 0.726E+00 -.295E+01   -.180E-13 0.150E-04 -.340E-04
   0.383E-13 -.216E+02 -.163E+04   -.753E-14 0.195E+02 0.163E+04   0.000E+00 0.172E+01 -.377E+01   -.193E-13 -.219E-04 -.902E-04
   -.217E-15 0.103E+02 -.240E+03   -.111E-14 -.119E+02 0.245E+03   0.000E+00 0.172E+01 -.576E+01   0.601E-15 -.136E-04 -.786E-04
   0.232E-15 0.946E+01 -.137E+03   -.115E-14 -.111E+02 0.143E+03   0.000E+00 0.172E+01 -.576E+01   0.697E-15 -.196E-04 -.650E-04
   0.861E-16 0.938E+01 -.697E+00   -.157E-14 -.110E+02 0.624E+01   0.000E+00 0.172E+01 -.576E+01   0.142E-14 0.283E-05 0.663E-04
   0.561E-14 0.942E+01 -.691E+02   -.711E-15 -.111E+02 0.747E+02   0.000E+00 0.172E+01 -.576E+01   0.128E-14 -.486E-05 -.737E-05
   0.971E-14 0.106E+02 -.306E+03   -.163E-14 -.123E+02 0.311E+03   0.000E+00 0.172E+01 -.576E+01   -.297E-14 -.130E-04 -.716E-04
   0.770E-14 0.929E+01 -.205E+03   -.163E-14 -.109E+02 0.211E+03   0.000E+00 0.172E+01 -.576E+01   -.846E-15 -.215E-04 -.736E-04
   -.633E-15 0.725E+01 0.241E+03   -.634E-15 -.886E+01 -.236E+03   0.000E+00 0.172E+01 -.574E+01   0.434E-14 -.421E-05 0.104E-03
   0.153E-15 0.938E+01 -.349E+02   -.107E-14 -.110E+02 0.405E+02   0.000E+00 0.172E+01 -.576E+01   0.325E-15 -.894E-05 0.204E-04
   0.605E-14 0.929E+01 -.103E+03   -.167E-14 -.109E+02 0.109E+03   0.000E+00 0.172E+01 -.576E+01   0.660E-15 -.136E-04 -.543E-04
   0.634E-14 0.932E+01 -.350E+02   -.120E-14 -.110E+02 0.405E+02   0.000E+00 0.172E+01 -.576E+01   -.193E-15 0.142E-04 0.187E-04
   0.522E-16 0.743E+01 -.367E+03   -.192E-15 -.911E+01 0.373E+03   0.000E+00 0.172E+01 -.576E+01   -.147E-14 -.271E-05 -.336E-04
   0.463E-15 0.927E+01 -.692E+02   -.669E-15 -.109E+02 0.747E+02   0.000E+00 0.172E+01 -.576E+01   -.876E-15 0.207E-05 -.249E-04
   0.570E-14 0.923E+01 -.138E+03   -.114E-14 -.109E+02 0.143E+03   0.000E+00 0.172E+01 -.576E+01   -.663E-16 0.192E-04 -.638E-04
   0.583E-14 -.470E+01 -.427E+03   -.181E-15 0.318E+01 0.432E+03   0.000E+00 0.174E+01 -.566E+01   -.172E-14 -.898E-05 -.979E-05
   0.373E-14 0.100E+02 0.326E+03   0.137E-14 -.116E+02 -.321E+03   0.000E+00 0.173E+01 -.578E+01   0.430E-14 0.842E-05 -.550E-04
   -.105E-14 -.302E+01 -.419E+03   -.436E-15 0.154E+01 0.424E+03   0.000E+00 0.172E+01 -.568E+01   -.102E-14 0.258E-05 -.297E-04
   -.727E-15 0.941E+01 -.103E+03   -.170E-14 -.110E+02 0.109E+03   0.000E+00 0.172E+01 -.576E+01   0.148E-14 0.198E-04 -.430E-04
   0.531E-14 0.969E+01 -.172E+03   -.559E-15 -.113E+02 0.177E+03   0.000E+00 0.172E+01 -.576E+01   0.281E-15 0.431E-05 -.744E-04
   0.949E-14 0.137E+01 0.306E+03   -.509E-15 -.300E+01 -.301E+03   0.000E+00 0.172E+01 -.578E+01   0.433E-14 -.117E-04 0.489E-04
   -.654E-15 0.254E+02 -.425E+03   -.151E-14 -.269E+02 0.430E+03   0.000E+00 0.168E+01 -.565E+01   -.184E-15 -.113E-05 -.151E-04
   0.618E-14 0.932E+01 -.785E+00   -.165E-14 -.110E+02 0.633E+01   0.000E+00 0.172E+01 -.576E+01   0.402E-15 -.408E-05 0.545E-04
   -.806E-15 0.182E+02 -.424E+03   -.164E-14 -.197E+02 0.429E+03   0.000E+00 0.170E+01 -.561E+01   -.131E-14 0.632E-05 0.290E-05
   0.649E-14 0.938E+01 0.171E+03   -.133E-14 -.110E+02 -.166E+03   0.000E+00 0.172E+01 -.575E+01   0.142E-14 -.338E-05 0.146E-03
   0.587E-14 0.780E+01 0.204E+03   -.193E-14 -.943E+01 -.198E+03   0.000E+00 0.172E+01 -.576E+01   0.332E-14 0.139E-04 0.105E-03
