 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  19:49:58
 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  0.644-  64 1.09  97 1.16
   2  0.500  0.000  0.397-  73 1.09 119 1.16
   3  0.750  0.250  0.452-  74 1.09 110 1.16
   4  0.500  0.500  0.369-  78 1.09 124 1.16
   5  0.750  0.750  0.424-  79 1.09 125 1.16
   6  0.250  0.750  0.671-  75 1.09 103 1.16
   7  0.000  0.000  0.424-  95 1.09 115 1.16
   8  0.250  0.250  0.479-  84 1.09 127 1.16
   9  0.750  0.250  0.616-  80 1.09  98 1.16
  10  0.000  0.500  0.452-  88 1.09 113 1.16
  11  0.250  0.750  0.507-  89 1.09 141 1.16
  12  0.500  0.000  0.452-  92 1.09 111 1.16
  13  0.750  0.250  0.507-  69 1.09 139 1.16
  14  0.250  0.250  0.644-  90 1.09 101 1.16
  15  0.500  0.000  0.562-  96 1.09 132 1.16
  16  0.000  0.000  0.589-  91 1.09 128 1.16
  17  0.750  0.750  0.479-  58 1.09 108 1.16
  18  0.000  0.000  0.479-  51 1.09 126 1.16
  19  0.250  0.250  0.534-  52 1.09 135 1.16
  20  0.000  0.500  0.507-  56 1.09 142 1.16
  21  0.250  0.750  0.562-  57 1.09 133 1.16
  22  0.750  0.750  0.589-  53 1.09 100 1.16
  23  0.500  0.500  0.534-  49 1.09 130 1.16
  24  0.500  0.000  0.507-  60 1.09 140 1.16
  25  0.750  0.250  0.562-  61 1.09 131 1.16
  26  0.250  0.250  0.589-  54 1.09 109 1.16
  27  0.000  0.000  0.534-  50 1.09 136 1.16
  28  0.500  0.500  0.479-  65 1.09 138 1.16
  29  0.750  0.750  0.534-  66 1.09 129 1.16
  30  0.500  0.500  0.424-  82 1.09 116 1.16
  31  0.000  0.500  0.562-  93 1.09 134 1.16
  32  0.000  0.500  0.616-  76 1.09 143 1.16
  33  0.750  0.250  0.397-  94 1.09 118 1.16
  34  0.750  0.750  0.369-  85 1.09 117 1.16
  35  0.250  0.750  0.397-  67 1.09 120 1.16
  36  0.000  0.500  0.671-  68 1.09 102 1.16
  37  0.000  0.000  0.369-  77 1.09 123 1.16
  38  0.500  0.500  0.589-  59 1.09  99 1.16
  39  0.250  0.250  0.424-  72 1.09 114 1.16
  40  0.250  0.750  0.616-  86 1.09 107 1.16
  41  0.500  0.500  0.644-  87 1.09 137 1.16
  42  0.250  0.750  0.452-  71 1.09 112 1.16
  43  0.250  0.250  0.369-  63 1.09 122 1.16
  44  0.750  0.250  0.671-  83 1.09 105 1.16
  45  0.500  0.000  0.616-  81 1.09 106 1.16
  46  0.000  0.500  0.397-  55 1.09 121 1.16
  47  0.500  0.000  0.671-  70 1.09 104 1.16
  48  0.750  0.750  0.644-  62 1.09 144 1.16
  49  0.500  0.500  0.548-  23 1.09
  50  0.000  0.000  0.548-  27 1.09
  51  0.000  0.000  0.493-  18 1.09
  52  0.250  0.250  0.548-  19 1.09
  53  0.750  0.750  0.603-  22 1.09
  54  0.250  0.250  0.603-  26 1.09
  55  0.000  0.500  0.411-  46 1.09
  56  0.000  0.500  0.521-  20 1.09
  57  0.250  0.750  0.576-  21 1.09
  58  0.750  0.750  0.493-  17 1.09
  59  0.500  0.500  0.603-  38 1.09
  60  0.500  0.000  0.521-  24 1.09
  61  0.750  0.250  0.576-  25 1.09
  62  0.750  0.750  0.658-  48 1.09
  63  0.250  0.250  0.384-  43 1.09
  64  0.000  0.000  0.658-   1 1.09
  65  0.500  0.500  0.493-  28 1.09
  66  0.750  0.750  0.548-  29 1.09
  67  0.250  0.750  0.411-  35 1.09
  68  0.000  0.500  0.686-  36 1.09
  69  0.750  0.250  0.521-  13 1.09
  70  0.500  0.000  0.686-  47 1.09
  71  0.250  0.750  0.466-  42 1.09
  72  0.250  0.250  0.438-  39 1.09
  73  0.500  0.000  0.411-   2 1.09
  74  0.750  0.250  0.466-   3 1.09
  75  0.250  0.750  0.686-   6 1.09
  76  0.000  0.500  0.631-  32 1.09
  77  0.000  0.000  0.384-  37 1.09
  78  0.500  0.500  0.384-   4 1.09
  79  0.750  0.750  0.438-   5 1.09
  80  0.750  0.250  0.631-   9 1.09
  81  0.500  0.000  0.631-  45 1.09
  82  0.500  0.500  0.438-  30 1.09
  83  0.750  0.250  0.686-  44 1.09
  84  0.250  0.250  0.493-   8 1.09
  85  0.750  0.750  0.384-  34 1.09
  86  0.250  0.750  0.631-  40 1.09
  87  0.500  0.500  0.658-  41 1.09
  88  0.000  0.500  0.466-  10 1.09
  89  0.250  0.750  0.521-  11 1.09
  90  0.250  0.250  0.658-  14 1.09
  91  0.000  0.000  0.603-  16 1.09
  92  0.500  0.000  0.466-  12 1.09
  93  0.000  0.500  0.576-  31 1.09
  94  0.750  0.250  0.411-  33 1.09
  95  0.000  0.000  0.438-   7 1.09
  96  0.500  0.000  0.576-  15 1.09
  97  0.000  0.000  0.629-   1 1.16
  98  0.750  0.250  0.601-   9 1.16
  99  0.500  0.500  0.574-  38 1.16
 100  0.750  0.750  0.574-  22 1.16
 101  0.250  0.250  0.629-  14 1.16
 102  0.000  0.500  0.656-  36 1.16
 103  0.250  0.750  0.656-   6 1.16
 104  0.500  0.000  0.656-  47 1.16
 105  0.750  0.250  0.656-  44 1.16
 106  0.500  0.000  0.601-  45 1.16
 107  0.250  0.750  0.601-  40 1.16
 108  0.750  0.750  0.464-  17 1.16
 109  0.250  0.250  0.574-  26 1.16
 110  0.750  0.250  0.437-   3 1.16
 111  0.500  0.000  0.437-  12 1.16
 112  0.250  0.750  0.437-  42 1.16
 113  0.000  0.500  0.437-  10 1.16
 114  0.250  0.250  0.409-  39 1.16
 115  0.000  0.000  0.409-   7 1.16
 116  0.500  0.500  0.409-  30 1.16
 117  0.750  0.750  0.354-  34 1.16
 118  0.750  0.250  0.382-  33 1.16
 119  0.500  0.000  0.382-   2 1.16
 120  0.250  0.750  0.382-  35 1.16
 121  0.000  0.500  0.382-  46 1.16
 122  0.250  0.250  0.354-  43 1.16
 123  0.000  0.000  0.354-  37 1.16
 124  0.500  0.500  0.354-   4 1.16
 125  0.750  0.750  0.409-   5 1.16
 126  0.000  0.000  0.464-  18 1.16
 127  0.250  0.250  0.464-   8 1.16
 128  0.000  0.000  0.574-  16 1.16
 129  0.750  0.750  0.519-  29 1.16
 130  0.500  0.500  0.519-  23 1.16
 131  0.750  0.250  0.547-  25 1.16
 132  0.500  0.000  0.547-  15 1.16
 133  0.250  0.750  0.547-  21 1.16
 134  0.000  0.500  0.547-  31 1.16
 135  0.250  0.250  0.519-  19 1.16
 136  0.000  0.000  0.519-  27 1.16
 137  0.500  0.500  0.629-  41 1.16
 138  0.500  0.500  0.464-  28 1.16
 139  0.750  0.250  0.492-  13 1.16
 140  0.500  0.000  0.492-  24 1.16
 141  0.250  0.750  0.492-  11 1.16
 142  0.000  0.500  0.492-  20 1.16
 143  0.000  0.500  0.601-  32 1.16
 144  0.750  0.750  0.629-  48 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =    12.4538627274
 B/A-ratio  =     0.7298934087
 C/A-ratio  =     5.4900803917
 COS(alpha) =     0.0034766489
 COS(beta)  =     0.3034514293
 COS(gamma) =     0.5706219299
  
  Lattice vectors:
  
 A1 = (   7.1064471837, -10.2272726207,   0.0000000000)
 A2 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A3 = (   0.2377078982, -25.0996479813,  63.5985715665)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.7684573845
 B/A-ratio  =     1.6523820567
 C/A-ratio  =    16.8778968308
 COS(alpha) =     0.0002038102
 COS(beta)  =     0.0125236523
 COS(gamma) =     0.1379851620
  
  Lattice vectors:
  
 A1 = (   2.7683843628,   2.5568181552,   0.0000000000)
 A2 = (  -3.5532235918,   5.1136363104,   0.0000000000)
 A3 = (   0.6515745738,   0.4685335705,  63.5985715665)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.7684573845
 B/A-ratio  =     1.6523820567
 C/A-ratio  =    16.8778968308
 COS(alpha) =     0.0002038102
 COS(beta)  =     0.0125236523
 COS(gamma) =     0.1379851620
  
  Lattice vectors:
  
 A1 = (   2.7683843628,   2.5568181552,   0.0000000000)
 A2 = (  -3.5532235918,   5.1136363104,   0.0000000000)
 A3 = (   0.6515745738,   0.4685335705,  63.5985715665)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1478.1235

  direct lattice vectors                    reciprocal lattice vectors
     2.768384363  2.556818155  0.000000000     0.220022188  0.152882994 -0.003380448
    -3.553223592  5.113636310  0.000000000    -0.110011094  0.119114061  0.000249557
     0.651574574  0.468533570 63.598571566     0.000000000 -0.000000000  0.015723624

  length of vectors
     3.768457384  6.226931364 63.603634947     0.267944772  0.162143956  0.015723624

  position of ions in fractional coordinates (direct lattice)
     0.272667301  0.643944392  0.643944392
     0.237914580  0.896840452  0.396840452
     0.578970740  0.951752438  0.451752438
     0.567386499  0.369384458  0.369384458
     0.908442660  0.424296445  0.424296445
     0.943195381  0.171400385  0.671400385
     0.249498820  0.479208432  0.479208432
     0.602139221  0.116488398  0.616488398
     0.920026900  0.006664425  0.506664425
     0.261083061  0.061576412  0.561576412
     0.931611141  0.589032405  0.589032405
     0.590554980  0.534120418  0.534120418
     0.421029260  0.548247562  0.548247562
     0.079973100  0.493335575  0.493335575
     0.762085420  0.603159548  0.603159548
     0.068388859  0.910967595  0.410967595
     0.750501180  0.020791568  0.520791568
     0.091557340  0.075703555  0.575703555
     0.103141581  0.658071535  0.658071535
     0.397860779  0.383511602  0.383511602
     0.773669661  0.185527528  0.685527528
     0.409445020  0.965879582  0.465879582
     0.738916939  0.438423588  0.438423588
     0.432613501  0.130615542  0.630615542
     0.452668196  0.628944317  0.628944317
     0.782140116  0.101488324  0.601488324
     0.111612035  0.574032330  0.574032330
     0.123196276  0.156400310  0.656400310
     0.429499715  0.464208357  0.464208357
     0.758971634  0.936752364  0.436752364
     0.088443554  0.409296370  0.409296370
     0.747387394  0.354384384  0.354384384
     0.417915474  0.881840377  0.381840377
     0.770555875  0.519120344  0.519120344
     0.441083955  0.046576337  0.546576337
     0.100027795  0.991664350  0.491664350

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2          33
                 3           3
                 4          37
                 5           7
                 6           6
                 7          18
                 8           9
                 9          11
                10          25
                11          16
                12          27
                13          50
                14          51
                15          91
                16          67
                17          89
                18          57
                19          64
                20          77
                21          75
                22          71
                23          95
                24          86
                25          97
                26          98
                27         128
                28         103
                29         126
                30         110
                31         115
                32         123
                33         118
                34         136
                35         131
                36         139

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.022002219 -0.004267256  0.010812558     0.200000000  0.000000000 -0.000000000
    -0.000000000  0.019555556  0.007717745     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.015723624     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.021023400  0.015723624

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002 -0.004267  0.010813      2.000000
  0.044004 -0.008535  0.021625      2.000000
  0.000000  0.019556  0.007718      2.000000
  0.022002  0.015288  0.018530      2.000000
  0.044004  0.011021  0.029343      2.000000
 -0.044004  0.028090 -0.013907      2.000000
 -0.022002  0.023823 -0.003095      2.000000
  0.000000  0.039111  0.015435      2.000000
  0.022002  0.034844  0.026248      2.000000
  0.044004  0.030577  0.037061      2.000000
 -0.044004  0.047646 -0.006190      2.000000
 -0.022002  0.043378  0.004623      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   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=  15735
   dimension x,y,z NGX =    90 NGY =  108 NGZ =  768
   dimension x,y,z NGXF=   180 NGYF=  216 NGZF= 1536
   support grid    NGXF=   180 NGYF=  216 NGZF= 1536
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 17.23, 16.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 34.47, 33.02 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 25.48189.15*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.10  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.               =      41.06       277.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.708867  1.339565  6.836832  0.502493
  Thomas-Fermi vector in A             =   1.795297
 
 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 :     5912.49
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -36.122261371-25.099647981 63.598571566     0.000000000  0.000000000  0.015723624

  length of vectors
     9.089992317 10.417847981 77.327798369     0.124420510  0.105117000  0.015723624


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     5263.16
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -32.155171104-22.343104912 56.613923742     0.000000000  0.000000000  0.017663499

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02200222 -0.00426726  0.01081256       0.080
   0.04400444 -0.00853451  0.02162512       0.080
   0.00000000  0.01955556  0.00771775       0.080
   0.02200222  0.01528830  0.01853030       0.080
   0.04400444  0.01102104  0.02934286       0.080
  -0.04400444  0.02809007 -0.01390737       0.080
  -0.02200222  0.02382281 -0.00309481       0.080
   0.00000000  0.03911111  0.01543549       0.080
   0.02200222  0.03484386  0.02624805       0.080
   0.04400444  0.03057660  0.03706061       0.080
  -0.04400444  0.04764562 -0.00618963       0.080
  -0.02200222  0.04337837  0.00462293       0.080
 
 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       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.64394439
   0.50000000  0.00000000  0.39684045
   0.75000000  0.25000000  0.45175244
   0.50000000  0.50000000  0.36938446
   0.75000000  0.75000000  0.42429645
   0.25000000  0.75000000  0.67140038
   0.00000000  0.00000000  0.42429645
   0.25000000  0.25000000  0.47920843
   0.75000000  0.25000000  0.61648840
   0.00000000  0.50000000  0.45175244
   0.25000000  0.75000000  0.50666442
   0.50000000  0.00000000  0.45175244
   0.75000000  0.25000000  0.50666442
   0.25000000  0.25000000  0.64394439
   0.50000000  0.00000000  0.56157641
   0.00000000  0.00000000  0.58903240
   0.75000000  0.75000000  0.47920843
   0.00000000  0.00000000  0.47920843
   0.25000000  0.25000000  0.53412042
   0.00000000  0.50000000  0.50666442
   0.25000000  0.75000000  0.56157641
   0.75000000  0.75000000  0.58903240
   0.50000000  0.50000000  0.53412042
   0.50000000  0.00000000  0.50666442
   0.75000000  0.25000000  0.56157641
   0.25000000  0.25000000  0.58903240
   0.00000000  0.00000000  0.53412042
   0.50000000  0.50000000  0.47920843
   0.75000000  0.75000000  0.53412042
   0.50000000  0.50000000  0.42429645
   0.00000000  0.50000000  0.56157641
   0.00000000  0.50000000  0.61648840
   0.75000000  0.25000000  0.39684045
   0.75000000  0.75000000  0.36938446
   0.25000000  0.75000000  0.39684045
   0.00000000  0.50000000  0.67140038
   0.00000000  0.00000000  0.36938446
   0.50000000  0.50000000  0.58903240
   0.25000000  0.25000000  0.42429645
   0.25000000  0.75000000  0.61648840
   0.50000000  0.50000000  0.64394439
   0.25000000  0.75000000  0.45175244
   0.25000000  0.25000000  0.36938446
   0.75000000  0.25000000  0.67140038
   0.50000000  0.00000000  0.61648840
   0.00000000  0.50000000  0.39684045
   0.50000000  0.00000000  0.67140038
   0.75000000  0.75000000  0.64394439
   0.50000000  0.50000000  0.54824756
   0.00000000  0.00000000  0.54824756
   0.00000000  0.00000000  0.49333558
   0.25000000  0.25000000  0.54824756
   0.75000000  0.75000000  0.60315955
   0.25000000  0.25000000  0.60315955
   0.00000000  0.50000000  0.41096760
   0.00000000  0.50000000  0.52079157
   0.25000000  0.75000000  0.57570355
   0.75000000  0.75000000  0.49333558
   0.50000000  0.50000000  0.60315955
   0.50000000  0.00000000  0.52079157
   0.75000000  0.25000000  0.57570355
   0.75000000  0.75000000  0.65807153
   0.25000000  0.25000000  0.38351160
   0.00000000  0.00000000  0.65807153
   0.50000000  0.50000000  0.49333558
   0.75000000  0.75000000  0.54824756
   0.25000000  0.75000000  0.41096760
   0.00000000  0.50000000  0.68552753
   0.75000000  0.25000000  0.52079157
   0.50000000  0.00000000  0.68552753
   0.25000000  0.75000000  0.46587958
   0.25000000  0.25000000  0.43842359
   0.50000000  0.00000000  0.41096760
   0.75000000  0.25000000  0.46587958
   0.25000000  0.75000000  0.68552753
   0.00000000  0.50000000  0.63061554
   0.00000000  0.00000000  0.38351160
   0.50000000  0.50000000  0.38351160
   0.75000000  0.75000000  0.43842359
   0.75000000  0.25000000  0.63061554
   0.50000000  0.00000000  0.63061554
   0.50000000  0.50000000  0.43842359
   0.75000000  0.25000000  0.68552753
   0.25000000  0.25000000  0.49333558
   0.75000000  0.75000000  0.38351160
   0.25000000  0.75000000  0.63061554
   0.50000000  0.50000000  0.65807153
   0.00000000  0.50000000  0.46587958
   0.25000000  0.75000000  0.52079157
   0.25000000  0.25000000  0.65807153
   0.00000000  0.00000000  0.60315955
   0.50000000  0.00000000  0.46587958
   0.00000000  0.50000000  0.57570355
   0.75000000  0.25000000  0.41096760
   0.00000000  0.00000000  0.43842359
   0.50000000  0.00000000  0.57570355
   0.00000000  0.00000000  0.62894432
   0.75000000  0.25000000  0.60148832
   0.50000000  0.50000000  0.57403233
   0.75000000  0.75000000  0.57403233
   0.25000000  0.25000000  0.62894432
   0.00000000  0.50000000  0.65640031
   0.25000000  0.75000000  0.65640031
   0.50000000  0.00000000  0.65640031
   0.75000000  0.25000000  0.65640031
   0.50000000  0.00000000  0.60148832
   0.25000000  0.75000000  0.60148832
   0.75000000  0.75000000  0.46420836
   0.25000000  0.25000000  0.57403233
   0.75000000  0.25000000  0.43675236
   0.50000000  0.00000000  0.43675236
   0.25000000  0.75000000  0.43675236
   0.00000000  0.50000000  0.43675236
   0.25000000  0.25000000  0.40929637
   0.00000000  0.00000000  0.40929637
   0.50000000  0.50000000  0.40929637
   0.75000000  0.75000000  0.35438438
   0.75000000  0.25000000  0.38184038
   0.50000000  0.00000000  0.38184038
   0.25000000  0.75000000  0.38184038
   0.00000000  0.50000000  0.38184038
   0.25000000  0.25000000  0.35438438
   0.00000000  0.00000000  0.35438438
   0.50000000  0.50000000  0.35438438
   0.75000000  0.75000000  0.40929637
   0.00000000  0.00000000  0.46420836
   0.25000000  0.25000000  0.46420836
   0.00000000  0.00000000  0.57403233
   0.75000000  0.75000000  0.51912034
   0.50000000  0.50000000  0.51912034
   0.75000000  0.25000000  0.54657634
   0.50000000  0.00000000  0.54657634
   0.25000000  0.75000000  0.54657634
   0.00000000  0.50000000  0.54657634
   0.25000000  0.25000000  0.51912034
   0.00000000  0.00000000  0.51912034
   0.50000000  0.50000000  0.62894432
   0.50000000  0.50000000  0.46420836
   0.75000000  0.25000000  0.49166435
   0.50000000  0.00000000  0.49166435
   0.25000000  0.75000000  0.49166435
   0.00000000  0.50000000  0.49166435
   0.00000000  0.50000000  0.60148832
   0.75000000  0.75000000  0.62894432
 