   -.432E-15 0.110E+02 0.205E+03   -.175E-14 -.127E+02 -.200E+03   0.000E+00 0.172E+01 -.576E+01   0.376E-14 -.625E-05 0.116E-03
   0.623E-14 0.984E+01 0.136E+03   -.801E-15 -.115E+02 -.130E+03   0.000E+00 0.172E+01 -.576E+01   0.199E-14 -.927E-05 0.156E-03
   0.234E-14 0.181E+02 -.395E+03   -.615E-15 -.196E+02 0.400E+03   0.000E+00 0.169E+01 -.568E+01   0.378E-15 0.245E-05 -.535E-04
   0.422E-15 0.784E+01 -.312E+03   -.189E-14 -.949E+01 0.318E+03   0.000E+00 0.173E+01 -.575E+01   -.110E-14 0.134E-04 -.565E-04
   0.347E-16 0.680E+01 0.269E+03   -.929E-15 -.843E+01 -.263E+03   0.000E+00 0.172E+01 -.575E+01   0.547E-14 0.606E-05 0.545E-04
   0.202E-15 0.931E+01 0.169E+03   -.124E-14 -.109E+02 -.164E+03   0.000E+00 0.172E+01 -.576E+01   0.363E-14 0.225E-05 0.147E-03
   0.647E-14 0.914E+01 0.102E+03   -.165E-14 -.108E+02 -.961E+02   0.000E+00 0.172E+01 -.576E+01   0.354E-14 0.529E-05 0.149E-03
   0.100E-13 0.108E+02 -.276E+03   -.734E-15 -.125E+02 0.281E+03   0.000E+00 0.172E+01 -.575E+01   -.133E-14 0.102E-04 -.760E-04
   0.459E-15 0.148E+02 -.342E+03   -.961E-15 -.164E+02 0.348E+03   0.000E+00 0.171E+01 -.576E+01   -.228E-14 -.672E-05 -.706E-04
   0.266E-16 0.925E+01 0.335E+02   -.711E-15 -.109E+02 -.279E+02   0.000E+00 0.172E+01 -.576E+01   0.856E-15 0.558E-05 0.894E-04
   0.546E-14 0.230E+02 -.411E+03   -.173E-14 -.246E+02 0.416E+03   0.000E+00 0.169E+01 -.567E+01   0.135E-15 0.439E-05 -.246E-04
   0.635E-14 0.927E+01 0.678E+02   -.990E-15 -.109E+02 -.623E+02   0.000E+00 0.172E+01 -.575E+01   0.192E-14 0.360E-05 0.122E-03
   0.879E-14 0.110E+02 0.236E+03   -.332E-15 -.127E+02 -.231E+03   0.000E+00 0.172E+01 -.576E+01   0.458E-14 -.582E-05 0.908E-04
   0.838E-14 0.835E+01 -.241E+03   -.108E-14 -.100E+02 0.246E+03   0.000E+00 0.172E+01 -.575E+01   -.176E-14 0.120E-04 -.690E-04
   -.310E-15 0.180E+02 0.304E+03   -.279E-16 -.198E+02 -.298E+03   0.000E+00 0.173E+01 -.577E+01   0.401E-14 0.648E-05 0.249E-04
   0.145E-15 0.956E+01 0.102E+03   -.169E-14 -.112E+02 -.966E+02   0.000E+00 0.172E+01 -.576E+01   0.208E-14 -.101E-04 0.148E-03
   0.545E-14 0.945E+01 0.335E+02   -.694E-15 -.111E+02 -.280E+02   0.000E+00 0.172E+01 -.576E+01   0.964E-15 -.389E-05 0.103E-03
   0.139E-14 0.333E+01 -.342E+03   -.132E-14 -.500E+01 0.347E+03   0.000E+00 0.173E+01 -.575E+01   -.166E-14 0.270E-05 -.486E-04
   -.172E-15 0.802E+01 -.273E+03   -.744E-15 -.967E+01 0.279E+03   0.000E+00 0.172E+01 -.576E+01   -.101E-14 -.851E-05 -.650E-04
   0.280E-15 0.942E+01 0.675E+02   -.107E-14 -.111E+02 -.620E+02   0.000E+00 0.172E+01 -.576E+01   0.178E-14 0.253E-06 0.129E-03
   -.417E-15 0.901E+01 -.172E+03   -.636E-15 -.107E+02 0.177E+03   0.000E+00 0.172E+01 -.576E+01   -.135E-14 -.181E-05 -.740E-04
   0.103E-13 0.126E+02 0.278E+03   -.101E-15 -.143E+02 -.272E+03   0.000E+00 0.172E+01 -.575E+01   0.320E-14 -.469E-05 0.874E-04
   -.104E-15 0.885E+01 0.136E+03   -.674E-15 -.105E+02 -.131E+03   0.000E+00 0.172E+01 -.575E+01   0.294E-14 0.663E-05 0.153E-03
   -.833E-15 0.942E+01 -.207E+03   -.179E-14 -.111E+02 0.212E+03   0.000E+00 0.172E+01 -.575E+01   -.743E-15 0.253E-04 -.773E-04
   0.134E-14 -.500E+02 -.130E+04   0.734E-14 0.609E+02 0.127E+04   0.000E+00 -.107E+02 0.364E+02   -.148E-13 -.263E-04 -.277E-03
   0.903E-13 -.366E+02 -.810E+03   0.772E-14 0.475E+02 0.774E+03   0.000E+00 -.108E+02 0.367E+02   -.152E-13 0.261E-04 -.365E-03