 position of ions in cartesian coordinates  (Angst):
 -23.26072762-16.16277755 40.95394347
  -9.78977836 -9.96055564 25.23848587
  -9.00493913 -8.78200902 28.73080978
  -7.80623323 -4.15778356 23.49232391
  -7.02139400 -2.97923694 26.98464782
 -20.49234326 -9.18145885 42.70010543
 -15.32654709-10.64969141 26.98464782
 -14.54170786 -9.47114479 30.47697174
 -14.95557453-12.91682363 39.20778152
 -15.32654709 -6.22519087 28.73080978
 -14.54170786 -5.04664425 32.22313369
 -11.77332349-11.33882718 28.73080978
 -10.98848427-10.16028056 32.22313369
 -20.49234326-13.60595939 40.95394347
 -15.74041376-14.09537025 35.71545760
 -21.27718249-14.78450601 37.46161956
  -9.00493913 -4.35750848 30.47697174
 -17.31009222-12.02796294 30.47697174
 -16.52525299-10.84941632 33.96929565
 -17.31009222 -7.60346240 32.22313369
 -16.52525299 -6.42491578 35.71545760
 -12.97202940 -7.11405155 37.46161956
 -13.75686863 -8.29259817 33.96929565
 -13.75686863-12.71709871 32.22313369
 -12.97202940-11.53855209 35.71545760
 -18.50879812-12.22768786 37.46161956
 -19.29363735-13.40623448 33.96929565
 -11.77332349 -6.91432663 30.47697174
 -10.98848427 -5.73578001 33.96929565
  -9.78977836 -5.53605510 26.98464782
 -19.29363735 -8.98173394 35.71545760
 -21.27718249-10.36000547 39.20778152
  -7.02139400 -7.40373749 25.23848587
  -5.03784886 -1.60096541 23.49232391
 -10.57461759 -2.29010118 25.23848587
 -23.26072762-11.73827700 42.70010543
 -13.34300195 -9.27141988 23.49232391
 -15.74041376 -9.67086970 37.46161956
 -12.55816272 -8.09287325 26.98464782
 -18.50879812 -7.80318732 39.20778152
 -17.72395890-11.04914124 40.95394347
 -12.55816272 -3.66837271 28.73080978
 -10.57461759 -6.71460172 23.49232391
 -16.93911967-14.29509516 42.70010543
 -17.72395890-15.47364178 39.20778152
 -13.34300195 -4.84691933 25.23848587
 -19.70750403-16.85191332 42.70010543
 -14.95557453 -8.49232308 40.95394347
 -14.26717299 -8.64718449 34.86776179
 -19.80394172-13.76082080 34.86776179
 -17.82039658-12.38254927 31.37543787
 -17.03555736-11.20400265 34.86776179
 -13.48233376 -7.46863787 38.36008570
 -19.01910249-12.58227418 38.36008570
 -13.85330632 -5.20150566 26.13695201
 -17.82039658 -7.95804873 33.12159983
 -17.03555736 -6.77950211 36.61392374
  -9.51524350 -4.71209480 31.37543787
 -16.25071813-10.02545603 38.36008570
 -14.26717299-13.07168504 33.12159983
 -13.48233376-11.89313842 36.61392374
 -15.46587890 -8.84690941 41.85240961
 -11.08492195 -7.06918805 24.39079005
 -23.77103199-16.51736387 41.85240961
 -12.28362786 -7.26891296 31.37543787
 -11.49878863 -6.09036634 34.86776179
 -11.08492195 -2.64468750 26.13695201
 -23.77103199-12.09286333 43.59857157
 -11.49878863-10.51486688 33.12159983
 -20.21780839-17.20649964 43.59857157
 -13.06846709 -4.02295904 29.62927592
 -13.06846709 -8.44745958 27.88311396
 -10.30008273-10.31514197 26.13695201
  -9.51524350 -9.13659535 29.62927592
 -21.00264762 -9.53604518 43.59857157
 -21.78748685-10.71459180 40.10624765
 -13.85330632 -9.62600620 24.39079005
  -8.31653759 -4.51236989 24.39079005
  -7.53169836 -3.33382327 27.88311396
 -15.46587890-13.27140995 40.10624765
 -18.23426326-15.82822811 40.10624765
 -10.30008273 -5.89064142 27.88311396
 -17.44942403-14.64968149 43.59857157
 -15.05201222 -9.82573111 31.37543787
  -5.54815323 -1.95555174 24.39079005
 -19.01910249 -8.15777364 40.10624765
 -18.23426326-11.40372756 41.85240961
 -15.83685145 -6.57977719 29.62927592
 -15.05201222 -5.40123057 33.12159983
 -21.00264762-13.96054572 41.85240961
 -21.78748685-15.13909234 38.36008570
 -12.28362786-11.69341350 29.62927592
 -19.80394172 -9.33632026 36.61392374
  -7.53169836 -7.75832381 26.13695201
 -15.83685145-11.00427774 27.88311396
 -16.25071813-14.44995657 36.61392374
 -22.71889101-15.78628096 39.99996016
 -14.41373792-12.54032703 38.25379820
 -15.19857715 -9.29437311 36.50763625
 -12.43019279 -6.73755496 36.50763625
 -19.95050664-13.22946280 39.99996016
 -22.71889101-11.36178041 41.74612211
 -19.95050664 -8.80496226 41.74612211
 -19.16566742-16.47541672 41.74612211
 -16.39728305-13.91859857 41.74612211
 -17.18212228-15.09714519 38.25379820
 -17.96696151 -7.42669072 38.25379820
  -8.46310252 -3.98101189 29.52298842
 -17.96696151-11.85119127 36.50763625
  -8.46310252 -8.40551243 27.77682647
 -11.23148688-10.96233059 27.77682647
 -12.01632611 -3.29187612 27.77682647
 -14.78471047 -5.84869428 27.77682647
 -12.01632611 -7.71637666 26.03066451
 -14.78471047-10.27319482 26.03066451
  -9.24794175 -5.15955851 26.03066451
  -4.49601225 -1.22446882 22.53834060
  -6.47955738 -7.02724090 24.28450255
  -9.24794175 -9.58405905 24.28450255
 -10.03278098 -1.91360459 24.28450255
 -12.80116534 -4.47042274 24.28450255
 -10.03278098 -6.33810513 22.53834060
 -12.80116534 -8.89492328 22.53834060
  -7.26439661 -3.78128697 22.53834060
  -6.47955738 -2.60274035 26.03066451
 -16.76825561-11.65146635 29.52298842
 -13.99987124 -9.09464820 29.52298842
 -20.73534587-14.40800942 36.50763625
 -10.44664765 -5.35928342 33.01531233
 -13.21503201 -7.91610158 33.01531233
 -12.43019279-11.16205550 34.76147429
 -15.19857715-13.71887366 34.76147429
 -15.98341638 -6.04841919 34.76147429
 -18.75180074 -8.60523734 34.76147429
 -15.98341638-10.47291973 33.01531233
 -18.75180074-13.02973789 33.01531233
 -17.18212228-10.67264465 39.99996016
 -11.23148688 -6.53783004 29.52298842
 -10.44664765 -9.78378397 31.26915038
 -13.21503201-12.34060212 31.26915038
 -13.99987124 -4.67014766 31.26915038
 -16.76825561 -7.22696581 31.26915038
 -20.73534587 -9.98350888 38.25379820
 -14.41373792 -8.11582649 39.99996016
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  362643
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  362593
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  362510
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  362524
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  362558
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  362636
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  362524
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  362421
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  362449
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:  362388
 k-point  11 :   0.4000 0.4000 0.0000  plane waves:  362466
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  362425
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  362369

 maximum and minimum number of plane-waves per node :     45402    45229

 maximum number of plane-waves:    362643
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   25   IZMAX=  189
   IXMIN=  -22   IYMIN=  -25   IZMIN= -189


 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  1257337. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     217708. kBytes
   fftplans  :      94821. kBytes
   grid      :     167360. kBytes
   one-center:         55. kBytes
   wavefun   :     747393. kBytes
 
     INWAV:  cpu time     75.0128: real time     75.5961
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 51   NGZ =379
  (NGX  =180   NGY  =216   NGZ  =***)
  gives a total of 869805 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           719 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.098
 Maximum number of real-space cells 6x 5x 1
 Maximum number of reciprocal cells 2x 2x10

    FEWALD:  cpu time      0.0229: real time      0.0235


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




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


    POTLOK:  cpu time      0.7173: real time      0.7254
    SETDIJ:  cpu time      0.0061: real time      0.0064
     EDDAV:  cpu time    145.6947: real time    148.6754
       DOS:  cpu time      0.0040: real time      0.0042
    CHARGE:  cpu time      6.1794: real time      6.2250
    MIXING:  cpu time      0.0409: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time    152.6424: real time    155.6780

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) : 0.6762356E+03  (-0.1798539E+04)
 number of electron     479.9999992 magnetization 
 augmentation part        8.7419699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.002482     -0.001725      0.004370 electrons x Angstroem
 Tr[quadrupol]     -8467.478028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.086352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15208E+02    rms(broyden)= 0.15208E+02
  rms(prec ) = 0.15786E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.40859993
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -538569.77584300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1624.00172461
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.11494922
  eigenvalues    EBANDS =     -5521.78998654
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       676.23558823 eV

  energy without entropy =      676.35053744  energy(sigma->0) =      676.29306284


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




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


    POTLOK:  cpu time      0.7478: real time      0.7532
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time    187.1019: real time    189.2197
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      6.0213: real time      6.0658
    MIXING:  cpu time      0.0331: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time    193.9151: real time    196.0831

 eigenvalue-minimisations  : 13104
 total energy-change (2. order) :-0.1444670E+04  (-0.2062376E+04)
 number of electron     479.9999993 magnetization 
 augmentation part       13.5070357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.965184      0.670661     -1.699349 electrons x Angstroem
 Tr[quadrupol]     -8315.107937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086468 eV
 added-field ion interaction         33.576396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69826E+01    rms(broyden)= 0.69825E+01
  rms(prec ) = 0.77186E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  0.7738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       206.98488119
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -537168.99841233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1579.67520896
  PAW double counting   =     32646.53961070   -32730.57885308
  entropy T*S    EENTRO =        -0.05206930
  eigenvalues    EBANDS =     -8357.43593923
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -768.43468180 eV

  energy without entropy =     -768.38261249  energy(sigma->0) =     -768.40864715


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




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


    POTLOK:  cpu time      0.7538: real time      0.7586
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    158.7767: real time    160.4015
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      6.0250: real time      6.0769
    MIXING:  cpu time      0.0402: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time    165.6087: real time    167.2910

 eigenvalue-minimisations  : 10568
 total energy-change (2. order) :-0.3082085E+03  (-0.5807994E+03)
 number of electron     479.9999992 magnetization 
 augmentation part       16.5022232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.983140      1.377990     -3.491611 electrons x Angstroem
 Tr[quadrupol]     -8276.563436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.365040 eV
 added-field ion interaction         68.988602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72181E+01    rms(broyden)= 0.72180E+01
  rms(prec ) = 0.72980E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6684
  0.6684  0.6684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       242.11851477
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -537227.01168667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1600.77955441
  PAW double counting   =     36291.56702733   -36380.79462678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8658.73284166
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1076.64316730 eV

  energy without entropy =    -1076.64316730  energy(sigma->0) =    -1076.64316730


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




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


    POTLOK:  cpu time      0.7549: real time      0.7603
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time    148.0049: real time    149.5036
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      5.9874: real time      6.0400
    MIXING:  cpu time      0.0397: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time    154.8077: real time    156.3649

 eigenvalue-minimisations  :  9720
 total energy-change (2. order) : 0.2532384E+02  (-0.6907798E+02)
 number of electron     479.9999991 magnetization 
 augmentation part       16.4121377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.843171      1.280732     -3.245175 electrons x Angstroem
 Tr[quadrupol]     -8284.544473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.315330 eV
 added-field ion interaction         64.119424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53361E+01    rms(broyden)= 0.53361E+01
  rms(prec ) = 0.53952E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  0.6893  0.7895  0.7895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       237.29904682
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -537679.91656526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1627.43478535
  PAW double counting   =     36724.96905128   -36817.82242293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8198.71411464
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1051.31932808 eV

  energy without entropy =    -1051.31932808  energy(sigma->0) =    -1051.31932808


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




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


    POTLOK:  cpu time      0.7590: real time      0.7646
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    159.1009: real time    161.2218
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      5.9368: real time      5.9826
    MIXING:  cpu time      0.0402: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time    165.8458: real time    168.0185

 eigenvalue-minimisations  : 10688
 total energy-change (2. order) : 0.4358482E+02  (-0.9067495E+01)
 number of electron     479.9999991 magnetization 
 augmentation part       15.6883954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.775811      1.233927     -3.126578 electrons x Angstroem
 Tr[quadrupol]     -8293.309312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.292703 eV
 added-field ion interaction         61.776139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37829E+01    rms(broyden)= 0.37829E+01
  rms(prec ) = 0.38309E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9418
  1.1709  1.1709  0.7127  0.7127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.97838799
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -538107.75353626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1651.73742830
  PAW double counting   =     37737.04853875   -37832.93060494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7746.24561072
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.73450559 eV

  energy without entropy =    -1007.73450559  energy(sigma->0) =    -1007.73450559


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




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


    POTLOK:  cpu time      0.7661: real time      0.7711
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time    154.8494: real time    156.4023
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      5.9837: real time      6.0299
    MIXING:  cpu time      0.0398: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time    161.6477: real time    163.2523

 eigenvalue-minimisations  : 10368
 total energy-change (2. order) : 0.3751155E+02  (-0.9137371E+01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.6781906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.657385      1.151638     -2.918071 electrons x Angstroem
 Tr[quadrupol]     -8309.268950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254965 eV
 added-field ion interaction         57.656368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16909E+01    rms(broyden)= 0.16909E+01
  rms(prec ) = 0.17377E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0321
  1.2966  1.2966  0.9094  0.9094  0.7487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.89635551
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -538774.11799074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1689.09339176
  PAW double counting   =     39801.53405835   -39901.53840714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7071.52125898
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -970.22295994 eV

  energy without entropy =     -970.22295994  energy(sigma->0) =     -970.22295994


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




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


    POTLOK:  cpu time      0.7669: real time      0.7719
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time    162.2338: real time    164.1705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.9665: real time      6.0115
    MIXING:  cpu time      0.0320: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time    169.0098: real time    170.9968

 eigenvalue-minimisations  : 10880
 total energy-change (2. order) : 0.7953091E+01  (-0.3997158E+01)
 number of electron     479.9999991 magnetization 
 augmentation part       13.9226593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.655341      1.150218     -2.914472 electrons x Angstroem
 Tr[quadrupol]     -8320.475815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254336 eV
 added-field ion interaction         57.585255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10343E+01    rms(broyden)= 0.10343E+01
  rms(prec ) = 0.10876E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0797
  1.4274  1.4274  1.0669  1.0669  0.7447  0.7447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.82587142
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539135.38342048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.83898666
  PAW double counting   =     42054.27103087   -42155.61328992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6720.63993887
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -962.26986901 eV

  energy without entropy =     -962.26986901  energy(sigma->0) =     -962.26986901


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




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


    POTLOK:  cpu time      0.7687: real time      0.7744
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time    157.1907: real time    158.7803
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      5.9809: real time      6.0269
    MIXING:  cpu time      0.0402: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time    163.9896: real time    165.6312

 eigenvalue-minimisations  : 10512
 total energy-change (2. order) : 0.4344160E+01  (-0.1580203E+01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.2058794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.778209      1.235593     -3.130800 electrons x Angstroem
 Tr[quadrupol]     -8322.265730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293494 eV
 added-field ion interaction         61.859556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49990E+00    rms(broyden)= 0.49990E+00
  rms(prec ) = 0.58753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0946
  1.5256  1.5256  1.1224  1.1224  0.8421  0.8421  0.6824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.06101450
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539065.22467614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1703.64289400
  PAW double counting   =     42798.01600597   -42898.02130155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6786.83053756
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -957.92570949 eV

  energy without entropy =     -957.92570949  energy(sigma->0) =     -957.92570949


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




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


    POTLOK:  cpu time      0.7694: real time      0.7746
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time    162.2239: real time    163.9644
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.0034: real time      6.0485
    MIXING:  cpu time      0.0388: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time    169.0436: real time    170.8348

 eigenvalue-minimisations  : 10912
 total energy-change (2. order) : 0.2193245E+01  (-0.1896635E+00)
 number of electron     479.9999991 magnetization 
 augmentation part       14.1986961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.899191      1.319658     -3.343806 electrons x Angstroem
 Tr[quadrupol]     -8325.927989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.334789 eV
 added-field ion interaction         66.068209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37284E+00    rms(broyden)= 0.37284E+00
  rms(prec ) = 0.47622E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1797
  1.9026  1.9026  1.1880  1.1880  0.8661  0.8661  0.7621  0.7621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       239.22837236
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539122.62450980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1706.18182116
  PAW double counting   =     43200.23105265   -43300.16892714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6734.01116515
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.73246463 eV

  energy without entropy =     -955.73246463  energy(sigma->0) =     -955.73246463


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




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


    POTLOK:  cpu time      0.7674: real time      0.7723
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time    164.8157: real time    166.4961
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      6.0351: real time      6.0785
    MIXING:  cpu time      0.0389: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time    171.6657: real time    173.3948

 eigenvalue-minimisations  : 11232
 total energy-change (2. order) : 0.2286934E+01  (-0.1658279E+00)
 number of electron     479.9999991 magnetization 
 augmentation part       14.1042177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.071199      1.439178     -3.646651 electrons x Angstroem
 Tr[quadrupol]     -8330.205724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.398178 eV
 added-field ion interaction         72.051940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21297E+00    rms(broyden)= 0.21297E+00
  rms(prec ) = 0.34912E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1704
  2.0092  2.0092  1.1990  1.1990  0.9300  0.9300  0.7759  0.7759  0.7056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       245.14871426
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539178.05509947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.15890057
  PAW double counting   =     43160.25089172   -43260.21156244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6684.16826679
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.44553086 eV

  energy without entropy =     -953.44553086  energy(sigma->0) =     -953.44553086


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




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


    POTLOK:  cpu time      0.7555: real time      0.7606
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time    158.5968: real time    160.2251
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      5.9930: real time      6.0366
    MIXING:  cpu time      0.0387: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time    165.3961: real time    167.0737

 eigenvalue-minimisations  : 10544
 total energy-change (2. order) : 0.1578416E+01  (-0.5686599E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.1056065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.202101      1.530136     -3.877124 electrons x Angstroem
 Tr[quadrupol]     -8333.392296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.450099 eV
 added-field ion interaction         76.605722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16534E+00    rms(broyden)= 0.16534E+00
  rms(prec ) = 0.31445E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1926
  2.2223  2.2223  1.2487  1.2487  0.9420  0.9420  0.7547  0.7547  0.7951  0.7951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.65057587
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539204.31521979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.68956594
  PAW double counting   =     43241.94241073   -43341.74718616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6661.51815304
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.86711516 eV

  energy without entropy =     -951.86711516  energy(sigma->0) =     -951.86711516


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




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


    POTLOK:  cpu time      0.7581: real time      0.7646
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time    161.7819: real time    163.4011
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      5.9975: real time      6.0498
    MIXING:  cpu time      0.0384: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time    168.5867: real time    170.2652

 eigenvalue-minimisations  : 10848
 total energy-change (2. order) : 0.1738990E+01  (-0.2454158E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0800123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.373957      1.649550     -4.179702 electrons x Angstroem
 Tr[quadrupol]     -8337.265023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.523093 eV
 added-field ion interaction         82.584166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13899E+00    rms(broyden)= 0.13899E+00
  rms(prec ) = 0.29153E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2418
  2.4459  2.4459  1.2844  1.2844  1.0403  1.0403  0.8798  0.8798  0.7856  0.7863
  0.7863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       255.55602475
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539238.02835686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.40227747
  PAW double counting   =     43220.57048159   -43320.33295872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6632.72648440
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.12812487 eV

  energy without entropy =     -950.12812487  energy(sigma->0) =     -950.12812487


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




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


    POTLOK:  cpu time      0.7575: real time      0.7625
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time    175.3797: real time    177.2013
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      6.2766: real time      6.3264
    MIXING:  cpu time      0.0377: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time    182.4619: real time    184.3387

 eigenvalue-minimisations  : 12056
 total energy-change (2. order) :-0.1996402E+01  (-0.5799086E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       13.8705055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.745470      1.907697     -4.833805 electrons x Angstroem
 Tr[quadrupol]     -8345.186666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.699628 eV
 added-field ion interaction         95.508189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29245E+01    rms(broyden)= 0.29245E+01
  rms(prec ) = 0.34950E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1409
  2.4584  2.4584  1.2854  1.2854  1.0391  1.0391  0.8780  0.8780  0.7893  0.7889
  0.7889  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.30351373
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539296.20403268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.18808546
  PAW double counting   =     43170.23234958   -43269.92469435
  entropy T*S    EENTRO =        -0.40342424
  eigenvalues    EBANDS =     -6589.74721606
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.12452726 eV

  energy without entropy =     -951.72110302  energy(sigma->0) =     -951.92281514


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




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


    POTLOK:  cpu time      0.7540: real time      0.7588
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time    149.0777: real time    150.6140
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      6.2285: real time      6.2868
    MIXING:  cpu time      0.0375: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time    156.1064: real time    157.7066

 eigenvalue-minimisations  :  9800
 total energy-change (2. order) : 0.3060540E+01  (-0.5351550E+00)
 number of electron     479.9999991 magnetization 
 augmentation part       13.8981068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.737716      1.902309     -4.820152 electrons x Angstroem
 Tr[quadrupol]     -8345.549485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.695681 eV
 added-field ion interaction         95.238428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16552E+01    rms(broyden)= 0.16552E+01
  rms(prec ) = 0.19803E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0557
  2.4591  2.4591  1.2853  1.2853  1.0384  1.0384  0.8765  0.8765  0.7920  0.7899
  0.7899  0.0167  0.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.03770001
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539290.97165765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60195045
  PAW double counting   =     43152.87955376   -43252.51414070
  entropy T*S    EENTRO =        -0.44182068
  eigenvalues    EBANDS =     -6591.08646388
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.06398739 eV

  energy without entropy =     -948.62216671  energy(sigma->0) =     -948.84307705


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




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


    POTLOK:  cpu time      0.7561: real time      0.7613
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time    170.1867: real time    171.9347
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      6.2120: real time      6.2787
    MIXING:  cpu time      0.0382: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time    177.2162: real time    179.0370

 eigenvalue-minimisations  : 11624
 total energy-change (2. order) : 0.1370636E+00  (-0.6233803E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       13.9042067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.740813      1.904461     -4.825606 electrons x Angstroem
 Tr[quadrupol]     -8345.791244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.697256 eV
 added-field ion interaction         95.346187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16229E+01    rms(broyden)= 0.16229E+01
  rms(prec ) = 0.19415E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0009
  2.4708  2.4708  1.2867  1.2867  1.0362  1.0362  0.8735  0.8735  0.7925  0.7925
  0.7930  0.1245  0.1245  0.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.14388318
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539291.30528109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.54653482
  PAW double counting   =     43154.93694607   -43254.55662857
  entropy T*S    EENTRO =        -0.44842412
  eigenvalues    EBANDS =     -6590.67484541
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -948.92692382 eV

  energy without entropy =     -948.47849970  energy(sigma->0) =     -948.70271176


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




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


    POTLOK:  cpu time      0.7553: real time      0.7628
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time    155.0091: real time    156.5592
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      6.2455: real time      6.2902
    MIXING:  cpu time      0.0327: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time    162.0522: real time    163.6549

 eigenvalue-minimisations  : 10216
 total energy-change (2. order) : 0.3803638E-01  (-0.2491452E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       13.9046601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.748425      1.909750     -4.839008 electrons x Angstroem
 Tr[quadrupol]     -8346.218355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.701134 eV
 added-field ion interaction         95.610983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16822E+01    rms(broyden)= 0.16822E+01
  rms(prec ) = 0.20005E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9420
  2.4738  2.4738  1.2871  1.2871  1.0352  1.0352  0.8722  0.8722  0.7934  0.7934
  0.7942  0.1588  0.1588  0.0473  0.0473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.40480149
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539289.87313310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.27885309
  PAW double counting   =     43142.84154401   -43242.42621015
  entropy T*S    EENTRO =        -0.42033482
  eigenvalues    EBANDS =     -6592.12529925
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -948.88888744 eV

  energy without entropy =     -948.46855262  energy(sigma->0) =     -948.67872003


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




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


    POTLOK:  cpu time      0.7567: real time      0.7650
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time    157.8652: real time    159.4302
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      6.2464: real time      6.2948
    MIXING:  cpu time      0.0371: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time    164.9151: real time    166.5372

 eigenvalue-minimisations  : 10552
 total energy-change (2. order) : 0.2190732E+00  (-0.7434450E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       13.9096390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.747442      1.909067     -4.837277 electrons x Angstroem
 Tr[quadrupol]     -8346.354299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.700633 eV
 added-field ion interaction         95.576787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15357E+01    rms(broyden)= 0.15357E+01
  rms(prec ) = 0.18390E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9185
  2.4771  2.4771  1.2887  1.2887  1.0247  1.0247  0.8539  0.8539  0.8266  0.8003
  0.8003  0.3724  0.3724  0.1368  0.0646  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.37110683
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539289.06218372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.17240357
  PAW double counting   =     43139.61562356   -43239.18675053
  entropy T*S    EENTRO =        -0.43962764
  eigenvalues    EBANDS =     -6592.57127760
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -948.66981423 eV

  energy without entropy =     -948.23018659  energy(sigma->0) =     -948.45000041


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




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


    POTLOK:  cpu time      0.7522: real time      0.7572
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    159.2630: real time    160.8497
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.1744: real time      6.2244
    MIXING:  cpu time      0.0383: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time    166.2408: real time    167.8828

 eigenvalue-minimisations  : 10560
 total energy-change (2. order) : 0.1217905E+01  (-0.7361305E+00)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0691503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.693031      1.871260     -4.741478 electrons x Angstroem
 Tr[quadrupol]     -8346.618740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.673157 eV
 added-field ion interaction         93.683957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20416E+00    rms(broyden)= 0.20415E+00
  rms(prec ) = 0.21993E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9131
  2.4545  2.4545  1.2732  1.2732  1.0103  1.0103  1.0146  0.8323  0.8323  0.7731
  0.7731  0.6358  0.6358  0.2272  0.2272  0.0619  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       266.50575255
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539282.49988033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.68052074
  PAW double counting   =     43143.30080529   -43242.81198609
  entropy T*S    EENTRO =        -0.20534031
  eigenvalues    EBANDS =     -6595.85267276
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.45190961 eV

  energy without entropy =     -947.24656930  energy(sigma->0) =     -947.34923945


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




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


    POTLOK:  cpu time      0.7555: real time      0.7607
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time    150.8761: real time    152.4082
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      6.2197: real time      6.2680
    MIXING:  cpu time      0.0379: real time      0.0383
    --------------------------------------------
      LOOP:  cpu time    157.8972: real time    159.4832

 eigenvalue-minimisations  :  9992
 total energy-change (2. order) : 0.1173457E+00  (-0.3289581E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0937837 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.693756      1.871764     -4.742756 electrons x Angstroem
 Tr[quadrupol]     -8348.282936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.673519 eV
 added-field ion interaction         93.709197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20121E+00    rms(broyden)= 0.20121E+00
  rms(prec ) = 0.28370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9310
  2.3493  2.3493  1.7963  1.1863  1.1863  0.8790  0.8790  0.8875  0.8875  0.8771
  0.8771  0.6870  0.6870  0.4738  0.4738  0.1844  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       266.53063003
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539291.97609454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.67914134
  PAW double counting   =     43152.97101239   -43252.48713693
  entropy T*S    EENTRO =        -0.05746588
  eigenvalues    EBANDS =     -6586.42554162
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.33456390 eV

  energy without entropy =     -947.27709802  energy(sigma->0) =     -947.30583096


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




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


    POTLOK:  cpu time      0.7550: real time      0.7607
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time    167.1741: real time    169.5691
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.1715: real time      6.2172
    MIXING:  cpu time      0.0385: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time    174.1513: real time    176.5979

 eigenvalue-minimisations  : 11312
 total energy-change (2. order) : 0.8581422E-01  (-0.2106816E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0864417 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.708184      1.881788     -4.768157 electrons x Angstroem
 Tr[quadrupol]     -8350.625531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.680753 eV
 added-field ion interaction         94.211085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25854E+00    rms(broyden)= 0.25854E+00
  rms(prec ) = 0.33618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9450
  2.4135  2.4135  1.2307  1.2307  1.4284  1.4284  1.0497  1.0497  0.8475  0.8475
  0.8063  0.7161  0.7161  0.5570  0.5570  0.3771  0.1889  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       267.02528455
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539309.10019607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.85725620
  PAW double counting   =     43169.82180731   -43269.37736485
  entropy T*S    EENTRO =        -0.03537438
  eigenvalues    EBANDS =     -6569.87105375
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.24874969 eV

  energy without entropy =     -947.21337531  energy(sigma->0) =     -947.23106250


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




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


    POTLOK:  cpu time      0.7542: real time      0.7594
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    161.0488: real time    162.6380
       DOS:  cpu time      0.0062: real time      0.0063
    CHARGE:  cpu time      6.1478: real time      6.1922
    MIXING:  cpu time      0.0384: real time      0.0388
    --------------------------------------------
      LOOP:  cpu time    168.0011: real time    169.6404

 eigenvalue-minimisations  : 10680
 total energy-change (2. order) :-0.9187938E-01  (-0.1361890E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0960438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.696096      1.873389     -4.746875 electrons x Angstroem
 Tr[quadrupol]     -8352.245333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.674690 eV
 added-field ion interaction         93.790581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28338E+00    rms(broyden)= 0.28338E+00
  rms(prec ) = 0.36451E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0356
  2.8409  2.8409  2.0814  2.0814  1.2453  1.2453  0.9681  0.9681  0.5979  0.5979
  0.8422  0.8422  0.7773  0.7300  0.7300  0.6126  0.4246  0.1882  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       266.61084381
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539317.75518788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.70552087
  PAW double counting   =     43183.55219106   -43283.11230354
  entropy T*S    EENTRO =        -0.01176541
  eigenvalues    EBANDS =     -6560.76081928
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.34062907 eV

  energy without entropy =     -947.32886366  energy(sigma->0) =     -947.33474636


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




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


    POTLOK:  cpu time      0.7507: real time      0.7650
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time    174.7748: real time    176.4846
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      6.1231: real time      6.1799
    MIXING:  cpu time      0.0392: real time      0.0395
    --------------------------------------------
      LOOP:  cpu time    181.6965: real time    183.4776

 eigenvalue-minimisations  : 12040
 total energy-change (2. order) :-0.7274793E-05  (-0.1347651E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0979044 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.694449      1.872245     -4.743975 electrons x Angstroem
 Tr[quadrupol]     -8356.084253

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.673866 eV
 added-field ion interaction         93.733283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28944E+00    rms(broyden)= 0.28944E+00
  rms(prec ) = 0.35959E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0715
  3.1708  3.1708  2.2893  2.2893  1.2423  1.2423  0.9580  0.9580  0.6051  0.6051
  0.9404  0.8138  0.8138  0.7008  0.7008  0.6529  0.6529  0.4106  0.1883  0.0620
  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       266.55436966
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539343.90898164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.71249812
  PAW double counting   =     43201.37635961   -43300.96605057
  entropy T*S    EENTRO =        -0.03595998
  eigenvalues    EBANDS =     -6534.50376283
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.34063634 eV

  energy without entropy =     -947.30467636  energy(sigma->0) =     -947.32265635


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




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


    POTLOK:  cpu time      0.7592: real time      0.7644
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time    153.2414: real time    154.7998
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      6.1719: real time      6.2187
    MIXING:  cpu time      0.0370: real time      0.0451
    --------------------------------------------
      LOOP:  cpu time    160.2190: real time    161.8376

 eigenvalue-minimisations  : 10024
 total energy-change (2. order) : 0.1577080E+00  (-0.1069952E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0855890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.707834      1.881545     -4.767541 electrons x Angstroem
 Tr[quadrupol]     -8358.410691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.680577 eV
 added-field ion interaction         94.198915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28910E+00    rms(broyden)= 0.28910E+00
  rms(prec ) = 0.34078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0866
  3.2202  3.2202  2.3978  2.3978  1.2334  1.2334  1.2704  0.9251  0.9251  0.8137
  0.8137  0.7327  0.7327  0.7063  0.7063  0.6095  0.6095  0.6586  0.4131  0.1882
  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       267.01329031
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539361.21330578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.82932020
  PAW double counting   =     43206.15812749   -43305.76631405
  entropy T*S    EENTRO =        -0.07276206
  eigenvalues    EBANDS =     -6517.56217578
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.18292837 eV

  energy without entropy =     -947.11016631  energy(sigma->0) =     -947.14654734


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




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


    POTLOK:  cpu time      0.7583: real time      0.7632
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time    167.8810: real time    169.5872
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      6.1833: real time      6.2291
    MIXING:  cpu time      0.0387: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time    174.8680: real time    176.6252

 eigenvalue-minimisations  : 11512
 total energy-change (2. order) :-0.1667701E+00  (-0.5482379E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0012235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.739140      1.903299     -4.822661 electrons x Angstroem
 Tr[quadrupol]     -8359.932212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.696405 eV
 added-field ion interaction         95.287997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51367E+00    rms(broyden)= 0.51367E+00
  rms(prec ) = 0.53483E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0571
  3.1897  3.1897  2.7037  2.7037  1.2349  1.2349  1.2988  0.9413  0.9413  0.8088
  0.8088  0.7063  0.7063  0.7163  0.7163  0.6086  0.6086  0.4131  0.1882  0.2487
  0.2487  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.08654450
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539372.38513290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.93819048
  PAW double counting   =     43209.92221994   -43309.53007934
  entropy T*S    EENTRO =        -0.18144349
  eigenvalues    EBANDS =     -6507.63088895
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.34969846 eV

  energy without entropy =     -947.16825497  energy(sigma->0) =     -947.25897671


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




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


    POTLOK:  cpu time      0.7594: real time      0.7642
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time    153.8515: real time    156.1404
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      6.1584: real time      6.2038
    MIXING:  cpu time      0.0370: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time    160.8146: real time    163.1540

 eigenvalue-minimisations  : 10176
 total energy-change (2. order) : 0.5193499E-01  (-0.1634110E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       13.9670179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.754366      1.913879     -4.849468 electrons x Angstroem
 Tr[quadrupol]     -8362.551381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.704169 eV
 added-field ion interaction         95.817664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60701E+00    rms(broyden)= 0.60701E+00
  rms(prec ) = 0.65580E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0418
  3.2674  3.2674  2.7670  2.7670  1.2375  1.2375  1.1993  0.9423  0.9423  0.8127
  0.8127  0.7207  0.7207  0.7111  0.7111  0.6016  0.6016  0.4137  0.4632  0.4632
  0.1882  0.0578  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.60844778
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539391.85043478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.07564494
  PAW double counting   =     43212.19754124   -43311.82601283
  entropy T*S    EENTRO =        -0.23215234
  eigenvalues    EBANDS =     -6488.70168879
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.29776347 eV

  energy without entropy =     -947.06561113  energy(sigma->0) =     -947.18168730


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




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


    POTLOK:  cpu time      0.7631: real time      0.7683
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time    149.6655: real time    151.1665
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      6.1545: real time      6.2006
    MIXING:  cpu time      0.0388: real time      0.0395
    --------------------------------------------
      LOOP:  cpu time    156.6314: real time    158.1846

 eigenvalue-minimisations  :  9800
 total energy-change (2. order) : 0.1793809E+00  (-0.1103330E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0050998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.742866      1.905888     -4.829220 electrons x Angstroem
 Tr[quadrupol]     -8362.708472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.698301 eV
 added-field ion interaction         95.417603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45621E+00    rms(broyden)= 0.45621E+00
  rms(prec ) = 0.47690E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0228
  3.1099  3.1099  2.8181  2.8181  1.2356  1.2356  1.2999  0.7239  0.7239  0.9340
  0.9340  0.8100  0.8100  0.7226  0.7226  0.7019  0.7019  0.6011  0.6011  0.4134
  0.1882  0.1813  0.0776  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.21425445
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539392.41669382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.02903300
  PAW double counting   =     43211.65623315   -43311.28970812
  entropy T*S    EENTRO =        -0.20078715
  eigenvalues    EBANDS =     -6487.54160533
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -947.11838252 eV

  energy without entropy =     -946.91759537  energy(sigma->0) =     -947.01798895


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




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


    POTLOK:  cpu time      0.7594: real time      0.7646
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time    168.2500: real time    170.0214
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      6.1940: real time      6.2420
    MIXING:  cpu time      0.0415: real time      0.0418
    --------------------------------------------
      LOOP:  cpu time    175.2530: real time    177.0780

 eigenvalue-minimisations  : 11232
 total energy-change (2. order) : 0.1547058E+00  (-0.3335929E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0152104 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.741843      1.905177     -4.827419 electrons x Angstroem
 Tr[quadrupol]     -8362.946881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.697780 eV
 added-field ion interaction         95.382002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37353E+00    rms(broyden)= 0.37353E+00
  rms(prec ) = 0.38836E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9955
  3.0769  3.0769  2.8045  2.8045  1.2351  1.2351  1.3168  0.8040  0.8040  0.9340
  0.9340  0.8097  0.8097  0.7236  0.7236  0.7016  0.7016  0.6037  0.6037  0.4135
  0.1882  0.2040  0.2040  0.0724  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.17917422
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539393.67816978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.03541382
  PAW double counting   =     43213.29729376   -43312.93176446
  entropy T*S    EENTRO =        -0.20862788
  eigenvalues    EBANDS =     -6486.08788766
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.96367669 eV

  energy without entropy =     -946.75504881  energy(sigma->0) =     -946.85936275


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




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


    POTLOK:  cpu time      0.7625: real time      0.7682
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time    148.1933: real time    149.7543
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      6.2047: real time      6.2581
    MIXING:  cpu time      0.0404: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time    155.2075: real time    156.8280

 eigenvalue-minimisations  :  9624
 total energy-change (2. order) : 0.1904681E-01  (-0.8603265E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0139194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.742648      1.905736     -4.828837 electrons x Angstroem
 Tr[quadrupol]     -8362.994915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.698190 eV
 added-field ion interaction         95.410022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36616E+00    rms(broyden)= 0.36616E+00
  rms(prec ) = 0.38150E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9965
  3.1725  3.1725  2.6339  2.6339  1.1863  1.1863  1.2369  1.2369  1.2062  0.9437
  0.9437  0.6092  0.6092  0.8145  0.8145  0.7194  0.7194  0.7046  0.7046  0.4137
  0.3547  0.3547  0.1882  0.1747  0.0737  0.0620  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.20678418
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539393.72569215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.02924533
  PAW double counting   =     43213.24365255   -43312.87654752
  entropy T*S    EENTRO =        -0.21398768
  eigenvalues    EBANDS =     -6486.03897588
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.94462988 eV

  energy without entropy =     -946.73064220  energy(sigma->0) =     -946.83763604


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




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


    POTLOK:  cpu time      0.7585: real time      0.7636
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time    172.6344: real time    174.3532
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      6.2247: real time      6.2699
    MIXING:  cpu time      0.0414: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time    179.6655: real time    181.4348

 eigenvalue-minimisations  : 11656
 total energy-change (2. order) : 0.6964262E-01  (-0.1155088E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0258328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.739093      1.903266     -4.822577 electrons x Angstroem
 Tr[quadrupol]     -8363.002239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.696381 eV
 added-field ion interaction         95.286334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31444E+00    rms(broyden)= 0.31444E+00
  rms(prec ) = 0.32548E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9982
  3.4172  3.4172  2.4016  2.4016  1.5222  1.5222  1.2373  1.2373  1.1291  0.9451
  0.9451  0.6110  0.6110  0.8181  0.8181  0.7119  0.7119  0.7058  0.7058  0.4490
  0.4490  0.4127  0.2414  0.1882  0.0620  0.0736  0.0346  0.1683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.08490534
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539391.88912105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.94588213
  PAW double counting   =     43210.98734486   -43310.60983812
  entropy T*S    EENTRO =        -0.20905318
  eigenvalues    EBANDS =     -6487.61599854
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.87498726 eV

  energy without entropy =     -946.66593408  energy(sigma->0) =     -946.77046067


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




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


    POTLOK:  cpu time      0.7593: real time      0.7647
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time    158.4414: real time    160.0217
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      6.2419: real time      6.2870
    MIXING:  cpu time      0.0424: real time      0.0427
    --------------------------------------------
      LOOP:  cpu time    165.4945: real time    167.1256

 eigenvalue-minimisations  : 10520
 total energy-change (2. order) : 0.8261404E-01  (-0.5100488E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0434174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.731069      1.897690     -4.808449 electrons x Angstroem
 Tr[quadrupol]     -8363.297620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.692307 eV
 added-field ion interaction         95.007196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22605E+00    rms(broyden)= 0.22605E+00
  rms(prec ) = 0.23500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0457
  3.8056  3.8056  2.3627  2.3627  2.0343  2.0343  1.2358  1.2358  1.1205  0.9117
  0.9117  0.6162  0.6162  0.8322  0.8322  0.7036  0.7036  0.7063  0.7063  0.6504
  0.6504  0.4124  0.2754  0.2754  0.1882  0.0620  0.0736  0.0346  0.1646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       267.80984139
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539391.76032876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.86094597
  PAW double counting   =     43210.50340067   -43310.11738297
  entropy T*S    EENTRO =        -0.19852297
  eigenvalues    EBANDS =     -6487.32121784
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.79237322 eV

  energy without entropy =     -946.59385024  energy(sigma->0) =     -946.69311173


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




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


    POTLOK:  cpu time      0.7629: real time      0.7680
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time    154.0446: real time    155.6725
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      6.2696: real time      6.3189
    MIXING:  cpu time      0.0553: real time      0.0557
    --------------------------------------------
      LOOP:  cpu time    161.1401: real time    162.8229