   0.359E-14 -.287E+02 -.115E+04   0.627E-14 0.397E+02 0.111E+04   0.000E+00 -.108E+02 0.366E+02   -.128E-13 -.545E-04 -.374E-03
   0.769E-13 -.390E+02 -.973E+03   0.123E-13 0.500E+02 0.937E+03   0.000E+00 -.108E+02 0.366E+02   -.201E-13 -.101E-03 -.360E-03
   0.912E-13 -.522E+02 -.115E+04   0.619E-14 0.631E+02 0.112E+04   0.000E+00 -.107E+02 0.366E+02   -.187E-13 0.433E-04 -.304E-03
   0.312E-14 -.692E+02 -.152E+04   0.167E-13 0.799E+02 0.149E+04   0.000E+00 -.103E+02 0.369E+02   -.303E-13 0.395E-04 -.244E-03
   0.890E-13 -.255E+02 -.134E+04   0.867E-14 0.367E+02 0.130E+04   0.000E+00 -.110E+02 0.371E+02   -.200E-13 0.384E-04 -.337E-03
   0.495E-14 0.121E+02 -.165E+04   0.555E-14 -.750E+00 0.162E+04   0.000E+00 -.107E+02 0.360E+02   -.351E-13 -.151E-04 -.234E-03
   0.540E-13 -.195E+02 -.147E+04   0.114E-13 0.305E+02 0.143E+04   0.000E+00 -.109E+02 0.368E+02   -.224E-13 -.221E-04 -.283E-03
   0.331E-14 -.409E+02 -.987E+03   0.144E-13 0.519E+02 0.950E+03   0.000E+00 -.108E+02 0.367E+02   -.125E-13 0.114E-03 -.368E-03
   0.729E-13 -.417E+02 -.639E+03   0.788E-14 0.526E+02 0.602E+03   0.000E+00 -.108E+02 0.366E+02   -.137E-13 0.795E-04 -.352E-03
   0.722E-13 -.402E+02 0.389E+03   0.402E-14 0.512E+02 -.426E+03   0.000E+00 -.108E+02 0.366E+02   -.122E-13 0.356E-04 0.397E-03
   0.682E-13 -.404E+02 -.465E+03   0.725E-14 0.514E+02 0.429E+03   0.000E+00 -.108E+02 0.366E+02   -.712E-14 -.945E-04 -.349E-03
   0.712E-13 -.349E+02 0.124E+04   0.518E-14 0.458E+02 -.128E+04   0.000E+00 -.107E+02 0.366E+02   0.132E-14 -.345E-04 0.607E-03
   -.731E-15 -.367E+02 0.108E+04   0.845E-14 0.476E+02 -.111E+04   0.000E+00 -.107E+02 0.366E+02   0.685E-14 -.406E-04 0.710E-03
   0.871E-13 -.362E+02 0.143E+04   0.123E-13 0.471E+02 -.146E+04   0.000E+00 -.107E+02 0.367E+02   -.725E-14 -.116E-04 0.524E-03
   -.283E-14 -.455E+02 0.125E+04   0.765E-14 0.564E+02 -.129E+04   0.000E+00 -.108E+02 0.367E+02   0.144E-13 0.593E-05 0.616E-03
   0.908E-13 -.596E+02 0.158E+04   0.511E-14 0.706E+02 -.162E+04   0.000E+00 -.109E+02 0.366E+02   0.115E-13 -.968E-05 0.484E-03
   0.215E-14 -.435E+02 0.140E+04   0.655E-14 0.545E+02 -.144E+04   0.000E+00 -.108E+02 0.366E+02   0.166E-13 0.575E-04 0.476E-03
   0.494E-14 -.396E+02 0.900E+03   0.169E-14 0.505E+02 -.937E+03   0.000E+00 -.108E+02 0.366E+02   0.740E-14 -.534E-05 0.802E-03
   0.758E-13 -.293E+02 0.172E+04   0.742E-15 0.402E+02 -.176E+04   0.000E+00 -.108E+02 0.365E+02   0.119E-13 0.197E-04 0.133E-03
   0.502E-13 0.137E+02 0.196E+04   -.179E-14 -.316E+01 -.200E+04   0.000E+00 -.997E+01 0.394E+02   0.187E-13 0.208E-04 -.135E-03
   0.371E-15 -.655E+02 0.180E+04   0.601E-14 0.773E+02 -.184E+04   0.000E+00 -.115E+02 0.382E+02   0.141E-13 -.202E-04 0.280E-03
   0.575E-13 -.107E+03 0.204E+04   -.448E-14 0.120E+03 -.208E+04   0.000E+00 -.120E+02 0.404E+02   0.872E-14 0.404E-05 -.366E-03
   0.141E-14 -.819E+02 0.190E+04   0.109E-13 0.935E+02 -.194E+04   0.000E+00 -.113E+02 0.380E+02   0.103E-13 -.789E-04 -.255E-04
   0.620E-13 -.641E+02 0.206E+04   0.265E-14 0.770E+02 -.211E+04   0.000E+00 -.121E+02 0.406E+02   0.294E-13 -.399E-04 -.351E-03
   0.138E-14 0.333E+02 0.203E+04   0.247E-14 -.228E+02 -.207E+04   0.000E+00 -.982E+01 0.396E+02   0.264E-13 0.962E-04 -.341E-03