 eigenvalue-minimisations  : 10208
 total energy-change (2. order) : 0.8866130E-01  (-0.3183266E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0457705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.713044      1.885166     -4.776715 electrons x Angstroem
 Tr[quadrupol]     -8364.565821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.683199 eV
 added-field ion interaction         94.380176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13091E+00    rms(broyden)= 0.13091E+00
  rms(prec ) = 0.13646E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0193
  3.8258  3.8258  2.4275  2.4275  1.9673  1.9673  1.2383  1.2383  1.0408  0.9045
  0.9045  0.8398  0.8398  0.7221  0.7221  0.7052  0.7052  0.6136  0.6136  0.6270
  0.6270  0.4094  0.3305  0.3305  0.0346  0.0620  0.0736  0.1883  0.1981  0.1691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       267.19192993
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539395.17788414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.70842029
  PAW double counting   =     43209.23145401   -43308.82639153
  entropy T*S    EENTRO =        -0.19441018
  eigenvalues    EBANDS =     -6483.06772158
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.70371192 eV

  energy without entropy =     -946.50930174  energy(sigma->0) =     -946.60650683


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




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


    POTLOK:  cpu time      0.7605: real time      0.7672
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time    153.0538: real time    154.6533
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      6.2083: real time      6.2769
    MIXING:  cpu time      0.0555: real time      0.0559
    --------------------------------------------
      LOOP:  cpu time    160.0851: real time    161.7603

 eigenvalue-minimisations  : 10072
 total energy-change (2. order) :-0.1204506E-01  (-0.3049673E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0645822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.700351      1.876346     -4.754366 electrons x Angstroem
 Tr[quadrupol]     -8364.355060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.676821 eV
 added-field ion interaction         93.938605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13862E+00    rms(broyden)= 0.13862E+00
  rms(prec ) = 0.16098E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0070
  3.9398  3.9398  2.2702  2.2702  1.7311  1.5732  1.5732  1.2279  1.2279  0.8778
  0.8778  0.8586  0.8586  0.6382  0.6382  0.6207  0.6207  0.7238  0.7238  0.6742
  0.6742  0.5974  0.5974  0.4148  0.3074  0.1882  0.2350  0.0620  0.0736  0.0346
  0.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       266.75673659
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539392.68596955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.64940982
  PAW double counting   =     43206.85024776   -43306.43887123
  entropy T*S    EENTRO =        -0.15431841
  eigenvalues    EBANDS =     -6485.12388325
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.71575698 eV

  energy without entropy =     -946.56143857  energy(sigma->0) =     -946.63859777


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




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


    POTLOK:  cpu time      0.7585: real time      0.7650
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time    143.6978: real time    145.2929
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time      6.1872: real time      6.2384
    MIXING:  cpu time      0.0603: real time      0.0607
    --------------------------------------------
      LOOP:  cpu time    150.7134: real time    152.3667

 eigenvalue-minimisations  :  9368
 total energy-change (2. order) : 0.1838923E-01  (-0.1422333E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0437933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.702254      1.877668     -4.757717 electrons x Angstroem
 Tr[quadrupol]     -8365.512758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.677775 eV
 added-field ion interaction         94.004814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15000E+00    rms(broyden)= 0.15000E+00
  rms(prec ) = 0.15443E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9998
  3.9834  3.9834  2.4007  2.4007  1.8393  1.5525  1.5525  1.2237  1.2237  0.4159
  0.8802  0.8802  0.7089  0.7089  0.6085  0.6085  0.8470  0.8470  0.7432  0.7432
  0.6553  0.6553  0.5244  0.5244  0.4164  0.3109  0.1882  0.2314  0.0346  0.0736
  0.0620  0.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       266.82199103
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539401.24207359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.73786867
  PAW double counting   =     43206.88556149   -43306.48368629
  entropy T*S    EENTRO =        -0.18572350
  eigenvalues    EBANDS =     -6476.66219686
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.69736775 eV

  energy without entropy =     -946.51164425  energy(sigma->0) =     -946.60450600


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




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


    POTLOK:  cpu time      0.7644: real time      0.7694
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time    151.8020: real time    153.7122
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      6.1451: real time      6.2111
    MIXING:  cpu time      0.0614: real time      0.0619
    --------------------------------------------
      LOOP:  cpu time    158.7835: real time    160.7652

 eigenvalue-minimisations  : 10032
 total energy-change (2. order) :-0.1835358E-01  (-0.1922593E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0182393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.709903      1.882983     -4.771184 electrons x Angstroem
 Tr[quadrupol]     -8365.931899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.681618 eV
 added-field ion interaction         94.270891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22724E+00    rms(broyden)= 0.22724E+00
  rms(prec ) = 0.23904E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0023
  4.1608  4.1608  1.9378  1.6880  1.6880  1.5129  1.5129  1.3809  1.3809  1.1800
  1.1800  1.1008  0.8390  0.8390  0.6766  0.6766  0.6205  0.6205  0.7535  0.7535
  0.7366  0.7366  0.5641  0.5641  0.4051  0.3661  0.2864  0.1882  0.2286  0.0346
  0.0620  0.0736  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       267.08422582
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539404.07358118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.75554374
  PAW double counting   =     43209.28890672   -43308.89080034
  entropy T*S    EENTRO =        -0.21706435
  eigenvalues    EBANDS =     -6474.09384305
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.71572134 eV

  energy without entropy =     -946.49865699  energy(sigma->0) =     -946.60718916


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




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


    POTLOK:  cpu time      0.7633: real time      0.7689
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    147.8991: real time    149.4200
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      6.1603: real time      6.2063
    MIXING:  cpu time      0.0627: real time      0.0632
    --------------------------------------------
      LOOP:  cpu time    154.8927: real time    156.4659

 eigenvalue-minimisations  :  9728
 total energy-change (2. order) : 0.2049947E-01  (-0.6647322E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0623833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.678077      1.860869     -4.715150 electrons x Angstroem
 Tr[quadrupol]     -8367.236824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.665702 eV
 added-field ion interaction         93.163758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14069E+00    rms(broyden)= 0.14069E+00
  rms(prec ) = 0.16588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  4.5899  4.5899  2.1113  2.1113  1.8018  1.8018  2.0480  1.2261  1.2261  1.2893
  1.0782  1.0782  0.7578  0.7578  0.6165  0.6165  0.8235  0.8235  0.7720  0.7720
  0.7303  0.7303  0.5783  0.5783  0.5134  0.4166  0.3098  0.2774  0.1882  0.2266
  0.0346  0.0736  0.0620  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.99300855
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539412.00373619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.75948226
  PAW double counting   =     43206.98730950   -43306.58662418
  entropy T*S    EENTRO =        -0.14616355
  eigenvalues    EBANDS =     -6465.12938954
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.69522187 eV

  energy without entropy =     -946.54905832  energy(sigma->0) =     -946.62214009


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




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


    POTLOK:  cpu time      0.7617: real time      0.7670
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time    148.3152: real time    150.0362
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      6.2085: real time      6.2567
    MIXING:  cpu time      0.0635: real time      0.0641
    --------------------------------------------
      LOOP:  cpu time    155.3570: real time    157.1322

 eigenvalue-minimisations  :  9616
 total energy-change (2. order) :-0.3368832E-01  (-0.2972309E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0891878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.628135      1.826166     -4.627219 electrons x Angstroem
 Tr[quadrupol]     -8370.447073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.641104 eV
 added-field ion interaction         91.426372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17737E+00    rms(broyden)= 0.17737E+00
  rms(prec ) = 0.23627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0495
  4.7719  4.7719  2.0907  2.0907  2.1046  1.6777  1.6777  1.2415  1.2415  1.2264
  1.1248  1.1248  0.8313  0.8313  0.8275  0.8275  0.6164  0.6164  0.7557  0.7557
  0.7338  0.7338  0.6013  0.6013  0.6046  0.4822  0.4109  0.3265  0.2801  0.1882
  0.2273  0.0346  0.0736  0.0620  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.28022028
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539428.23128776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.64006312
  PAW double counting   =     43203.10514504   -43302.67768829
  entropy T*S    EENTRO =        -0.09121644
  eigenvalues    EBANDS =     -6447.18503743
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.72891018 eV

  energy without entropy =     -946.63769375  energy(sigma->0) =     -946.68330196


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




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


    POTLOK:  cpu time      0.7611: real time      0.7664
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time    150.1312: real time    151.6244
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      6.1900: real time      6.2361
    MIXING:  cpu time      0.0625: real time      0.0631
    --------------------------------------------
      LOOP:  cpu time    157.1563: real time    158.7015

 eigenvalue-minimisations  :  9992
 total energy-change (2. order) : 0.6599510E-02  (-0.1021949E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0882237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.615331      1.817269     -4.604675 electrons x Angstroem
 Tr[quadrupol]     -8371.724586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.634873 eV
 added-field ion interaction         90.980956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17194E+00    rms(broyden)= 0.17194E+00
  rms(prec ) = 0.22898E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0664
  5.1051  5.1051  2.0882  1.7259  1.7259  1.8902  1.8902  1.3406  1.3406  1.2482
  1.1612  1.1612  0.9812  0.9812  0.7467  0.7467  0.6166  0.6166  0.7643  0.7643
  0.7476  0.7476  0.7452  0.7452  0.5671  0.5671  0.5097  0.4132  0.3163  0.2815
  0.1882  0.2271  0.0346  0.0620  0.0736  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       263.84103540
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539435.11860293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.62882403
  PAW double counting   =     43204.46437989   -43304.03657254
  entropy T*S    EENTRO =        -0.09310490
  eigenvalues    EBANDS =     -6439.83916091
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.72231067 eV

  energy without entropy =     -946.62920577  energy(sigma->0) =     -946.67575822


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




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


    POTLOK:  cpu time      0.7595: real time      0.7647
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time    148.2496: real time    149.7552
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      6.1708: real time      6.2232
    MIXING:  cpu time      0.0621: real time      0.0626
    --------------------------------------------
      LOOP:  cpu time    155.2522: real time    156.8159

 eigenvalue-minimisations  :  9624
 total energy-change (2. order) :-0.5422175E-01  (-0.5820443E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.1010956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.579129      1.792115     -4.540938 electrons x Angstroem
 Tr[quadrupol]     -8374.153043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.617419 eV
 added-field ion interaction         89.721603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20944E+00    rms(broyden)= 0.20944E+00
  rms(prec ) = 0.28327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1016
  5.2206  5.2206  2.2779  2.2779  2.1129  1.6334  1.6334  1.7922  1.7922  1.2123
  1.2123  1.0892  0.9793  0.9793  0.7649  0.7649  0.6166  0.6166  0.8063  0.8063
  0.7427  0.7427  0.7168  0.7168  0.6041  0.6041  0.5392  0.5202  0.4116  0.3186
  0.2808  0.1882  0.2272  0.0346  0.0736  0.0620  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.59913663
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539448.31902536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.61901968
  PAW double counting   =     43201.19428506   -43300.76235889
  entropy T*S    EENTRO =        -0.05644873
  eigenvalues    EBANDS =     -6425.48203211
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.77653242 eV

  energy without entropy =     -946.72008369  energy(sigma->0) =     -946.74830806


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




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


    POTLOK:  cpu time      0.7694: real time      0.7755
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time    153.3910: real time    155.1252
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      6.2067: real time      6.2626
    MIXING:  cpu time      0.0639: real time      0.0645
    --------------------------------------------
      LOOP:  cpu time    160.4411: real time    162.2380

 eigenvalue-minimisations  : 10040
 total energy-change (2. order) : 0.7815123E-01  (-0.8288173E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0910634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.553505      1.774310     -4.495822 electrons x Angstroem
 Tr[quadrupol]     -8378.190211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.605211 eV
 added-field ion interaction         88.830189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17609E+00    rms(broyden)= 0.17609E+00
  rms(prec ) = 0.23734E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1052
  5.5788  3.5753  3.1406  2.5034  2.2785  2.2785  1.6628  1.6628  1.2255  1.2255
  1.3205  1.1970  1.0100  1.0100  0.7832  0.7832  0.9049  0.9049  0.6168  0.6168
  0.7917  0.7917  0.7103  0.7103  0.6705  0.6705  0.6237  0.4932  0.4932  0.4118
  0.3181  0.2808  0.1882  0.2272  0.0346  0.0620  0.0736  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       261.71993084
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539469.97123168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.60271546
  PAW double counting   =     43197.48763859   -43297.04488135
  entropy T*S    EENTRO =        -0.08849775
  eigenvalues    EBANDS =     -6402.83494660
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.69838119 eV

  energy without entropy =     -946.60988344  energy(sigma->0) =     -946.65413231


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




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


    POTLOK:  cpu time      0.7727: real time      0.7783
    SETDIJ:  cpu time      0.0043: real time      0.0055
     EDDAV:  cpu time    153.4791: real time    155.0768
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      6.1894: real time      6.2351
    MIXING:  cpu time      0.0632: real time      0.0638
    --------------------------------------------
      LOOP:  cpu time    160.5127: real time    162.1634

 eigenvalue-minimisations  : 10080
 total energy-change (2. order) : 0.5128440E-01  (-0.4964470E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0808167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.539648      1.764681     -4.471425 electrons x Angstroem
 Tr[quadrupol]     -8381.016942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.598660 eV
 added-field ion interaction         88.348142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14316E+00    rms(broyden)= 0.14316E+00
  rms(prec ) = 0.18935E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1441
  7.0142  3.6110  3.6110  2.2593  2.2593  2.3340  1.6469  1.6469  1.3501  1.3501
  1.1791  1.1791  0.9611  0.9611  1.0481  1.0481  0.7655  0.7655  0.6168  0.6168
  0.7797  0.7797  0.7591  0.7591  0.6474  0.6474  0.6674  0.5524  0.5524  0.4871
  0.4119  0.3182  0.2809  0.1882  0.2272  0.0346  0.0736  0.0620  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       261.24443421
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539485.33928529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.59372917
  PAW double counting   =     43196.05347717   -43295.60609808
  entropy T*S    EENTRO =        -0.11861499
  eigenvalues    EBANDS =     -6386.90563029
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.64709679 eV

  energy without entropy =     -946.52848180  energy(sigma->0) =     -946.58778930


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




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


    POTLOK:  cpu time      0.7741: real time      0.7792
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time    150.0882: real time    151.5970
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      6.1764: real time      6.2299
    MIXING:  cpu time      0.0644: real time      0.0649
    --------------------------------------------
      LOOP:  cpu time    157.1106: real time    158.6787

 eigenvalue-minimisations  :  9776
 total energy-change (2. order) : 0.2616679E-01  (-0.1594459E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0793766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.516574      1.748648     -4.430800 electrons x Angstroem
 Tr[quadrupol]     -8384.221730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.587832 eV
 added-field ion interaction         87.545457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13884E+00    rms(broyden)= 0.13884E+00
  rms(prec ) = 0.18331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1440
  7.0791  3.2372  3.2372  2.7334  2.7334  2.1485  1.6612  1.6612  1.4094  1.4094
  1.2311  1.2311  1.1363  1.1363  0.9440  0.9440  0.7642  0.7642  0.6168  0.6168
  0.7815  0.7815  0.7310  0.7310  0.6524  0.6524  0.6783  0.6783  0.5481  0.5481
  0.5204  0.4121  0.3181  0.2808  0.1882  0.2272  0.0346  0.0736  0.0620  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.45257819
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539502.77779715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.60308192
  PAW double counting   =     43193.73074481   -43293.28261825
  entropy T*S    EENTRO =        -0.12621677
  eigenvalues    EBANDS =     -6368.65159405
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.62093000 eV

  energy without entropy =     -946.49471323  energy(sigma->0) =     -946.55782161


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




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


    POTLOK:  cpu time      0.7703: real time      0.7753
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time    147.9396: real time    149.3769
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      6.1673: real time      6.2140
    MIXING:  cpu time      0.0663: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time    154.9531: real time    156.4427

 eigenvalue-minimisations  :  9744
 total energy-change (2. order) : 0.9462642E-02  (-0.4646285E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0784096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.505447      1.740916     -4.411209 electrons x Angstroem
 Tr[quadrupol]     -8385.692151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.582645 eV
 added-field ion interaction         87.158366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13642E+00    rms(broyden)= 0.13642E+00
  rms(prec ) = 0.18084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1540
  7.2657  3.5990  3.5990  2.7666  2.7666  2.1110  1.6670  1.6670  1.2860  1.2860
  1.2581  1.2581  1.0959  1.0959  0.9461  0.9461  0.7684  0.7684  0.8487  0.8487
  0.6168  0.6168  0.7386  0.7386  0.7407  0.7407  0.6536  0.6536  0.5839  0.5455
  0.5455  0.5278  0.4121  0.3182  0.2809  0.1882  0.2272  0.0346  0.0736  0.0620
  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.07067373
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539510.60422398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.61228324
  PAW double counting   =     43194.85362329   -43294.41036631
  entropy T*S    EENTRO =        -0.12788195
  eigenvalues    EBANDS =     -6360.43646666
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.61146736 eV

  energy without entropy =     -946.48358540  energy(sigma->0) =     -946.54752638


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




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


    POTLOK:  cpu time      0.7712: real time      0.7765
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time    156.3584: real time    157.9170
       DOS:  cpu time      0.0061: real time      0.0062
    CHARGE:  cpu time      6.1664: real time      6.2131
    MIXING:  cpu time      0.0689: real time      0.0696
    --------------------------------------------
      LOOP:  cpu time    163.3759: real time    164.9872

 eigenvalue-minimisations  : 10352
 total energy-change (2. order) : 0.1548533E-01  (-0.5829035E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0743069 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.496376      1.734614     -4.395239 electrons x Angstroem
 Tr[quadrupol]     -8387.306041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.578434 eV
 added-field ion interaction         86.842827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13154E+00    rms(broyden)= 0.13154E+00
  rms(prec ) = 0.17108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1669
  7.5196  3.6222  3.6222  2.9325  2.9325  2.1982  1.6938  1.6938  1.3559  1.3559
  1.2569  1.2569  1.0712  1.0712  0.9840  0.9840  0.9741  0.9741  0.7655  0.7655
  0.6168  0.6168  0.7771  0.7771  0.7533  0.7533  0.6463  0.6463  0.6498  0.5525
  0.5525  0.4891  0.4112  0.3867  0.3182  0.0346  0.0736  0.0620  0.2808  0.1882
  0.2272  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       259.75934551
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539519.16701312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.61598625
  PAW double counting   =     43193.64018714   -43293.19651231
  entropy T*S    EENTRO =        -0.13775165
  eigenvalues    EBANDS =     -6351.54111515
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.59598203 eV

  energy without entropy =     -946.45823038  energy(sigma->0) =     -946.52710620


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




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


    POTLOK:  cpu time      0.7673: real time      0.7721
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time    150.0697: real time    151.5173
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      6.1941: real time      6.2400
    MIXING:  cpu time      0.0674: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time    157.1076: real time    158.6066

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) : 0.2229157E-01  (-0.6934040E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0780934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.463192      1.711555     -4.336812 electrons x Angstroem
 Tr[quadrupol]     -8391.422702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.563158 eV
 added-field ion interaction         85.688416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13375E+00    rms(broyden)= 0.13375E+00
  rms(prec ) = 0.17474E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2118
  7.5144  4.1662  4.1662  3.3051  3.3051  1.7024  1.7024  1.6009  1.6009  1.4753
  1.4753  1.2189  1.2189  1.1430  1.1430  0.7652  0.7652  0.9449  0.9449  0.6168
  0.6168  0.9370  0.7849  0.7849  0.8116  0.8116  0.7419  0.7419  0.6320  0.6320
  0.5446  0.5446  0.4924  0.4924  0.4123  0.3182  0.2808  0.0346  0.0736  0.0620
  0.1882  0.2272  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       258.62021049
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539538.54338473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.53313180
  PAW double counting   =     43193.47262285   -43293.02239969
  entropy T*S    EENTRO =        -0.13701423
  eigenvalues    EBANDS =     -6330.92774825
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.57369046 eV

  energy without entropy =     -946.43667623  energy(sigma->0) =     -946.50518335


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




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


    POTLOK:  cpu time      0.7604: real time      0.7651
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time    152.2112: real time    153.8467
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      6.1940: real time      6.2389
    MIXING:  cpu time      0.0704: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time    159.2448: real time    160.9307

 eigenvalue-minimisations  : 10008
 total energy-change (2. order) : 0.5785288E-02  (-0.1166832E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0847237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.412188      1.676115     -4.247013 electrons x Angstroem
 Tr[quadrupol]     -8397.103798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.540077 eV
 added-field ion interaction         83.914118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15512E+00    rms(broyden)= 0.15512E+00
  rms(prec ) = 0.20432E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2083
  7.4709  4.3350  4.3350  3.2269  3.2269  1.6960  1.6960  1.6479  1.6479  1.5436
  1.5436  1.2376  1.2376  1.1371  1.1371  1.1282  0.7666  0.7666  0.8884  0.8884
  0.6168  0.6168  0.8032  0.8032  0.8155  0.8155  0.7332  0.7332  0.6335  0.6335
  0.6181  0.5414  0.5414  0.4692  0.4692  0.4125  0.3182  0.2808  0.0346  0.0620
  0.0736  0.1882  0.2272  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       256.86899346
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539566.53738704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.50334502
  PAW double counting   =     43194.66585359   -43294.21620442
  entropy T*S    EENTRO =        -0.12089765
  eigenvalues    EBANDS =     -6301.16249943
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.56790517 eV

  energy without entropy =     -946.44700753  energy(sigma->0) =     -946.50745635


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




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


    POTLOK:  cpu time      0.7636: real time      0.7690
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time    148.8952: real time    150.3330
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      6.1819: real time      6.2286
    MIXING:  cpu time      0.0678: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    155.9157: real time    157.4069

 eigenvalue-minimisations  :  9848
 total energy-change (2. order) : 0.1840370E-01  (-0.2883242E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0787115 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.410893      1.675216     -4.244734 electrons x Angstroem
 Tr[quadrupol]     -8397.981304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.539498 eV
 added-field ion interaction         83.869088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13134E+00    rms(broyden)= 0.13134E+00
  rms(prec ) = 0.17406E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2115
  7.0820  4.4054  4.4054  2.8915  2.8915  1.7157  1.7157  1.9376  1.6340  1.6340
  1.5860  1.5860  1.1271  1.1271  0.7512  0.7512  0.5962  0.5962  0.8168  0.8168
  0.7640  0.7640  0.0346  0.0545  0.0756  0.6641  0.6641  0.6636  0.1662  0.1893
  0.5724  0.5724  0.2258  0.2676  0.3256  0.4709  0.4709  0.5159  0.5159  0.4150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       256.82454241
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539571.32655392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.51362796
  PAW double counting   =     43196.53369434   -43296.08479518
  entropy T*S    EENTRO =        -0.13670610
  eigenvalues    EBANDS =     -6296.30420227
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.54950147 eV

  energy without entropy =     -946.41279537  energy(sigma->0) =     -946.48114842


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




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


    POTLOK:  cpu time      0.7593: real time      0.7642
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    138.6835: real time    140.0599
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      6.1728: real time      6.2249
    MIXING:  cpu time      0.0659: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time    145.6946: real time    147.1287

 eigenvalue-minimisations  :  8920
 total energy-change (2. order) : 0.2954133E-01  (-0.4872688E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0615225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.395666      1.664635     -4.217923 electrons x Angstroem
 Tr[quadrupol]     -8401.309892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.532704 eV
 added-field ion interaction         83.339349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78721E-01    rms(broyden)= 0.78721E-01
  rms(prec ) = 0.10702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2400
  7.5822  4.4189  4.4189  3.6811  2.2954  1.7082  1.7082  1.8554  1.8554  1.5889
  1.5889  1.4732  1.4732  1.1563  0.7489  0.7489  0.9347  0.9347  0.8177  0.8177
  0.5949  0.5949  0.7194  0.7194  0.0346  0.0558  0.0746  0.6506  0.6506  0.6943
  0.1662  0.1835  0.6541  0.2258  0.2829  0.3253  0.5334  0.5334  0.4622  0.4622
  0.4153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       256.30159726
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539590.36835879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.64252082
  PAW double counting   =     43207.02529841   -43306.59311605
  entropy T*S    EENTRO =        -0.16745108
  eigenvalues    EBANDS =     -6276.79134200
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.51996014 eV

  energy without entropy =     -946.35250906  energy(sigma->0) =     -946.43623460


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




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


    POTLOK:  cpu time      0.7585: real time      0.7638
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time    145.0160: real time    146.4260
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      6.2084: real time      6.2546
    MIXING:  cpu time      0.0682: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    152.0591: real time    153.5212

 eigenvalue-minimisations  :  9456
 total energy-change (2. order) : 0.1980959E-01  (-0.4467300E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0565380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.355710      1.636871     -4.147574 electrons x Angstroem
 Tr[quadrupol]     -8407.199405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.515083 eV
 added-field ion interaction         81.949374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63004E-01    rms(broyden)= 0.63004E-01
  rms(prec ) = 0.86967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  8.6007  4.3763  4.3763  3.0822  3.0822  2.4428  1.7138  1.7138  1.9776  1.9776
  1.5722  1.5722  1.2384  1.2384  0.7459  0.7459  0.7651  0.7651  0.9057  0.9057
  0.8445  0.8445  0.5930  0.5930  0.6487  0.6487  0.7159  0.0346  0.0546  0.0755
  0.6234  0.6234  0.5221  0.5221  0.5105  0.4282  0.4282  0.3250  0.2808  0.1662
  0.2258  0.1871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.92924401
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539619.63576794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.62099449
  PAW double counting   =     43205.30532687   -43304.86871967
  entropy T*S    EENTRO =        -0.17623532
  eigenvalues    EBANDS =     -6246.10588429
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.50015055 eV

  energy without entropy =     -946.32391524  energy(sigma->0) =     -946.41203290


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




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


    POTLOK:  cpu time      0.7509: real time      0.7558
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    142.6985: real time    144.1105
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      6.1599: real time      6.2055
    MIXING:  cpu time      0.0690: real time      0.0696
    --------------------------------------------
      LOOP:  cpu time    149.6916: real time    151.1546

 eigenvalue-minimisations  :  9160
 total energy-change (2. order) : 0.8064838E-02  (-0.4065788E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0598552 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.322286      1.613647     -4.088727 electrons x Angstroem
 Tr[quadrupol]     -8412.356476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.500570 eV
 added-field ion interaction         80.786651 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72914E-01    rms(broyden)= 0.72914E-01
  rms(prec ) = 0.10054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3065
  9.6969  4.3680  4.3680  3.1419  2.9596  2.9596  1.7593  1.7593  1.8953  1.8953
  1.5319  1.5319  1.4111  1.1021  1.1021  0.8046  0.8046  0.7426  0.7426  0.8579
  0.8579  0.8220  0.8220  0.5753  0.5753  0.7860  0.6416  0.6416  0.0346  0.0553
  0.0748  0.6177  0.6177  0.5560  0.5245  0.5245  0.4338  0.3920  0.3081  0.3081
  0.1662  0.1854  0.2258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       253.78103340
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539645.29738075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.60817842
  PAW double counting   =     43204.70659518   -43304.26230228
  entropy T*S    EENTRO =        -0.17124098
  eigenvalues    EBANDS =     -6219.28786001
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.49208572 eV

  energy without entropy =     -946.32084473  energy(sigma->0) =     -946.40646522


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




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


    POTLOK:  cpu time      0.7521: real time      0.7572
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time    149.6330: real time    151.0904
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      6.1997: real time      6.2522
    MIXING:  cpu time      0.0714: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time    156.6808: real time    158.1964

 eigenvalue-minimisations  :  9880
 total energy-change (2. order) : 0.1641974E-01  (-0.1744537E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0323842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.305480      1.601969     -4.059138 electrons x Angstroem
 Tr[quadrupol]     -8417.069657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.493351 eV
 added-field ion interaction         80.202009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56863E-01    rms(broyden)= 0.56863E-01
  rms(prec ) = 0.60802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3184
 10.1121  4.7428  4.7428  3.1097  3.1097  3.1161  1.7726  1.7726  1.8153  1.8153
  1.5452  1.5452  1.3954  1.0879  1.0879  0.8779  0.8779  0.7350  0.7350  0.5725
  0.5725  0.8742  0.8742  0.7539  0.7539  0.8361  0.6477  0.6477  0.7326  0.6890
  0.0346  0.0554  0.0748  0.5287  0.5287  0.4775  0.4775  0.4251  0.1662  0.1894
  0.2259  0.2741  0.2741  0.3247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       253.20361076
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539668.21104194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.59705920
  PAW double counting   =     43202.61195535   -43302.16365452
  entropy T*S    EENTRO =        -0.21905385
  eigenvalues    EBANDS =     -6195.72543229
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.47566598 eV

  energy without entropy =     -946.25661213  energy(sigma->0) =     -946.36613906


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




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


    POTLOK:  cpu time      0.7517: real time      0.7578
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time    142.0887: real time    143.5313
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      6.1494: real time      6.2011
    MIXING:  cpu time      0.0693: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time    149.0694: real time    150.5705

 eigenvalue-minimisations  :  9200
 total energy-change (2. order) :-0.2553125E-02  (-0.1481963E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0135250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.282625      1.586088     -4.018898 electrons x Angstroem
 Tr[quadrupol]     -8422.796963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.483618 eV
 added-field ion interaction         79.406942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10608E+00    rms(broyden)= 0.10608E+00
  rms(prec ) = 0.12951E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2812
  9.2090  5.5633  3.8681  3.1000  3.1000  1.7717  1.7717  1.8592  1.8592  1.5589
  1.5589  1.3194  1.3194  1.1803  0.7085  0.7085  0.8560  0.8560  0.9033  0.9033
  0.5205  0.5205  0.1994  0.1994  0.0226  0.0347  0.0786  0.6644  0.6644  0.6092
  0.5375  0.5226  0.5226  0.4512  0.4512  0.1661  0.3421  0.2992  0.2205  0.2469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       252.41827660
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539695.44538820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.59250009
  PAW double counting   =     43200.19460056   -43299.74072079
  entropy T*S    EENTRO =        -0.24827058
  eigenvalues    EBANDS =     -6167.68010808
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.47821910 eV

  energy without entropy =     -946.22994853  energy(sigma->0) =     -946.35408382


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




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


    POTLOK:  cpu time      0.7496: real time      0.7549
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time    152.9633: real time    154.4139
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.2225: real time      6.2669
    MIXING:  cpu time      0.0679: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time    160.0130: real time    161.5140

 eigenvalue-minimisations  : 10168
 total energy-change (2. order) : 0.3617481E-02  (-0.3158310E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0136472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.276067      1.581531     -4.007352 electrons x Angstroem
 Tr[quadrupol]     -8424.152386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.480843 eV
 added-field ion interaction         79.178799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97560E-01    rms(broyden)= 0.97560E-01
  rms(prec ) = 0.12315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2932
  9.1746  6.3862  3.2099  3.1030  3.1030  1.7969  1.7969  2.1369  2.1369  1.5969
  1.5969  1.2489  1.2489  1.1062  0.6850  0.6850  0.9045  0.9045  0.8368  0.8368
  0.5723  0.5723  0.6385  0.6385  0.6640  0.6640  0.0346  0.0655  0.0655  0.6303
  0.5275  0.5275  0.5165  0.4640  0.4640  0.1569  0.1665  0.2230  0.2829  0.3241
  0.3295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       252.19290829
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539700.99713266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57670024
  PAW double counting   =     43195.48648499   -43295.03084383
  entropy T*S    EENTRO =        -0.25203394
  eigenvalues    EBANDS =     -6161.88157602
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.47460162 eV

  energy without entropy =     -946.22256768  energy(sigma->0) =     -946.34858465


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




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


    POTLOK:  cpu time      0.7435: real time      0.7537
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time    147.7567: real time    149.2576
       DOS:  cpu time      0.0044: real time      0.0045
    CHARGE:  cpu time      6.1589: real time      6.2125
    MIXING:  cpu time      0.0680: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time    154.7390: real time    156.3046

 eigenvalue-minimisations  :  9640
 total energy-change (2. order) : 0.1163303E-01  (-0.3679460E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0259345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.267119      1.575313     -3.991597 electrons x Angstroem
 Tr[quadrupol]     -8425.730336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.477070 eV
 added-field ion interaction         78.867516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56627E-01    rms(broyden)= 0.56627E-01
  rms(prec ) = 0.69070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3466
 10.5475  7.0389  3.0160  3.0160  2.8225  2.8225  1.8410  1.8410  2.0009  1.5567
  1.5567  1.2421  1.2421  1.3100  1.0180  1.0180  0.7393  0.7393  0.9027  0.9027
  0.7102  0.7102  0.6084  0.6084  0.6620  0.6620  0.0494  0.0346  0.0742  0.6234
  0.6234  0.5792  0.5285  0.5285  0.4574  0.3434  0.3434  0.1660  0.1843  0.2236
  0.3230  0.3410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       251.88539906
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539706.14458436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.55597559
  PAW double counting   =     43192.06327055   -43291.60538564
  entropy T*S    EENTRO =        -0.23596501
  eigenvalues    EBANDS =     -6156.41257008
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.46296859 eV

  energy without entropy =     -946.22700358  energy(sigma->0) =     -946.34498609


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




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


    POTLOK:  cpu time      0.7477: real time      0.7525
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time    150.0175: real time    151.4886
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      6.1947: real time      6.2411
    MIXING:  cpu time      0.0690: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time    157.0395: real time    158.5626

 eigenvalue-minimisations  :  9952
 total energy-change (2. order) : 0.6990005E-02  (-0.1276322E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0421583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.251900      1.564739     -3.964803 electrons x Angstroem
 Tr[quadrupol]     -8427.983630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.470687 eV
 added-field ion interaction         78.338108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22775E-01    rms(broyden)= 0.22774E-01
  rms(prec ) = 0.26077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3514
 10.9366  7.3111  3.2323  3.2323  2.8145  2.8145  1.8387  1.8387  1.5653  1.5653
  1.3339  1.3339  1.5577  1.5577  1.0954  1.0954  0.7407  0.7407  0.8685  0.8685
  0.6015  0.6015  0.6420  0.6420  0.0346  0.0597  0.0707  0.6601  0.6601  0.6903
  0.6387  0.5671  0.5671  0.5336  0.5336  0.2711  0.2711  0.1640  0.1716  0.4156
  0.4156  0.3339  0.2251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       251.36237346
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539714.34893980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.51588376
  PAW double counting   =     43189.50330336   -43289.04064715
  entropy T*S    EENTRO =        -0.21294907
  eigenvalues    EBANDS =     -6147.66589445
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.45597859 eV

  energy without entropy =     -946.24302951  energy(sigma->0) =     -946.34950405


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




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


    POTLOK:  cpu time      0.7448: real time      0.7498
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time    144.5916: real time    146.0680
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      6.2414: real time      6.2935
    MIXING:  cpu time      0.0707: real time      0.0713
    --------------------------------------------
      LOOP:  cpu time    151.6621: real time    153.1963

 eigenvalue-minimisations  :  9344
 total energy-change (2. order) : 0.1577363E-02  (-0.1826493E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0404894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.244116      1.559330     -3.951098 electrons x Angstroem
 Tr[quadrupol]     -8430.191429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.467438 eV
 added-field ion interaction         78.067310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31097E-01    rms(broyden)= 0.31097E-01
  rms(prec ) = 0.33027E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3830
 11.5877  7.4599  3.3801  3.3801  2.7382  2.7382  1.8771  1.8771  1.7898  1.7898
  1.3714  1.3714  1.5409  1.5409  1.1672  1.1672  0.7443  0.7443  0.8786  0.8786
  0.6820  0.6820  0.7842  0.7842  0.5781  0.5781  0.7047  0.6625  0.6625  0.0481
  0.0346  0.0738  0.5840  0.5840  0.5339  0.5339  0.4588  0.3293  0.3293  0.1660
  0.1826  0.2212  0.3323  0.2991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       251.09482442
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539723.62725070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.50333222
  PAW double counting   =     43190.41971710   -43289.95674011
  entropy T*S    EENTRO =        -0.21504751
  eigenvalues    EBANDS =     -6138.10412794
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.45440122 eV

  energy without entropy =     -946.23935372  energy(sigma->0) =     -946.34687747


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




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


    POTLOK:  cpu time      0.7473: real time      0.7534
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time    144.8886: real time    146.4179
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      6.1945: real time      6.2476
    MIXING:  cpu time      0.0701: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    151.9129: real time    153.5020

 eigenvalue-minimisations  :  9472
 total energy-change (2. order) : 0.4907716E-02  (-0.5127416E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0410192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.230956      1.550186     -3.927928 electrons x Angstroem
 Tr[quadrupol]     -8434.281269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.461972 eV
 added-field ion interaction         77.609515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19335E-01    rms(broyden)= 0.19335E-01
  rms(prec ) = 0.21640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2005
  7.7110  3.8562  3.8562  1.9961  1.9961  2.2850  2.2850  1.4146  1.4146  1.5957
  1.3735  1.3735  1.4215  1.1895  1.1895  1.0777  1.0777  0.7118  0.7118  0.9230
  0.0227  0.0348  0.7240  0.7240  0.4973  0.4973  0.0809  0.1666  0.3249  0.3249
  0.2264  0.2802  0.2802  0.4652  0.5211  0.5838  0.6917  0.6917  0.6964  0.7274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.64249531
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539741.48553749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.51293889
  PAW double counting   =     43191.63295968   -43291.17155603
  entropy T*S    EENTRO =        -0.21503920
  eigenvalues    EBANDS =     -6119.79664596
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44949351 eV

  energy without entropy =     -946.23445431  energy(sigma->0) =     -946.34197391


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




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


    POTLOK:  cpu time      0.7433: real time      0.7490
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time    149.3228: real time    150.8180
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      6.2356: real time      6.2805
    MIXING:  cpu time      0.0665: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time    156.3809: real time    157.9279

 eigenvalue-minimisations  :  9736
 total energy-change (2. order) :-0.5215696E-02  (-0.4992126E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0286161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.243834      1.559134     -3.950602 electrons x Angstroem
 Tr[quadrupol]     -8434.598892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.467321 eV
 added-field ion interaction         78.057511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56539E-01    rms(broyden)= 0.56539E-01
  rms(prec ) = 0.67406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2168
  8.6163  3.8161  3.8161  2.0031  2.0031  1.3102  1.3102  2.0772  2.0772  1.9009
  1.9009  1.5368  1.2484  1.2484  1.2021  1.2021  0.9163  0.9163  0.7084  0.7084
  0.9293  0.0214  0.0348  0.5159  0.5159  0.0856  0.6968  0.6968  0.1667  0.2667
  0.2667  0.2330  0.2780  0.3111  0.7343  0.7343  0.6393  0.6393  0.4966  0.4966
  0.6131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       251.08514313
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539740.85563059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.51298719
  PAW double counting   =     43192.50003460   -43292.03889208
  entropy T*S    EENTRO =        -0.23470114
  eigenvalues    EBANDS =     -6120.85454161
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.45470920 eV

  energy without entropy =     -946.22000806  energy(sigma->0) =     -946.33735863


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




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


    POTLOK:  cpu time      0.7486: real time      0.7536
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time    139.9592: real time    141.3113
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      6.2493: real time      6.2935
    MIXING:  cpu time      0.0671: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time    147.0343: real time    148.4366

 eigenvalue-minimisations  :  9024
 total energy-change (2. order) :-0.3353378E-02  (-0.1252900E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0240480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.246009      1.560645     -3.954430 electrons x Angstroem
 Tr[quadrupol]     -8436.284590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.468227 eV
 added-field ion interaction         78.133161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79521E-01    rms(broyden)= 0.79520E-01
  rms(prec ) = 0.95114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2370
  9.0518  3.7713  3.7713  2.2775  2.2775  1.9451  1.9451  1.5112  1.5112  2.1572
  1.6114  1.5176  1.3536  1.3536  1.3222  1.3222  0.8662  0.8662  0.0261  0.0348
  0.7311  0.7311  0.0809  0.4958  0.4958  0.7675  0.7675  0.8082  0.8082  0.1667
  0.2821  0.2821  0.2308  0.2757  0.2993  0.7529  0.6422  0.6422  0.5118  0.5118
  0.5692  0.6098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       251.15988693
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539746.50970824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.51386183
  PAW double counting   =     43194.14534943   -43293.68503848
  entropy T*S    EENTRO =        -0.24080266
  eigenvalues    EBANDS =     -6115.27250270
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.45806258 eV

  energy without entropy =     -946.21725992  energy(sigma->0) =     -946.33766125


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




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


    POTLOK:  cpu time      0.7459: real time      0.7507
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time    148.7324: real time    150.2230
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      6.2426: real time      6.2879
    MIXING:  cpu time      0.0702: real time      0.0709
    --------------------------------------------
      LOOP:  cpu time    155.8046: real time    157.3461

 eigenvalue-minimisations  :  9648
 total energy-change (2. order) : 0.5840308E-02  (-0.1746717E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0291172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.242618      1.558289     -3.948460 electrons x Angstroem
 Tr[quadrupol]     -8439.782665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.466814 eV
 added-field ion interaction         78.015202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53853E-01    rms(broyden)= 0.53853E-01
  rms(prec ) = 0.64579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2697
  9.1954  4.1448  3.4940  3.4940  2.5753  1.9504  1.9504  1.4994  1.4994  1.9280
  1.5192  1.5192  1.4775  1.4775  1.2906  1.2906  0.9361  0.9361  0.9121  0.9121
  0.7116  0.7116  0.0347  0.0240  0.0807  0.4590  0.4590  0.1666  0.2800  0.2800
  0.2310  0.2954  0.2954  0.7580  0.7580  0.6713  0.6713  0.7753  0.7452  0.5003
  0.5003  0.5675  0.6209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       251.04334007
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539757.86419989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.50940402
  PAW double counting   =     43193.99237125   -43293.53359719
  entropy T*S    EENTRO =        -0.23466841
  eigenvalues    EBANDS =     -6103.79576341
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.45222227 eV

  energy without entropy =     -946.21755387  energy(sigma->0) =     -946.33488807


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




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


    POTLOK:  cpu time      0.7443: real time      0.7493
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time    149.8867: real time    151.3195
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      6.2133: real time      6.2585
    MIXING:  cpu time      0.0695: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time    156.9239: real time    158.4076