   -.361E-14 -.185E+02 0.159E+04   0.118E-13 0.294E+02 -.162E+04   0.000E+00 -.107E+02 0.365E+02   0.670E-14 -.181E-04 0.424E-03
   0.732E-13 -.432E+02 0.107E+04   0.138E-13 0.541E+02 -.111E+04   0.000E+00 -.108E+02 0.366E+02   0.109E-13 0.445E-04 0.726E-03
   0.783E-15 -.412E+02 0.731E+03   0.138E-13 0.522E+02 -.768E+03   0.000E+00 -.108E+02 0.367E+02   -.455E-14 0.359E-04 0.709E-03
   0.736E-13 -.404E+02 0.904E+03   0.682E-14 0.514E+02 -.941E+03   0.000E+00 -.108E+02 0.367E+02   -.617E-14 -.931E-05 0.772E-03
   -.398E-15 -.384E+02 -.636E+03   0.849E-14 0.493E+02 0.599E+03   0.000E+00 -.108E+02 0.366E+02   -.136E-14 -.101E-03 -.367E-03
   0.737E-13 -.393E+02 -.295E+03   0.536E-14 0.502E+02 0.259E+03   0.000E+00 -.108E+02 0.366E+02   0.984E-15 -.189E-04 -.223E-03
   0.356E-15 -.396E+02 -.467E+03   0.124E-13 0.505E+02 0.431E+03   0.000E+00 -.108E+02 0.367E+02   -.729E-14 0.102E-03 -.305E-03
   0.627E-13 -.402E+02 -.124E+03   0.582E-14 0.511E+02 0.880E+02   0.000E+00 -.108E+02 0.366E+02   -.111E-13 0.837E-04 -.126E-03
   0.206E-14 -.407E+02 -.295E+03   0.815E-14 0.517E+02 0.259E+03   0.000E+00 -.108E+02 0.366E+02   -.130E-13 -.318E-05 -.267E-03
   0.634E-13 -.402E+02 0.470E+02   0.891E-14 0.511E+02 -.834E+02   0.000E+00 -.108E+02 0.366E+02   -.390E-14 -.501E-04 0.329E-04
   0.204E-14 -.398E+02 -.124E+03   0.944E-14 0.508E+02 0.873E+02   0.000E+00 -.108E+02 0.366E+02   0.719E-14 -.756E-04 -.115E-03
   0.742E-13 -.397E+02 0.218E+03   0.897E-14 0.506E+02 -.255E+03   0.000E+00 -.108E+02 0.366E+02   0.428E-14 -.231E-04 0.261E-03
   0.509E-15 -.398E+02 0.469E+02   0.134E-13 0.508E+02 -.834E+02   0.000E+00 -.108E+02 0.366E+02   0.819E-14 0.407E-04 0.828E-04
   -.944E-15 -.342E+02 -.173E+04   0.902E-14 0.453E+02 0.169E+04   0.000E+00 -.103E+02 0.358E+02   -.298E-13 -.422E-05 -.519E-04
   -.581E-15 -.403E+02 0.218E+03   0.722E-14 0.513E+02 -.254E+03   0.000E+00 -.108E+02 0.366E+02   -.133E-13 0.115E-04 0.208E-03
   0.749E-13 -.404E+02 0.560E+03   0.127E-13 0.513E+02 -.596E+03   0.000E+00 -.108E+02 0.366E+02   -.934E-15 0.766E-06 0.596E-03
   0.107E-15 -.398E+02 0.389E+03   0.796E-14 0.507E+02 -.425E+03   0.000E+00 -.108E+02 0.366E+02   -.299E-14 -.252E-04 0.439E-03
   0.671E-13 -.388E+02 0.731E+03   0.919E-14 0.497E+02 -.768E+03   0.000E+00 -.108E+02 0.366E+02   -.809E-14 -.326E-04 0.734E-03
   -.149E-14 -.396E+02 0.561E+03   0.109E-13 0.506E+02 -.597E+03   0.000E+00 -.108E+02 0.366E+02   -.942E-14 -.233E-04 0.583E-03
   0.566E-15 -.434E+02 -.807E+03   0.122E-13 0.543E+02 0.770E+03   0.000E+00 -.108E+02 0.366E+02   -.138E-13 -.296E-04 -.356E-03
   0.660E-13 -.974E+02 -.163E+04   0.109E-13 0.108E+03 0.160E+04   0.000E+00 -.998E+01 0.368E+02   -.407E-13 -.774E-05 -.173E-03
 -----------------------------------------------------------------------------------------------
   0.292E-11 0.371E+03 -.123E+04   0.144E-13 -.142E-11 0.318E-11   0.000E+00 -.355E+03 0.123E+04   0.163E-12 -.122E-03 0.768E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -15.63978     52.55888         0.000000     -0.486762      1.037740
      0.00000     -8.37345     28.13972         0.000000     -0.023176      0.105055
      2.00932     -6.69945     30.85296         0.000000     -0.014384      0.097779
      0.00000     -3.81440     29.49634         0.000000     -0.013856      0.102705