 eigenvalue-minimisations  :  9856
 total energy-change (2. order) : 0.3192195E-02  (-0.2511296E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0279377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.234340      1.552537     -3.933885 electrons x Angstroem
 Tr[quadrupol]     -8444.888436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.463374 eV
 added-field ion interaction         77.727219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47069E-01    rms(broyden)= 0.47069E-01
  rms(prec ) = 0.59991E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3191
  9.8183  5.6342  3.6759  3.6759  2.4496  1.9767  1.9767  2.0729  1.3632  1.3632
  1.5740  1.5740  1.3772  1.3772  1.2394  1.2394  1.0008  1.0008  1.0555  1.0555
  1.0282  0.7036  0.7036  0.0240  0.0347  0.0819  0.7191  0.7191  0.4634  0.4634
  0.1671  0.2851  0.2851  0.2153  0.2695  0.3105  0.7491  0.7491  0.6515  0.6515
  0.5612  0.5612  0.6019  0.5422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.75879766
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539777.08987819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.51384780
  PAW double counting   =     43193.85960732   -43293.40166015
  entropy T*S    EENTRO =        -0.23828074
  eigenvalues    EBANDS =     -6084.28235506
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44903008 eV

  energy without entropy =     -946.21074933  energy(sigma->0) =     -946.32988970


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




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


    POTLOK:  cpu time      0.7442: real time      0.7495
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    145.6957: real time    147.1286
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      6.2322: real time      6.2776
    MIXING:  cpu time      0.0703: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time    152.7491: real time    154.2333

 eigenvalue-minimisations  :  9400
 total energy-change (2. order) : 0.2122004E-02  (-0.1441697E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0286411 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.229247      1.548998     -3.924919 electrons x Angstroem
 Tr[quadrupol]     -8449.577052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.461264 eV
 added-field ion interaction         77.550059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46151E-01    rms(broyden)= 0.46151E-01
  rms(prec ) = 0.58148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2705
  7.8863  4.7789  3.7479  2.5540  2.5540  2.0341  2.0341  1.6316  1.6316  1.2675
  1.2675  1.4413  1.4413  1.2902  1.2902  1.1889  1.1889  0.9679  0.9679  0.7146
  0.7146  0.0081  0.0891  0.0891  0.8442  0.8442  0.1669  0.1811  0.2358  0.2749
  0.3760  0.3760  0.5354  0.5354  0.7230  0.6275  0.6275  0.5941  0.5490  0.5490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.58374660
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539792.99343210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.51452957
  PAW double counting   =     43192.59298362   -43292.13441608
  entropy T*S    EENTRO =        -0.23680974
  eigenvalues    EBANDS =     -6068.20440125
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44690807 eV

  energy without entropy =     -946.21009833  energy(sigma->0) =     -946.32850320


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




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


    POTLOK:  cpu time      0.7443: real time      0.7505
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    148.4442: real time    149.8811
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      6.2410: real time      6.2852
    MIXING:  cpu time      0.0655: real time      0.0662
    --------------------------------------------
      LOOP:  cpu time    155.5041: real time    156.9921

 eigenvalue-minimisations  :  9760
 total energy-change (2. order) :-0.1072820E-02  (-0.2430939E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0374849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.249097      1.562791     -3.959866 electrons x Angstroem
 Tr[quadrupol]     -8448.100723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.469515 eV
 added-field ion interaction         78.240568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16987E-01    rms(broyden)= 0.16987E-01
  rms(prec ) = 0.18376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3465
 10.1292  6.3163  3.5654  2.5269  2.5269  1.7715  1.7715  2.0182  2.0182  1.5390
  1.2418  1.2418  1.3324  1.3324  1.1985  1.1985  1.1392  0.9402  0.9402  0.7054
  0.7054  0.0072  0.0926  0.0926  0.1763  0.1763  0.1675  0.2682  0.3279  0.3279
  0.6382  0.6382  0.5590  0.5590  0.8341  0.8341  0.7891  0.7891  0.5452  0.5452
  0.6800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       251.26600527
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539782.57578557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.54395379
  PAW double counting   =     43193.99069717   -43293.53676868
  entropy T*S    EENTRO =        -0.21899312
  eigenvalues    EBANDS =     -6079.34798105
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44798089 eV

  energy without entropy =     -946.22898777  energy(sigma->0) =     -946.33848433


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




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


    POTLOK:  cpu time      0.7379: real time      0.7431
    SETDIJ:  cpu time      0.0099: real time      0.0100
     EDDAV:  cpu time    136.9283: real time    138.2845
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      6.2367: real time      6.2815
    MIXING:  cpu time      0.0668: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time    143.9836: real time    145.3908

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) : 0.2070803E-02  (-0.5827349E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0340101 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.240670      1.556935     -3.945030 electrons x Angstroem
 Tr[quadrupol]     -8452.842724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.466004 eV
 added-field ion interaction         77.947425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25171E-01    rms(broyden)= 0.25171E-01
  rms(prec ) = 0.29416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3689
 10.8639  6.6280  3.7854  2.3986  2.3986  2.1242  2.1242  1.7290  1.7290  1.5815
  1.5815  1.3700  1.3050  1.3050  1.0789  1.0789  1.2703  0.0129  0.9766  0.9766
  0.7129  0.7129  0.9303  0.9303  0.0883  0.0883  0.1676  0.1676  0.2428  0.2763
  0.2763  0.4252  0.4252  0.8046  0.8046  0.6109  0.6109  0.7460  0.4787  0.4787
  0.5987  0.5987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.97637426
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539800.10221128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.54340674
  PAW double counting   =     43193.87834195   -43293.42356544
  entropy T*S    EENTRO =        -0.22497202
  eigenvalues    EBANDS =     -6061.52417561
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44591009 eV

  energy without entropy =     -946.22093807  energy(sigma->0) =     -946.33342408


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




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


    POTLOK:  cpu time      0.7405: real time      0.7459
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    143.9751: real time    145.3869
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      6.2444: real time      6.2883
    MIXING:  cpu time      0.0695: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time    151.0393: real time    152.5014

 eigenvalue-minimisations  :  9352
 total energy-change (2. order) : 0.1758382E-02  (-0.4118337E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0356814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.236323      1.553915     -3.937376 electrons x Angstroem
 Tr[quadrupol]     -8455.802033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.464197 eV
 added-field ion interaction         77.796196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14032E-01    rms(broyden)= 0.14032E-01
  rms(prec ) = 0.17383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4225
 12.7919  6.7483  3.7849  2.3299  2.3299  2.1668  2.1668  1.7845  1.7845  1.6797
  1.6797  1.5920  1.3397  1.3397  1.1152  1.1152  1.2379  0.9696  0.9696  0.9869
  0.9869  0.7353  0.7353  0.0085  0.0937  0.0937  0.1680  0.1680  0.1703  0.8364
  0.8364  0.2677  0.3523  0.3523  0.5165  0.5165  0.7568  0.7568  0.6120  0.6120
  0.5503  0.5503  0.5766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.82695184
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539809.90913563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.54320668
  PAW double counting   =     43193.40610870   -43292.95023957
  entropy T*S    EENTRO =        -0.22393220
  eigenvalues    EBANDS =     -6051.56800282
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44415171 eV

  energy without entropy =     -946.22021950  energy(sigma->0) =     -946.33218560


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




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


    POTLOK:  cpu time      0.7362: real time      0.7415
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time    137.5744: real time    138.9384
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      6.2402: real time      6.2853
    MIXING:  cpu time      0.0728: real time      0.0733
    --------------------------------------------
      LOOP:  cpu time    144.6350: real time    146.0501

 eigenvalue-minimisations  :  8744
 total energy-change (2. order) : 0.7013541E-03  (-0.8117688E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0335456 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.235751      1.553518     -3.936370 electrons x Angstroem
 Tr[quadrupol]     -8461.242771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.463960 eV
 added-field ion interaction         77.776316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15735E-01    rms(broyden)= 0.15735E-01
  rms(prec ) = 0.21311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
 13.9032  6.8133  3.7103  2.3695  2.3695  2.2568  2.2568  1.8999  1.8999  1.7494
  1.7494  1.4183  1.4183  1.1842  1.1842  1.3489  1.3489  1.0874  1.0874  0.9628
  0.9628  0.6916  0.6916  0.0022  0.8590  0.8590  0.0947  0.0947  0.7467  0.7467
  0.6685  0.6685  0.5523  0.5523  0.5504  0.5504  0.5891  0.5256  0.3637  0.3637
  0.2661  0.1733  0.1733  0.1685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.80730855
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539826.25644421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.55892507
  PAW double counting   =     43193.58432592   -43293.12784820
  entropy T*S    EENTRO =        -0.22731574
  eigenvalues    EBANDS =     -6035.21329305
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44345035 eV

  energy without entropy =     -946.21613462  energy(sigma->0) =     -946.32979248


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




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


    POTLOK:  cpu time      0.7357: real time      0.7405
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time    146.6996: real time    148.1114
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      6.2376: real time      6.2915
    MIXING:  cpu time      0.0686: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time    153.7526: real time    155.2241

 eigenvalue-minimisations  :  9608
 total energy-change (2. order) : 0.4855329E-03  (-0.8992116E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0356424 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.235407      1.553278     -3.935763 electrons x Angstroem
 Tr[quadrupol]     -8465.270470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.463817 eV
 added-field ion interaction         77.764331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12905E-01    rms(broyden)= 0.12905E-01
  rms(prec ) = 0.15408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
 13.2373  5.8648  3.7056  2.4358  2.4358  2.1030  2.0253  1.6103  1.6103  1.2822
  1.2822  1.5010  1.5010  1.3367  1.3367  1.2748  1.1195  1.1195  0.0084  0.7845
  0.7845  0.8762  0.8762  0.5530  0.5530  0.1042  0.2131  0.2131  0.1370  0.1661
  0.2126  0.3832  0.3832  0.7681  0.7681  0.5207  0.6426  0.6426  0.7127  0.7127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.79546626
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539836.71946166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.55750623
  PAW double counting   =     43193.48680770   -43293.02913164
  entropy T*S    EENTRO =        -0.22518515
  eigenvalues    EBANDS =     -6024.73985787
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44296482 eV

  energy without entropy =     -946.21777967  energy(sigma->0) =     -946.33037225


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




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


    POTLOK:  cpu time      0.7390: real time      0.7438
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    138.1849: real time    139.5951
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      6.2348: real time      6.2874
    MIXING:  cpu time      0.0666: real time      0.0674
    --------------------------------------------
      LOOP:  cpu time    145.2350: real time    146.7036

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) :-0.4429553E-03  (-0.3759337E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0349227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.238114      1.555159     -3.940529 electrons x Angstroem
 Tr[quadrupol]     -8467.077553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.464941 eV
 added-field ion interaction         77.858501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12687E-01    rms(broyden)= 0.12687E-01
  rms(prec ) = 0.16146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5019
 14.2274  5.7209  4.0059  4.0059  2.4139  2.0181  1.9315  1.6018  1.6018  1.3580
  1.3580  1.5432  1.5432  1.4049  1.2376  1.2376  1.1372  1.1372  0.0094  0.0992
  0.1991  0.1991  0.1582  0.1691  0.1901  0.7644  0.7644  1.0105  0.8775  0.8775
  0.4015  0.4015  0.5800  0.5800  0.5189  0.7440  0.7440  0.6579  0.6579  0.7994
  0.6882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.88851231
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539839.88719487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.55709639
  PAW double counting   =     43193.66610901   -43293.20829190
  entropy T*S    EENTRO =        -0.22582962
  eigenvalues    EBANDS =     -6021.66470039
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44340777 eV

  energy without entropy =     -946.21757816  energy(sigma->0) =     -946.33049297


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




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


    POTLOK:  cpu time      0.7290: real time      0.7339
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time    143.7399: real time    145.1885
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      6.2399: real time      6.2860
    MIXING:  cpu time      0.0683: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    150.7882: real time    152.2885

 eigenvalue-minimisations  :  9376
 total energy-change (2. order) :-0.2002862E-03  (-0.1812232E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0329492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237224      1.554541     -3.938963 electrons x Angstroem
 Tr[quadrupol]     -8471.359569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.464571 eV
 added-field ion interaction         77.827548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16424E-01    rms(broyden)= 0.16424E-01
  rms(prec ) = 0.22455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5336
 15.0410  6.1470  4.4340  4.0241  2.2961  1.9612  1.9272  1.6513  1.6513  1.3499
  1.3499  1.6399  1.6399  1.5340  1.3447  1.3447  0.0098  1.0900  1.0900  0.9884
  0.9884  0.1118  0.1535  0.1535  0.1659  0.2122  0.2122  0.7479  0.7479  0.8480
  0.8480  0.4193  0.4193  0.7979  0.7979  0.5948  0.5948  0.6048  0.6048  0.5454
  0.6635  0.6635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.85792916
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539850.42439073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.55983323
  PAW double counting   =     43193.16860863   -43292.70952515
  entropy T*S    EENTRO =        -0.22905640
  eigenvalues    EBANDS =     -6011.09789809
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44360806 eV

  energy without entropy =     -946.21455166  energy(sigma->0) =     -946.32907986


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




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


    POTLOK:  cpu time      0.7274: real time      0.7326
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time    146.3195: real time    147.8003
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      6.2247: real time      6.2697
    MIXING:  cpu time      0.0701: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    153.3530: real time    154.8847

 eigenvalue-minimisations  :  9464
 total energy-change (2. order) : 0.1226844E-03  (-0.2412956E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0338323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237137      1.554480     -3.938810 electrons x Angstroem
 Tr[quadrupol]     -8473.042716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.464535 eV
 added-field ion interaction         77.824524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13612E-01    rms(broyden)= 0.13612E-01
  rms(prec ) = 0.18687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5853
 16.2727  6.1035  5.1690  4.1275  2.2483  2.2483  1.9670  1.8936  1.6296  1.6296
  1.3460  1.3460  1.6330  1.6330  1.4424  1.4424  0.0111  1.0198  1.0198  1.0854
  1.0854  0.1150  0.1397  0.2035  0.2035  0.1677  0.1823  0.8143  0.8143  0.3838
  0.3838  0.6427  0.6427  0.7985  0.7985  0.8476  0.8476  0.5233  0.5774  0.5774
  0.7260  0.7260  0.6980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.85494137
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539853.23236157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.56087038
  PAW double counting   =     43192.56295025   -43292.10384203
  entropy T*S    EENTRO =        -0.22686161
  eigenvalues    EBANDS =     -6008.29007346
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44348538 eV

  energy without entropy =     -946.21662377  energy(sigma->0) =     -946.33005457


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




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


    POTLOK:  cpu time      0.7313: real time      0.7363
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    145.8414: real time    147.3218
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      6.2316: real time      6.2774
    MIXING:  cpu time      0.0719: real time      0.0725
    --------------------------------------------
      LOOP:  cpu time    152.8877: real time    154.4196

 eigenvalue-minimisations  :  9640
 total energy-change (2. order) : 0.2607047E-03  (-0.2927058E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0382268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.234974      1.552978     -3.935002 electrons x Angstroem
 Tr[quadrupol]     -8475.342504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.463638 eV
 added-field ion interaction         77.749295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51276E-02    rms(broyden)= 0.51275E-02
  rms(prec ) = 0.53509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6344
 17.9061  6.9066  5.1784  3.9962  2.7149  2.1071  2.1071  1.9943  1.6394  1.6394
  1.4912  1.4912  1.3333  1.3333  1.2877  1.2877  1.3389  1.3389  0.0143  1.1270
  1.1270  0.1181  0.1404  0.2069  0.2069  0.1669  0.1683  0.8592  0.8592  0.6189
  0.6189  0.3986  0.3986  0.8801  0.8801  0.8972  0.6499  0.6499  0.5262  0.5927
  0.5927  0.7422  0.6917  0.6917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.78061040
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539856.10816864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.56115047
  PAW double counting   =     43192.33811791   -43291.88024294
  entropy T*S    EENTRO =        -0.21900575
  eigenvalues    EBANDS =     -6005.34657742
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44322467 eV

  energy without entropy =     -946.22421892  energy(sigma->0) =     -946.33372180


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




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


    POTLOK:  cpu time      1.7695: real time      1.7819
    SETDIJ:  cpu time      0.0069: real time      0.0071
     EDDAV:  cpu time    146.5854: real time    148.0523
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      6.2433: real time      6.2963
    MIXING:  cpu time      0.0696: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time    154.6785: real time    156.2117

 eigenvalue-minimisations  :  9576
 total energy-change (2. order) : 0.3409924E-03  (-0.5116420E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0386589 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.230460      1.549841     -3.927054 electrons x Angstroem
 Tr[quadrupol]     -8476.570885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.461766 eV
 added-field ion interaction         77.592256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49364E-02    rms(broyden)= 0.49363E-02
  rms(prec ) = 0.53617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3926
  7.8064  5.5715  4.1704  3.7916  2.2269  2.2269  1.7356  1.7356  1.7211  1.6618
  1.6618  0.0060  0.1111  0.1408  0.1408  1.2956  1.2956  1.3131  1.3131  0.9631
  0.9631  0.2445  1.0810  1.0810  0.3469  0.8530  0.8530  1.0151  1.0151  0.4362
  0.5879  0.5879  0.8777  0.8507  0.6230  0.6230  0.6994  0.6994  0.6883  0.6883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.62544195
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539858.99682581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.56267131
  PAW double counting   =     43192.50335473   -43292.04585628
  entropy T*S    EENTRO =        -0.21787185
  eigenvalues    EBANDS =     -6002.30468904
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44288368 eV

  energy without entropy =     -946.22501183  energy(sigma->0) =     -946.33394775


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




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


    POTLOK:  cpu time      0.7208: real time      0.7255
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    135.0931: real time    136.4233
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      6.2043: real time      6.2514
    MIXING:  cpu time      0.0565: real time      0.0569
    --------------------------------------------
      LOOP:  cpu time    142.0839: real time    143.4664

 eigenvalue-minimisations  :  8696
 total energy-change (2. order) : 0.2630915E-03  (-0.8556648E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0417413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.224659      1.545810     -3.916841 electrons x Angstroem
 Tr[quadrupol]     -8477.050453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.459368 eV
 added-field ion interaction         77.390454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12269E-01    rms(broyden)= 0.12269E-01
  rms(prec ) = 0.16247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4266
  8.1633  6.5080  4.4635  3.7392  2.2330  2.2330  1.7540  1.7540  1.7222  1.6587
  1.4950  1.4391  1.4391  1.2704  1.2704  1.0200  1.0200  0.0093  0.1097  0.1359
  0.1359  1.2278  0.2446  1.0308  1.0308  1.1066  0.8555  0.8555  0.3538  0.9775
  0.4422  0.5933  0.5933  0.7044  0.7044  0.6423  0.6423  0.6266  0.7412  0.7412
  0.8025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.42603888
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539859.64851184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.56239971
  PAW double counting   =     43192.37867222   -43291.92167689
  entropy T*S    EENTRO =        -0.21292680
  eigenvalues    EBANDS =     -6001.45750717
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44262059 eV

  energy without entropy =     -946.22969378  energy(sigma->0) =     -946.33615719


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




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


    POTLOK:  cpu time      0.7190: real time      0.7240
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    131.4820: real time    132.8264
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      6.2306: real time      6.2773
    MIXING:  cpu time      0.0678: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time    138.5136: real time    139.9104