      2.00932     -2.14041     32.20958         0.000000     -0.015863      0.108056
      2.00932    -12.75473     51.20226         0.000000     -0.077031      0.424276
      0.00000      0.74464     30.85296         0.000000     -0.019269      0.120290
      2.00932      2.41863     33.56620         0.000000     -0.017582      0.111054
      2.00932    -11.54367     47.13240         0.000000     -0.019519      0.127205
      0.00000     -9.58450     32.20958         0.000000     -0.016571      0.105206
      2.00932     -7.91051     34.92282         0.000000     -0.016075      0.105333
      0.00000     -5.02546     33.56620         0.000000     -0.015527      0.104544
      2.00932     -3.35147     36.27944         0.000000     -0.016219      0.106826
      2.00932     -2.42559     49.84564         0.000000     -0.027398      0.110564
      0.00000    -13.21767     44.41916         0.000000     -0.017895      0.110379
      0.00000     -4.09958     47.13240         0.000000     -0.015054      0.098545
      2.00932      1.20758     37.63606         0.000000     -0.016802      0.108309
      0.00000    -10.79556     36.27944         0.000000     -0.016681      0.107574
      2.00932     -9.12156     38.99268         0.000000     -0.016377      0.107362
      0.00000     -6.23651     37.63606         0.000000     -0.016102      0.106210
      2.00932     -4.56252     40.34930         0.000000     -0.016225      0.106589
      2.00932     -6.98463     48.48902         0.000000     -0.015312      0.111454
      0.00000     -8.65862     45.77578         0.000000     -0.014111      0.105613
      0.00000     -1.67747     38.99268         0.000000     -0.016598      0.107505
      2.00932     -0.00348     41.70592         0.000000     -0.017017      0.107849
      2.00932     -5.77358     44.41916         0.000000     -0.015366      0.104694
      0.00000     -7.44757     41.70592         0.000000     -0.015904      0.106725
      0.00000    -12.00661     40.34930         0.000000     -0.016812      0.108516
      2.00932    -10.33262     43.06254         0.000000     -0.016498      0.109233
      0.00000     -0.46642     34.92282         0.000000     -0.016869      0.109556
      0.00000     -2.88853     43.06254         0.000000     -0.016452      0.105404
      0.00000    -14.42872     48.48902         0.000000     -0.031797      0.129229
      2.00932      4.84074     25.42648         0.000000     -0.286259      1.043008
      2.00932     -5.48840     26.78310         0.000000     -0.025415      0.125146
      2.00932      0.28170     24.06986         0.000000     -0.513969      1.815285
      0.00000    -11.08073     53.91550         0.000000     -0.569782      2.159545
      0.00000     -2.60335     25.42648         0.000000     -0.159391      0.598574
      0.00000     -5.31064     51.20226         0.000000     -0.028391      0.138275
      2.00932     -0.92936     28.13972         0.000000     -0.016300      0.116459
      2.00932     -1.21453     45.77578         0.000000     -0.018113      0.106195
      0.00000     -7.16239     24.06986         0.000000     -0.384802      1.266559
      2.00932      3.62969     29.49634         0.000000     -0.021587      0.118017
      2.00932     -4.27734     22.71324         0.000000     -0.632981      1.969339
      2.00932     -8.19569     52.55888         0.000000     -0.071194      0.351372
      0.00000     -9.86968     49.84564         0.000000     -0.019556      0.148122
      0.00000      1.95569     26.78310         0.000000     -0.166125      0.547599
      0.00000     -6.52169     55.27211         0.000000     -0.765987      2.452512
      2.00932     -3.63664     53.91550         0.000000     -0.558459      1.054694
      0.00000     -8.97019     46.82282         0.000000     -0.033370     -0.236002
      0.00000     -7.75914     42.75296         0.000000     -0.034780     -0.241760
      0.00000    -11.10712     37.32649         0.000000     -0.035207     -0.244521
      2.00932     -9.43313     40.03973         0.000000     -0.034787     -0.243993
      2.00932     -7.29620     49.53606         0.000000     -0.027259     -0.250410
      2.00932     -6.08514     45.46620         0.000000     -0.036382     -0.236345
      0.00000      1.64413     27.83015         0.000000     -0.012849     -0.265386
      0.00000     -6.54808     38.68311         0.000000     -0.035296     -0.242314
      2.00932     -4.87409     41.39635         0.000000     -0.035748     -0.241087
      2.00932      0.89601     38.68311         0.000000     -0.034925     -0.244643
      0.00000     -5.62220     52.24930         0.000000     -0.066269     -0.124002
      0.00000     -1.98904     40.03973         0.000000     -0.035447     -0.242898
      2.00932     -0.31504     42.75296         0.000000     -0.035650     -0.244675
      2.00932     -3.94821     54.96254         0.000000      0.096769     -0.507784
      2.00932     -4.58891     23.76029         0.000000     -0.032556     -0.167564
      0.00000    -15.95134     53.60592         0.000000      0.117009     -0.510522
      0.00000    -12.31818     41.39635         0.000000     -0.034456     -0.245957
      2.00932    -10.64418     44.10958         0.000000     -0.032304     -0.248833
      2.00932     -0.02987     25.11691         0.000000     -0.026464     -0.202390
      0.00000    -11.39230     54.96254         0.000000      0.079509     -0.609598
      2.00932     -3.66303     37.32649         0.000000     -0.035014     -0.242429
      0.00000     -6.83326     56.31916         0.000000      0.088317     -0.634674
      2.00932      3.31812     30.54339         0.000000     -0.036379     -0.254416
      2.00932     -1.24092     29.18677         0.000000     -0.026428     -0.243327
      0.00000     -8.68501     29.18677         0.000000     -0.044826     -0.235799
      2.00932     -7.01102     31.90001         0.000000     -0.038155     -0.237087
      2.00932    -13.06630     52.24930         0.000000      0.054817     -0.468749
      0.00000    -14.74029     49.53606         0.000000     -0.038436     -0.262799
      0.00000     -2.91492     26.47353         0.000000     -0.030696     -0.210935
      0.00000     -4.12597     30.54339         0.000000     -0.034342     -0.233788
      2.00932     -2.45198     33.25663         0.000000     -0.033355     -0.242264
      2.00932    -11.85524     48.17944         0.000000     -0.015728     -0.293010
      0.00000    -10.18125     50.89268         0.000000     -0.041712     -0.171933