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) : 0.5504735E-03  (-0.3159757E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0412926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.219037      1.541904     -3.906942 electrons x Angstroem
 Tr[quadrupol]     -8478.221771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.457049 eV
 added-field ion interaction         77.194876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10692E-01    rms(broyden)= 0.10692E-01
  rms(prec ) = 0.14318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4566
  8.6897  6.7238  4.5012  4.2332  2.2944  2.1212  1.7678  1.7678  1.8212  1.8212
  1.7491  1.5215  1.3452  1.3452  0.0099  1.0061  1.0061  0.1122  0.1415  0.1415
  1.2749  1.2749  0.2361  0.9639  0.9639  0.3449  0.9123  0.9123  0.9455  0.9455
  0.9958  0.4416  0.6068  0.6068  0.7112  0.7112  0.6397  0.6397  0.7081  0.7081
  0.7467  0.7671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.23277967
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539863.02645286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.56645140
  PAW double counting   =     43192.74279569   -43292.28597797
  entropy T*S    EENTRO =        -0.21338667
  eigenvalues    EBANDS =     -5997.88917068
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44207011 eV

  energy without entropy =     -946.22868344  energy(sigma->0) =     -946.33537678


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




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


    POTLOK:  cpu time      0.7196: real time      0.7244
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    140.1475: real time    141.5653
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      6.2262: real time      6.2874
    MIXING:  cpu time      0.0706: real time      0.0713
    --------------------------------------------
      LOOP:  cpu time    147.1763: real time    148.6608

 eigenvalue-minimisations  :  9000
 total energy-change (2. order) : 0.7458883E-03  (-0.3154679E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0413742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.211064      1.536364     -3.892904 electrons x Angstroem
 Tr[quadrupol]     -8479.198322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.453770 eV
 added-field ion interaction         76.917503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10714E-01    rms(broyden)= 0.10714E-01
  rms(prec ) = 0.14425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4731
  8.7471  7.5422  4.4169  4.4169  2.5283  2.1051  2.1051  1.7772  1.7772  1.6657
  1.6230  1.6230  0.0119  1.3234  1.3234  1.0031  1.0031  0.1121  0.1427  0.1427
  1.3558  0.2270  1.0467  1.0467  0.3501  1.1437  1.0413  1.0413  1.0162  0.4395
  0.6644  0.6644  0.6895  0.6895  0.8207  0.8207  0.7315  0.7315  0.8243  0.6239
  0.6239  0.6799  0.6799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.95868564
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539866.30535952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.56826543
  PAW double counting   =     43193.08522905   -43292.62853894
  entropy T*S    EENTRO =        -0.21317879
  eigenvalues    EBANDS =     -5994.33731840
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44132423 eV

  energy without entropy =     -946.22814544  energy(sigma->0) =     -946.33473483


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




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


    POTLOK:  cpu time      0.7154: real time      0.7242
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    130.2140: real time    131.5972
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      6.2239: real time      6.2701
    MIXING:  cpu time      0.0699: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    137.2372: real time    138.6763

 eigenvalue-minimisations  :  8120
 total energy-change (2. order) : 0.4152812E-03  (-0.1589750E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0411789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.206805      1.533404     -3.885406 electrons x Angstroem
 Tr[quadrupol]     -8479.482340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.452024 eV
 added-field ion interaction         76.769359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10082E-01    rms(broyden)= 0.10082E-01
  rms(prec ) = 0.13629E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5031
  9.4110  7.9598  4.4774  4.4774  2.6385  1.9440  1.9440  1.9409  1.9409  1.7248
  1.7248  1.6909  1.6909  0.0018  1.0528  1.0528  0.1129  0.1441  0.1441  1.1799
  1.1799  0.2211  1.1982  1.1982  0.3407  0.9588  0.9588  1.0518  1.0518  0.4278
  0.8087  0.8087  0.9057  0.9057  0.6304  0.6304  0.7398  0.7398  0.6341  0.6341
  0.6154  0.7249  0.7249  0.7910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.81228759
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539867.25106092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.56948605
  PAW double counting   =     43193.08612895   -43292.62943968
  entropy T*S    EENTRO =        -0.21334976
  eigenvalues    EBANDS =     -5993.24585247
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44090894 eV

  energy without entropy =     -946.22755919  energy(sigma->0) =     -946.33423407


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




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


    POTLOK:  cpu time      0.7209: real time      0.7260
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time    109.3821: real time    110.4506
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.2123: real time      6.2933
    MIXING:  cpu time      0.0701: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    116.3944: real time    117.5498

 eigenvalue-minimisations  :  6404
 total energy-change (2. order) : 0.6213688E-03  (-0.8651723E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0406245 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.200875      1.529284     -3.874966 electrons x Angstroem
 Tr[quadrupol]     -8479.941264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.449598 eV
 added-field ion interaction         76.563067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82252E-02    rms(broyden)= 0.82252E-02
  rms(prec ) = 0.11162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5133
  8.5780  6.8445  4.5674  3.8571  2.2747  2.2747  2.1342  1.8397  1.8397  1.6887
  1.6887  1.5521  1.4791  1.4791  1.3189  1.3189  0.0040  0.1042  0.1589  0.1589
  1.0343  1.0343  0.2521  1.0194  1.0194  1.0268  1.0268  0.4005  0.5750  0.5750
  0.9216  0.6774  0.6774  0.8131  0.8131  0.7784  0.7784  0.5797  0.6841  0.6841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.60842197
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539868.76492735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57005321
  PAW double counting   =     43192.89178470   -43292.43473620
  entropy T*S    EENTRO =        -0.21430091
  eigenvalues    EBANDS =     -5991.52747429
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.44028758 eV

  energy without entropy =     -946.22598667  energy(sigma->0) =     -946.33313712


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




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


    POTLOK:  cpu time      0.7235: real time      0.7284
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    130.9992: real time    132.3326
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      6.2357: real time      6.2825
    MIXING:  cpu time      0.0665: real time      0.0672
    --------------------------------------------
      LOOP:  cpu time    138.0394: real time    139.4255

 eigenvalue-minimisations  :  8156
 total energy-change (2. order) : 0.6997212E-03  (-0.1207714E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0405042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.193408      1.524095     -3.861818 electrons x Angstroem
 Tr[quadrupol]     -8480.457577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.446552 eV
 added-field ion interaction         76.303286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74117E-02    rms(broyden)= 0.74117E-02
  rms(prec ) = 0.10142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5409
  9.7152  6.8393  4.8194  3.8409  2.3676  2.3676  2.0567  1.8745  1.8745  1.6571
  1.6571  1.5800  1.5800  1.5433  0.0036  1.2658  1.2658  0.1046  0.1592  0.1592
  1.0413  1.0413  0.2379  1.0266  1.0266  1.0929  1.0495  1.0495  0.3958  0.7458
  0.7458  0.5973  0.5973  0.5887  0.6643  0.6643  0.7632  0.7632  0.8191  0.8191
  0.7152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.35168621
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.09785035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57038744
  PAW double counting   =     43192.88790887   -43292.43073452
  entropy T*S    EENTRO =        -0.21458351
  eigenvalues    EBANDS =     -5989.93729328
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43958786 eV

  energy without entropy =     -946.22500435  energy(sigma->0) =     -946.33229610


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7270
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    121.0416: real time    122.2042
       DOS:  cpu time      0.0141: real time      0.0142
    CHARGE:  cpu time      6.2242: real time      6.2766
    MIXING:  cpu time      0.0596: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time    128.0700: real time    129.2910

 eigenvalue-minimisations  :  7428
 total energy-change (2. order) : 0.6566066E-03  (-0.1683970E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0401594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.186280      1.519142     -3.849268 electrons x Angstroem
 Tr[quadrupol]     -8481.048916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.443654 eV
 added-field ion interaction         76.055319 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65976E-02    rms(broyden)= 0.65976E-02
  rms(prec ) = 0.88893E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5947
 11.2797  6.8752  5.2734  3.8521  2.5853  2.3206  2.3206  1.9859  1.7681  1.6313
  1.6313  1.5966  1.5966  1.5581  1.5581  0.0148  0.1066  0.1536  0.1536  1.2242
  1.2242  1.0163  1.0163  0.2363  1.0436  1.0436  0.3860  0.9712  0.9712  0.9673
  0.9673  0.5990  0.5990  0.5825  0.6630  0.6630  0.7667  0.7667  0.8296  0.7052
  0.7364  0.7364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.10661680
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.35607996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57103472
  PAW double counting   =     43192.90253489   -43292.44543746
  entropy T*S    EENTRO =        -0.21520698
  eigenvalues    EBANDS =     -5988.43328455
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43893125 eV

  energy without entropy =     -946.22372427  energy(sigma->0) =     -946.33132776


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.7278: real time      0.7333
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    124.1310: real time    125.3748
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      6.2388: real time      6.2838
    MIXING:  cpu time      0.0702: real time      0.0712
    --------------------------------------------
      LOOP:  cpu time    131.1842: real time    132.4795

 eigenvalue-minimisations  :  7492
 total energy-change (2. order) : 0.1101797E-02  (-0.1669792E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0398492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.174229      1.510768     -3.828050 electrons x Angstroem
 Tr[quadrupol]     -8481.878684

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.438777 eV
 added-field ion interaction         75.636093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52001E-02    rms(broyden)= 0.52001E-02
  rms(prec ) = 0.70223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6859
 13.7503  7.5809  5.7514  3.9000  3.2210  2.1783  2.1783  2.0462  1.7662  1.7662
  1.7635  1.6730  1.6730  1.5487  1.5487  0.0148  0.1091  0.1613  0.1613  0.2414
  1.2677  1.2677  1.0682  1.0682  0.9485  0.9485  1.0525  1.0525  0.4005  0.5854
  0.5854  0.9104  0.9104  0.8874  0.8874  0.5843  0.7461  0.7461  0.6948  0.6948
  0.7049  0.7237  0.7237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.69226856
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539872.61493757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57102003
  PAW double counting   =     43192.84378039   -43292.38671588
  entropy T*S    EENTRO =        -0.21579437
  eigenvalues    EBANDS =     -5986.75834190
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43782945 eV

  energy without entropy =     -946.22203508  energy(sigma->0) =     -946.32993227


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.7319: real time      0.7371
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time    136.4041: real time    137.7367
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      6.2253: real time      6.2710
    MIXING:  cpu time      0.0705: real time      0.0711
    --------------------------------------------
      LOOP:  cpu time    143.4455: real time    144.8296

 eigenvalue-minimisations  :  8728
 total energy-change (2. order) : 0.9162482E-03  (-0.3260800E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0388474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.163802      1.503523     -3.809692 electrons x Angstroem
 Tr[quadrupol]     -8482.935953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.434579 eV
 added-field ion interaction         75.273365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18270E-02    rms(broyden)= 0.18270E-02
  rms(prec ) = 0.25138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7395
 14.9084  7.5834  6.0761  4.9458  3.2745  2.1736  2.1736  2.0063  1.9474  1.9474
  1.6390  1.6390  1.6883  1.6047  1.6047  0.0204  1.4346  0.1165  0.1477  0.1477
  0.2229  1.0824  1.0824  1.0221  1.0221  1.0748  1.0748  1.1064  1.1064  0.3884
  0.8990  0.8990  0.5895  0.5895  0.9469  0.5968  0.6507  0.6507  0.7638  0.7638
  0.7406  0.7406  0.7058  0.7401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.33373907
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539874.17948844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57238496
  PAW double counting   =     43193.09568890   -43292.63901280
  entropy T*S    EENTRO =        -0.21750149
  eigenvalues    EBANDS =     -5984.83361470
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43691320 eV

  energy without entropy =     -946.21941171  energy(sigma->0) =     -946.32816246


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.7394: real time      0.7449
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time    140.2581: real time    141.7373
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      6.2508: real time      6.2969
    MIXING:  cpu time      0.0693: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time    147.3284: real time    148.8599

 eigenvalue-minimisations  :  8900
 total energy-change (2. order) : 0.2856960E-03  (-0.2671036E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0383935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.159391      1.500459     -3.801927 electrons x Angstroem
 Tr[quadrupol]     -8483.425568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.432809 eV
 added-field ion interaction         75.119943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91150E-03    rms(broyden)= 0.91149E-03
  rms(prec ) = 0.10520E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8126
 15.2036  7.4772  7.4772  3.8512  2.6104  2.0199  2.0199  1.9658  1.7710  1.7710
  1.7141  1.7141  1.6459  1.5989  0.0090  1.3510  1.3510  1.0896  1.0896  0.1301
  0.1682  0.1682  0.1995  1.2375  1.2375  1.0007  1.0007  0.8788  0.8788  0.9641
  0.7219  0.7219  0.5624  0.6103  0.6103  0.7976  0.7976  0.7058  0.7058  0.6769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.18208658
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539873.51283654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57333832
  PAW double counting   =     43193.35297060   -43292.89651337
  entropy T*S    EENTRO =        -0.21837260
  eigenvalues    EBANDS =     -5985.34819179
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43662751 eV

  energy without entropy =     -946.21825491  energy(sigma->0) =     -946.32744121


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.7379: real time      0.7430
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    123.2248: real time    124.4324
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      6.2326: real time      6.2870
    MIXING:  cpu time      0.0672: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time    130.2733: real time    131.5413

 eigenvalue-minimisations  :  7568
 total energy-change (2. order) : 0.7297227E-04  (-0.1217353E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0383740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.157921      1.499437     -3.799338 electrons x Angstroem
 Tr[quadrupol]     -8483.587753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.432220 eV
 added-field ion interaction         75.068791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44097E-03    rms(broyden)= 0.44096E-03
  rms(prec ) = 0.60399E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8858
 17.4051  8.4258  7.4755  3.8878  2.6976  2.1239  2.1239  1.9902  1.7999  1.7813
  1.7813  1.6863  1.6863  1.5797  1.4372  1.4372  0.0081  1.0869  1.0869  1.2906
  1.2906  0.1340  0.1686  0.1686  0.1938  1.0127  1.0127  0.9141  0.9141  0.9099
  0.9099  0.7734  0.7734  0.7698  0.7698  0.6808  0.6808  0.6090  0.6090  0.5606
  0.6716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.13152371
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539872.71633348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57359018
  PAW double counting   =     43193.63878136   -43293.18237270
  entropy T*S    EENTRO =        -0.21844527
  eigenvalues    EBANDS =     -5986.09418963
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43655454 eV

  energy without entropy =     -946.21810926  energy(sigma->0) =     -946.32733190


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.7431: real time      0.7488
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    107.0928: real time    108.3051
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      6.2413: real time      6.2960
    MIXING:  cpu time      0.0669: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time    114.1567: real time    115.4301

 eigenvalue-minimisations  :  6152
 total energy-change (2. order) :-0.3831065E-04  (-0.4825222E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.157844      1.499384     -3.799203 electrons x Angstroem
 Tr[quadrupol]     -8483.748358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.432189 eV
 added-field ion interaction         75.066124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35013E-03    rms(broyden)= 0.35013E-03
  rms(prec ) = 0.48558E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9774
 20.8054  8.7059  7.4981  3.9048  2.9783  2.3314  1.9781  1.9781  1.9824  1.7995
  1.7995  1.6920  1.6501  1.6501  1.4912  1.4912  1.3590  1.3590  0.0126  1.0808
  1.0808  1.2489  0.1361  0.1691  0.1691  0.2001  1.0317  1.0317  0.8771  0.8771
  0.9328  0.7518  0.7518  0.5926  0.5926  0.5882  0.6990  0.6990  0.7933  0.7933
  0.8137  0.6727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.12888734
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539872.40312466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57430308
  PAW double counting   =     43193.76679836   -43293.31045661
  entropy T*S    EENTRO =        -0.21833704
  eigenvalues    EBANDS =     -5986.40555461
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43659285 eV

  energy without entropy =     -946.21825581  energy(sigma->0) =     -946.32742433


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.7291: real time      0.7395
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    107.5804: real time    108.7336
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time      6.2236: real time      6.2683
    MIXING:  cpu time      0.0608: real time      0.0614
    --------------------------------------------
      LOOP:  cpu time    114.6093: real time    115.8182

 eigenvalue-minimisations  :  6140
 total energy-change (2. order) : 0.1406146E-04  (-0.2954245E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.157644      1.499244     -3.798850 electrons x Angstroem
 Tr[quadrupol]     -8483.864979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.432109 eV
 added-field ion interaction         75.059150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36073E-03    rms(broyden)= 0.36073E-03
  rms(prec ) = 0.48272E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0211
 22.7919  8.9180  7.4969  3.9725  3.1259  2.8017  1.9597  1.9597  1.9866  1.7071
  1.7071  1.7524  1.7172  1.7172  0.0092  1.4489  1.4489  1.1250  1.1250  1.3305
  1.3305  0.1361  0.1725  0.1725  0.1905  1.3295  1.0129  1.0129  0.8948  0.8948
  0.9421  0.9421  0.7623  0.7623  0.5313  0.6080  0.6080  0.6708  0.6708  0.8969
  0.7950  0.7950  0.6764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.12199354
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539872.08774722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57437767
  PAW double counting   =     43193.75216236   -43293.29577272
  entropy T*S    EENTRO =        -0.21828790
  eigenvalues    EBANDS =     -5986.71419581
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43657878 eV

  energy without entropy =     -946.21829088  energy(sigma->0) =     -946.32743483


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.7387: real time      0.7438
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time    105.7955: real time    106.8555
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      6.2362: real time      6.2898
    MIXING:  cpu time      0.0704: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time    112.8496: real time    113.9688

 eigenvalue-minimisations  :  6040
 total energy-change (2. order) : 0.6348104E-04  (-0.1620928E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0385487 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.157052      1.498833     -3.797808 electrons x Angstroem
 Tr[quadrupol]     -8483.905618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431872 eV
 added-field ion interaction         75.038556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42340E-03    rms(broyden)= 0.42340E-03
  rms(prec ) = 0.55875E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0451
 23.2124  9.0733  7.6445  3.9389  3.9389  2.5781  1.9957  1.9957  1.8851  1.8851
  1.9144  0.0143  1.8243  1.6991  1.6991  1.4931  1.4931  0.1381  0.1702  0.1702
  0.1905  1.5090  1.3536  1.3536  1.0997  1.0997  1.0239  1.0239  1.0717  1.0717
  0.8891  0.8891  0.9414  0.7654  0.7654  0.7953  0.7953  0.6694  0.6694  0.6084
  0.6084  0.7597  0.6045  0.6610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.10163718
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.88303410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57476375
  PAW double counting   =     43193.73571720   -43293.27935022
  entropy T*S    EENTRO =        -0.21818974
  eigenvalues    EBANDS =     -5986.89895067
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43651530 eV

  energy without entropy =     -946.21832557  energy(sigma->0) =     -946.32742044


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.7439: real time      0.7488
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     99.8913: real time    100.9388
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      6.2256: real time      6.2708
    MIXING:  cpu time      0.0697: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time    106.9394: real time    108.0376

 eigenvalue-minimisations  :  5532
 total energy-change (2. order) : 0.1491392E-03  (-0.2516951E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0386258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.155357      1.497655     -3.794824 electrons x Angstroem
 Tr[quadrupol]     -8483.953784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431193 eV
 added-field ion interaction         74.979593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57585E-03    rms(broyden)= 0.57585E-03
  rms(prec ) = 0.74195E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1058
 24.7213  8.2573  5.3953  4.4859  3.3477  2.5618  0.0177  2.0148  1.8614  1.8614
  0.1372  0.1372  0.1774  0.1932  1.8186  1.8186  1.6712  1.6410  1.6410  1.4418
  1.3735  1.3735  1.2282  1.2282  1.0525  1.0525  1.0712  1.0712  1.0699  1.0699
  0.8604  0.8604  0.6133  0.6133  0.6630  0.6630  0.8296  0.8296  0.7648  0.7426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.04335196
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.71044472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57488298
  PAW double counting   =     43193.71058648   -43293.25428277
  entropy T*S    EENTRO =        -0.21809375
  eigenvalues    EBANDS =     -5987.01325764
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43636616 eV

  energy without entropy =     -946.21827241  energy(sigma->0) =     -946.32731929


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.7429: real time      0.7485
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     98.8765: real time     99.8371
       DOS:  cpu time      0.0040: real time      0.0042
    CHARGE:  cpu time      6.2158: real time      6.2620
    MIXING:  cpu time      0.0681: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time    105.9144: real time    106.9276

 eigenvalue-minimisations  :  5480
 total energy-change (2. order) : 0.1749304E-03  (-0.2238824E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0386942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.153414      1.496306     -3.791404 electrons x Angstroem
 Tr[quadrupol]     -8484.024125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.430416 eV
 added-field ion interaction         74.912019 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64619E-03    rms(broyden)= 0.64619E-03
  rms(prec ) = 0.87368E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1410
 25.6460  8.5911  5.5154  4.9934  3.7764  2.6590  2.0982  1.9084  1.9084  0.0189
  1.8290  1.8290  0.1380  0.1380  0.1752  0.1956  1.6869  1.6065  1.6065  1.5273
  1.3751  1.3751  1.2456  1.2113  1.2113  1.0552  1.0552  1.0205  1.0205  1.0419
  0.9205  0.9205  0.7983  0.7983  0.6015  0.6015  0.6706  0.6706  0.7630  0.7881
  0.7881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.97655514
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.62466760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57492017
  PAW double counting   =     43193.68679785   -43293.23050309
  entropy T*S    EENTRO =        -0.21796458
  eigenvalues    EBANDS =     -5987.03222041
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43619123 eV

  energy without entropy =     -946.21822666  energy(sigma->0) =     -946.32720895


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.7533: real time      0.7586
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time    100.1995: real time    101.1886
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      6.2216: real time      6.2713
    MIXING:  cpu time      0.0678: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time    107.2536: real time    108.2983

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) : 0.6374577E-04  (-0.1258837E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0387008 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.152503      1.495672     -3.789799 electrons x Angstroem
 Tr[quadrupol]     -8484.115275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.430052 eV
 added-field ion interaction         74.880311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61908E-03    rms(broyden)= 0.61908E-03
  rms(prec ) = 0.82462E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2048
 27.5403  8.8640  5.5937  5.5937  3.7213  2.8141  2.1539  1.9416  1.9416  0.0188
  1.8594  1.8594  0.1381  0.1381  0.1732  0.1964  1.7464  1.7464  1.5937  1.5937
  1.4322  1.4322  1.2086  1.2086  1.3214  1.2273  1.2273  1.0020  1.0020  1.0199
  1.0199  0.9824  0.6085  0.6085  0.6680  0.6680  0.7845  0.7845  0.8127  0.8127
  0.7717  0.7717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.94521129
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.69851642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57462335
  PAW double counting   =     43193.75671053   -43293.30038582
  entropy T*S    EENTRO =        -0.21798328
  eigenvalues    EBANDS =     -5986.92667844
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43612749 eV

  energy without entropy =     -946.21814420  energy(sigma->0) =     -946.32713585


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.7405: real time      0.7460
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time    101.1845: real time    102.2259
       DOS:  cpu time      0.0053: real time      0.0054
    CHARGE:  cpu time      6.2442: real time      6.2911
    MIXING:  cpu time      0.0694: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time    108.2506: real time    109.3450

 eigenvalue-minimisations  :  5592
 total energy-change (2. order) : 0.1582230E-03  (-0.1289691E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0385918 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.150763      1.494464     -3.786736 electrons x Angstroem
 Tr[quadrupol]     -8484.165226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.429357 eV
 added-field ion interaction         74.819799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26276E-03    rms(broyden)= 0.26276E-03
  rms(prec ) = 0.34644E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2477
 28.6244  9.0457  6.6596  5.4675  4.0944  2.9394  2.0985  1.9792  1.9792  0.0195
  1.9313  1.8256  1.8256  1.5044  1.5044  1.7473  1.6225  1.6225  0.1390  0.1390
  0.1709  0.1855  1.3888  1.2279  1.2279  1.2073  1.2073  1.0115  1.0115  1.1019
  0.9796  0.9796  0.6059  0.6059  0.6538  0.6538  0.7902  0.7902  0.8320  0.8320
  0.8716  0.7741  0.7741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.88539384
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.62257719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57441809
  PAW double counting   =     43193.81909914   -43293.36277992
  entropy T*S    EENTRO =        -0.21816673
  eigenvalues    EBANDS =     -5986.94224779
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43596927 eV

  energy without entropy =     -946.21780254  energy(sigma->0) =     -946.32688590


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.7372: real time      0.7420
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time    103.0568: real time    104.0519
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      6.2136: real time      6.2606
    MIXING:  cpu time      0.0695: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time    110.0904: real time    111.1382