      0.00000     -0.77798     35.96987         0.000000     -0.034353     -0.244297
      2.00932     -8.50725     53.60592         0.000000      0.023152     -0.361900
      2.00932      2.10707     34.61325         0.000000     -0.034805     -0.246291
      2.00932     -5.79996     27.83015         0.000000     -0.042373     -0.212209
      2.00932     -1.52610     46.82282         0.000000     -0.040082     -0.241563
      0.00000     -7.47396     25.11691         0.000000     -0.126200     -0.208888
      0.00000     -9.89607     33.25663         0.000000     -0.037093     -0.244288
      2.00932     -8.22207     35.96987         0.000000     -0.035878     -0.242466
      2.00932     -2.73715     50.89268         0.000000     -0.048101     -0.229407
      0.00000     -4.41115     48.17944         0.000000     -0.044781     -0.217881
      0.00000     -5.33703     34.61325         0.000000     -0.035455     -0.240520
      0.00000     -3.20009     44.10958         0.000000     -0.037521     -0.238907
      2.00932      4.52918     26.47353         0.000000     -0.106708     -0.273755
      0.00000      0.43307     31.90001         0.000000     -0.031680     -0.249376
      0.00000    -13.52923     45.46620         0.000000     -0.033520     -0.252748
      0.00000     -4.97982     50.09051         0.000000      0.078060      0.061345
      2.00932    -11.21285     46.02065         0.000000      0.045379      0.142377
      0.00000     -9.53886     48.73389         0.000000      0.056216      0.078153
      2.00932     -6.65381     47.37727         0.000000      0.049198      0.131855
      2.00932     -2.09477     48.73389         0.000000      0.067193      0.127674
      0.00000    -15.30896     51.44713         0.000000      0.376758     -0.429389
      2.00932    -12.42391     50.09051         0.000000      0.004703      0.184226
      0.00000    -10.74992     52.80375         0.000000      0.480291     -1.475659
      2.00932     -7.86487     51.44713         0.000000      0.022824      0.153983
      0.00000    -14.09790     47.37727         0.000000      0.060696      0.130952
      2.00932     -0.88371     44.66403         0.000000      0.054402      0.136457
      2.00932      1.53840     36.52431         0.000000      0.051553      0.137119
      2.00932     -5.44276     43.30741         0.000000      0.051802      0.134217
      2.00932     -6.36863     29.74121         0.000000      0.055796      0.128189
      0.00000     -9.25368     31.09783         0.000000      0.058810      0.135873
      2.00932      3.96051     28.38459         0.000000      0.069282      0.146610
      0.00000      1.07546     29.74121         0.000000      0.044231      0.146776
      2.00932     -0.59854     27.02797         0.000000      0.034134      0.112549
      0.00000     -3.48359     28.38459         0.000000      0.041925      0.128178
      0.00000     -4.69464     32.45445         0.000000      0.050405      0.132900
      2.00932     -5.15758     25.67135         0.000000      0.061021      0.065128
      2.00932      5.17156     24.31473         0.000000      0.455471     -0.914451
      0.00000      2.28651     25.67135         0.000000      0.179220     -0.393979
      2.00932      0.61252     22.95811         0.000000      0.582100     -1.736879
      0.00000     -2.27253     24.31473         0.000000      0.206242     -0.482904
      2.00932     -3.94652     21.60149         0.000000      0.635658     -1.894021
      0.00000     -6.83157     22.95811         0.000000      0.535249     -1.172968
      0.00000     -8.04263     27.02797         0.000000      0.082229      0.114152
      2.00932     -1.80959     31.09783         0.000000      0.045429      0.135000
      0.00000     -0.13560     33.81107         0.000000      0.049657      0.137542
      2.00932      2.74945     32.45445         0.000000      0.052841      0.139614
      0.00000     -8.32781     44.66403         0.000000      0.049419      0.133753
      2.00932    -10.00180     41.95079         0.000000      0.050495      0.136839
      0.00000    -12.88685     43.30741         0.000000      0.051403      0.138259
      2.00932      0.32734     40.59417         0.000000      0.051979      0.136593
      0.00000     -2.55771     41.95079         0.000000      0.052591      0.135411
      2.00932     -4.23170     39.23755         0.000000      0.051603      0.135265
      0.00000     -7.11675     40.59417         0.000000      0.051304      0.135309
      2.00932     -8.79074     37.88093         0.000000      0.051855      0.135871
      0.00000    -11.67579     39.23755         0.000000      0.051619      0.136608
      0.00000     -6.19087     54.16037         0.000000      0.660785     -1.759260
      0.00000     -1.34665     37.88093         0.000000      0.051309      0.136142
      2.00932     -3.02065     35.16769         0.000000      0.050347      0.135473
      0.00000     -5.90570     36.52431         0.000000      0.051622      0.135215
      2.00932     -7.57969     33.81107         0.000000      0.053453      0.134526
      0.00000    -10.46474     35.16769         0.000000      0.052906      0.136725
      0.00000     -3.76876     46.02065         0.000000      0.055589      0.130613
      2.00932     -3.30582     52.80375         0.000000      0.436162     -0.455653
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     16.567416      4.930064


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -958.56594886 eV

  energy  without entropy=     -958.38619773  energy(sigma->0) =     -958.47607330
 


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


    POTLOK:  cpu time      0.4982: real time      0.5017


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


 writing wavefunctions
     LOOP+:  cpu time  15957.8201: real time  16112.5341
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base      :      30000. kBytes
   nonl-proj :     138894. kBytes
   fftplans  :      61849. kBytes
   grid      :     111612. kBytes
   one-center:         55. kBytes
   wavefun   :     393336. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    16021.968
                            User time (sec):    15560.364
                          System time (sec):      461.604
                         Elapsed time (sec):    16182.101
  
                   Maximum memory used (kb):     1080420.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1138986
                          Major page faults:          140
                 Voluntary context switches:         2418