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) : 0.6625138E-04  (-0.1019675E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0385441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.150006      1.493937     -3.785403 electrons x Angstroem
 Tr[quadrupol]     -8484.189569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.429055 eV
 added-field ion interaction         74.793457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12488E-03    rms(broyden)= 0.12488E-03
  rms(prec ) = 0.18167E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3267
 28.8309 10.7626  8.0770  5.4866  4.7602  2.9561  2.0878  2.0878  1.9730  1.8860
  1.8860  1.8769  1.8769  0.0196  1.7800  0.1408  0.1408  0.1585  0.1772  1.5264
  1.5264  1.5909  1.5347  1.0186  1.0186  1.2263  1.2263  1.1974  1.1974  1.1299
  1.1299  0.9850  0.9850  0.7936  0.7936  0.6062  0.6062  0.6608  0.6608  0.8400
  0.8400  0.7799  0.7682  0.7682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.85935478
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.52090520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57437972
  PAW double counting   =     43193.86945558   -43293.41317182
  entropy T*S    EENTRO =        -0.21822259
  eigenvalues    EBANDS =     -5987.01768479
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43590301 eV

  energy without entropy =     -946.21768042  energy(sigma->0) =     -946.32679172


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.7396: real time      0.7443
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     99.0633: real time    100.0206
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      6.2151: real time      6.2606
    MIXING:  cpu time      0.0691: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time    106.1008: real time    107.1090

 eigenvalue-minimisations  :  5536
 total energy-change (2. order) :-0.3983499E-05  (-0.1053144E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0385236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.149963      1.493907     -3.785327 electrons x Angstroem
 Tr[quadrupol]     -8484.169242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.429038 eV
 added-field ion interaction         74.791958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10089E-03    rms(broyden)= 0.10089E-03
  rms(prec ) = 0.13689E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4741
 29.4212 13.8659  7.3539  5.0380  3.3420  2.4491  2.4491  2.3101  1.9488  1.9488
  0.0128  0.1351  0.1577  0.1577  0.2501  1.7664  1.7664  1.7506  1.6063  1.6063
  1.4867  1.4108  1.1250  1.1250  1.1406  1.1406  1.1461  1.1461  1.1345  0.8990
  0.8990  0.8667  0.8667  0.6121  0.7144  0.7144  0.7215  0.8305  0.8305  0.8186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.85787257
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.21819600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57396787
  PAW double counting   =     43193.87860229   -43293.42232921
  entropy T*S    EENTRO =        -0.21825947
  eigenvalues    EBANDS =     -5987.31845635
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43590700 eV

  energy without entropy =     -946.21764753  energy(sigma->0) =     -946.32677726


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.7431: real time      0.7479
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     98.8288: real time     99.8688
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      6.2524: real time      6.2986
    MIXING:  cpu time      0.0667: real time      0.0673
    --------------------------------------------
      LOOP:  cpu time    105.9026: real time    106.9942

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) : 0.3430550E-04  (-0.4836688E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.149562      1.493629     -3.784621 electrons x Angstroem
 Tr[quadrupol]     -8484.172169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.428878 eV
 added-field ion interaction         74.778005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19803E-03    rms(broyden)= 0.19803E-03
  rms(prec ) = 0.27132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4896
 29.4138 15.4870  7.3350  5.5670  3.4049  2.5482  2.3957  2.3957  1.9469  1.9469
  1.8030  1.8030  1.7916  0.0130  0.1351  0.1548  0.1548  0.2569  1.5811  1.5811
  1.4872  1.4360  1.1458  1.1458  1.2663  1.1262  1.1262  1.1552  1.1552  0.6324
  0.6324  0.8726  0.8726  0.6295  0.7250  0.7250  0.8464  0.8464  0.8101  0.8612
  0.8612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.84408018
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.12012316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57374826
  PAW double counting   =     43193.87859691   -43293.42233128
  entropy T*S    EENTRO =        -0.21837166
  eigenvalues    EBANDS =     -5987.40236324
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43587269 eV

  energy without entropy =     -946.21750103  energy(sigma->0) =     -946.32668686


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.7452: real time      0.7503
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     97.6563: real time     98.6110
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      6.2261: real time      6.2715
    MIXING:  cpu time      0.0661: real time      0.0670
    --------------------------------------------
      LOOP:  cpu time    104.7050: real time    105.7111

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) :-0.5250424E-04  (-0.2303187E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.150056      1.493972     -3.785490 electrons x Angstroem
 Tr[quadrupol]     -8484.184247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.429075 eV
 added-field ion interaction         74.795176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19975E-03    rms(broyden)= 0.19975E-03
  rms(prec ) = 0.27071E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5573
 29.6055 17.7297  7.8141  5.5616  3.6293  2.6364  2.4528  2.2675  2.2675  1.9543
  1.9543  1.7867  1.7867  0.0115  0.1352  0.1614  0.1614  1.7150  0.2456  1.5629
  1.5629  1.4413  1.1693  1.1693  1.2870  1.1884  1.1884  1.0083  1.0083  1.1557
  0.8902  0.8902  1.0559  0.8124  0.8124  0.6602  0.7024  0.7024  0.7052  0.8595
  0.8595  0.8372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.86105389
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539871.12176935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57359176
  PAW double counting   =     43193.86886217   -43293.41260935
  entropy T*S    EENTRO =        -0.21837829
  eigenvalues    EBANDS =     -5987.41756731
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43592520 eV

  energy without entropy =     -946.21754690  energy(sigma->0) =     -946.32673605


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.7489: real time      0.7545
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     96.9617: real time     97.9048
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      6.2423: real time      6.2874
    MIXING:  cpu time      0.0701: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    104.0344: real time    105.0288

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) :-0.5803129E-04  (-0.2523088E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384524 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.150616      1.494361     -3.786477 electrons x Angstroem
 Tr[quadrupol]     -8484.168602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.429298 eV
 added-field ion interaction         74.814672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23331E-03    rms(broyden)= 0.23331E-03
  rms(prec ) = 0.31109E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5795
 29.5849 19.1389  7.9305  5.5729  3.9966  2.9265  2.5017  2.2841  2.2841  1.9524
  1.9524  1.7692  1.7692  1.8003  0.0124  0.1350  0.1615  0.1615  0.2485  1.6533
  1.5241  1.4202  1.4202  1.4315  1.1548  1.1548  0.9125  0.9125  1.0418  1.0418
  1.1227  1.1227  1.1173  0.6237  0.7200  0.7200  0.7757  0.7757  0.7157  0.8080
  0.8080  0.9137  0.8435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.88032600
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.97840841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57340873
  PAW double counting   =     43193.86794340   -43293.41170306
  entropy T*S    EENTRO =        -0.21839836
  eigenvalues    EBANDS =     -5987.58004283
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43598323 eV

  energy without entropy =     -946.21758487  energy(sigma->0) =     -946.32678405


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.7492: real time      0.7546
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     97.4181: real time     98.4129
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      6.2524: real time      6.2968
    MIXING:  cpu time      0.0715: real time      0.0721
    --------------------------------------------
      LOOP:  cpu time    104.5018: real time    105.5470

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) :-0.6994896E-04  (-0.1781548E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.151300      1.494836     -3.787681 electrons x Angstroem
 Tr[quadrupol]     -8484.166053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.429571 eV
 added-field ion interaction         74.838467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23941E-03    rms(broyden)= 0.23941E-03
  rms(prec ) = 0.31939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6153
 29.5668 20.0983  7.9750  5.9341  4.3181  3.5120  2.4729  2.4729  2.5176  1.9485
  1.9379  1.9379  1.8609  1.8609  0.0104  0.1348  0.1642  0.1642  0.2442  1.6671
  1.4808  1.4808  1.4408  1.4408  1.1444  1.1444  1.1383  1.1383  0.9683  0.9683
  1.1342  1.1065  1.1065  0.8251  0.8251  0.6236  0.8055  0.8055  0.7162  0.7162
  0.7160  0.8170  0.8421  0.8899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.90384810
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.89594901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57320510
  PAW double counting   =     43193.87044955   -43293.41419968
  entropy T*S    EENTRO =        -0.21841037
  eigenvalues    EBANDS =     -5987.68588817
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43605318 eV

  energy without entropy =     -946.21764281  energy(sigma->0) =     -946.32684799


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.7344: real time      0.7399
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time    100.9629: real time    101.9441
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      6.2338: real time      6.2806
    MIXING:  cpu time      0.0681: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time    108.0103: real time    109.0444

 eigenvalue-minimisations  :  5732
 total energy-change (2. order) :-0.1620294E-03  (-0.3774442E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.152921      1.495963     -3.790536 electrons x Angstroem
 Tr[quadrupol]     -8484.180088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.430219 eV
 added-field ion interaction         74.894873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19349E-03    rms(broyden)= 0.19349E-03
  rms(prec ) = 0.26022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6225
 25.6494 20.3981  7.4878  5.1997  4.1845  3.3209  2.4971  2.4971  2.4343  1.9822
  0.0191  1.7848  1.7848  0.1386  0.1537  0.2173  0.2705  1.6019  1.6019  1.2376
  1.2376  1.4096  1.3857  1.2924  1.2924  1.1133  1.1133  1.1938  1.1938  0.9163
  0.9163  0.8318  0.8318  0.6729  0.8845  0.8845  0.7173  0.7553  0.8057  0.9900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.95960651
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.78261633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57272495
  PAW double counting   =     43193.86010250   -43293.40382176
  entropy T*S    EENTRO =        -0.21840676
  eigenvalues    EBANDS =     -5987.85469560
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43621521 eV

  energy without entropy =     -946.21780844  energy(sigma->0) =     -946.32701182


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.7324: real time      0.7381
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    106.9998: real time    108.1019
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      6.2330: real time      6.2796
    MIXING:  cpu time      0.0652: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time    114.0402: real time    115.1952

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) :-0.6546569E-04  (-0.9269474E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.153582      1.496422     -3.791699 electrons x Angstroem
 Tr[quadrupol]     -8484.187453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.430483 eV
 added-field ion interaction         74.917849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16467E-03    rms(broyden)= 0.16467E-03
  rms(prec ) = 0.22399E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6592
 25.6501 21.6792  7.6223  5.6545  4.6037  3.3283  2.5155  2.5097  2.5097  0.0251
  1.8778  1.8778  1.8343  0.1392  0.1649  0.2146  0.2484  1.5442  1.5442  1.5999
  1.5999  1.4830  1.2984  1.2984  1.3535  1.1371  1.1371  1.1804  1.1804  0.9943
  0.9943  1.1035  0.8817  0.8817  0.8332  0.8332  0.6815  0.7236  0.7236  0.7814
  0.7814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.98231815
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.72993352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57246011
  PAW double counting   =     43193.84969571   -43293.39339300
  entropy T*S    EENTRO =        -0.21840148
  eigenvalues    EBANDS =     -5987.92991795
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43628067 eV

  energy without entropy =     -946.21787919  energy(sigma->0) =     -946.32707993


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.7311: real time      0.7368
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     99.3343: real time    100.3229
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time      6.2423: real time      6.2886
    MIXING:  cpu time      0.0680: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time    106.3870: real time    107.4283

 eigenvalue-minimisations  :  5544
 total energy-change (2. order) :-0.1093183E-03  (-0.1336816E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384788 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.154686      1.497189     -3.793642 electrons x Angstroem
 Tr[quadrupol]     -8484.189603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.430925 eV
 added-field ion interaction         74.956253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78743E-04    rms(broyden)= 0.78743E-04
  rms(prec ) = 0.10887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7388
 25.4226 24.2668  8.8744  6.4757  4.9681  3.3766  3.0536  2.2919  2.0496  2.0496
  2.0168  0.0214  1.8328  1.6928  1.6928  0.1395  0.1606  0.2145  0.2472  1.4308
  1.4308  1.4268  1.4268  1.3049  1.3049  1.2422  1.2422  1.1253  1.1253  0.9851
  0.9851  1.1014  0.8357  0.8357  0.9668  0.8389  0.8389  0.6914  0.6914  0.7260
  0.8198  0.8052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.02028083
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.60254741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57206175
  PAW double counting   =     43193.83530800   -43293.37898995
  entropy T*S    EENTRO =        -0.21836598
  eigenvalues    EBANDS =     -5988.09502853
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43638999 eV

  energy without entropy =     -946.21802401  energy(sigma->0) =     -946.32720700


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.7310: real time      0.7358
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time    100.6366: real time    101.6283
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      6.2373: real time      6.2848
    MIXING:  cpu time      0.0688: real time      0.0696
    --------------------------------------------
      LOOP:  cpu time    107.6860: real time    108.7309

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) :-0.7171871E-04  (-0.8027687E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.155404      1.497688     -3.794907 electrons x Angstroem
 Tr[quadrupol]     -8484.198504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431212 eV
 added-field ion interaction         74.981246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43559E-04    rms(broyden)= 0.43559E-04
  rms(prec ) = 0.57198E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7979
 26.1182 25.5093  9.9393  6.6576  4.9694  3.7829  3.1563  2.4407  2.1439  2.1439
  0.0271  1.7274  1.7274  1.7728  1.7728  1.5812  1.5812  1.5412  1.5412  0.1394
  0.1604  0.2180  0.2604  1.2519  1.2519  1.2539  1.2539  0.9959  0.9959  1.0740
  1.0740  1.0259  1.0259  1.0835  0.8399  0.8399  0.7060  0.7060  0.9004  0.9004
  0.6877  0.7326  0.7972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.04498614
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.51826426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57183990
  PAW double counting   =     43193.82318107   -43293.36685976
  entropy T*S    EENTRO =        -0.21834839
  eigenvalues    EBANDS =     -5988.20388770
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43646171 eV

  energy without entropy =     -946.21811332  energy(sigma->0) =     -946.32728751


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.7331: real time      0.7383
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    102.7449: real time    103.8524
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      6.2399: real time      6.2869
    MIXING:  cpu time      0.0698: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time    109.7992: real time    110.9598

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.4392664E-04  (-0.6699332E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.155832      1.497986     -3.795661 electrons x Angstroem
 Tr[quadrupol]     -8484.209219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431383 eV
 added-field ion interaction         74.996138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29045E-04    rms(broyden)= 0.29045E-04
  rms(prec ) = 0.39429E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8497
 29.0200 24.7737 10.5387  6.6571  5.1259  4.3124  3.1882  2.7919  1.8962  1.8962
  2.1219  0.0338  1.9380  0.1395  0.1612  0.2314  0.2314  1.7756  1.7756  1.6676
  1.6676  1.0985  1.0985  1.3750  1.3750  1.3055  1.3055  1.3109  1.2573  1.1202
  1.1202  1.0085  1.0085  1.1008  0.7537  0.7537  0.8836  0.8836  0.6923  0.7301
  0.7301  0.8560  0.8560  0.8205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.05970671
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.46585180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57173870
  PAW double counting   =     43193.82269730   -43293.36637312
  entropy T*S    EENTRO =        -0.21834716
  eigenvalues    EBANDS =     -5988.27096756
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43650563 eV

  energy without entropy =     -946.21815848  energy(sigma->0) =     -946.32733206


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.7322: real time      0.7373
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    100.8385: real time    101.8816
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      6.2621: real time      6.3093
    MIXING:  cpu time      0.0706: real time      0.0715
    --------------------------------------------
      LOOP:  cpu time    107.9202: real time    109.0166

 eigenvalue-minimisations  :  5648
 total energy-change (2. order) :-0.3278966E-04  (-0.5890432E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384936 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.156144      1.498203     -3.796210 electrons x Angstroem
 Tr[quadrupol]     -8484.218019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431508 eV
 added-field ion interaction         75.006993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18134E-04    rms(broyden)= 0.18134E-04
  rms(prec ) = 0.25871E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9716
 29.6667 23.5755 11.1171  5.6949  5.1918  4.4078  2.2514  2.2514  2.2227  2.2227
  0.0414  0.1672  0.1672  0.2184  0.2184  1.7420  1.7420  1.7371  1.7371  1.3137
  1.3137  1.2820  1.2820  1.3904  1.3904  1.3900  1.0716  1.0716  1.0647  1.0647
  0.8398  0.8398  0.7588  0.7588  0.9077  0.9077  0.9041  0.9041  0.8630  1.1737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.07043672
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.42387653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57164936
  PAW double counting   =     43193.82368964   -43293.36736171
  entropy T*S    EENTRO =        -0.21833722
  eigenvalues    EBANDS =     -5988.32362998
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43653842 eV

  energy without entropy =     -946.21820120  energy(sigma->0) =     -946.32736981


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.7418: real time      0.7480
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time    103.8715: real time    104.9489
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      6.2299: real time      6.2769
    MIXING:  cpu time      0.0669: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time    110.9207: real time    112.0523

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) :-0.3090349E-04  (-0.4168950E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0385048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.156443      1.498410     -3.796735 electrons x Angstroem
 Tr[quadrupol]     -8484.226711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431628 eV
 added-field ion interaction         75.017361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47711E-04    rms(broyden)= 0.47711E-04
  rms(prec ) = 0.65371E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0265
 31.0129 23.6855 11.5302  5.9396  5.9396  4.5149  2.7093  2.7093  2.1618  2.1618
  0.0421  0.1671  0.1671  0.2189  0.2189  1.8402  1.8402  1.6915  1.5570  1.5570
  1.3851  1.3851  1.0924  1.0924  1.4107  1.4107  1.3806  1.1396  1.1396  0.8147
  0.8147  0.7232  0.9089  0.9089  0.7884  0.8665  0.9160  0.9160  1.0692  1.0692
  1.1900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.08068547
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.40142538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57158993
  PAW double counting   =     43193.81877042   -43293.36244271
  entropy T*S    EENTRO =        -0.21831995
  eigenvalues    EBANDS =     -5988.35631841
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43656933 eV

  energy without entropy =     -946.21824938  energy(sigma->0) =     -946.32740935


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.7461: real time      0.7517
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time    103.5435: real time    104.6147
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      6.2365: real time      6.2845
    MIXING:  cpu time      0.0675: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time    110.6026: real time    111.7280

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) :-0.1719804E-04  (-0.3725342E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0385091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.156608      1.498525     -3.797027 electrons x Angstroem
 Tr[quadrupol]     -8484.228635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431694 eV
 added-field ion interaction         75.023122 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65297E-04    rms(broyden)= 0.65297E-04
  rms(prec ) = 0.87909E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0505
 31.8461 23.6661 11.9077  7.2172  6.1368  4.5459  2.5982  2.4231  2.4231  2.2516
  2.0846  0.0458  0.1666  0.1666  0.2182  0.2182  1.7437  1.7437  1.4534  1.4534
  1.6021  1.6021  1.0689  1.0689  1.3540  1.3540  1.3633  1.2113  1.2113  0.7074
  0.8119  0.8119  0.7788  0.9968  0.9968  0.9274  0.9274  1.0638  1.0638  0.8645
  0.8931  1.1329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.08638024
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.36960444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57159110
  PAW double counting   =     43193.81089969   -43293.35456848
  entropy T*S    EENTRO =        -0.21831311
  eigenvalues    EBANDS =     -5988.39386282
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43658653 eV

  energy without entropy =     -946.21827341  energy(sigma->0) =     -946.32742997


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.7413: real time      0.7465
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time     99.1075: real time    100.0892
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      6.2313: real time      6.2779
    MIXING:  cpu time      0.0696: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time    106.1664: real time    107.2009

 eigenvalue-minimisations  :  5452
 total energy-change (2. order) : 0.6280607E-05  (-0.1965957E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0385027 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.156540      1.498478     -3.796907 electrons x Angstroem
 Tr[quadrupol]     -8484.235415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431667 eV
 added-field ion interaction         75.020754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47840E-04    rms(broyden)= 0.47840E-04
  rms(prec ) = 0.63718E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1270
 33.3894 23.6666 12.6828  8.8067  5.9804  4.5401  3.3798  2.5480  2.5480  2.1683
  2.1683  0.0400  1.8238  1.8238  0.1658  0.1658  0.2158  0.2158  1.6631  1.5604
  1.5604  1.3722  1.3722  1.1097  1.1097  1.4277  1.3738  1.3738  1.1699  1.1699
  1.0997  1.0997  0.8012  0.8012  0.9189  0.9189  1.0466  1.0466  0.7162  0.7812
  0.8499  0.8845  0.9064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.08404028
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.38365224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57161788
  PAW double counting   =     43193.81294428   -43293.35661228
  entropy T*S    EENTRO =        -0.21832295
  eigenvalues    EBANDS =     -5988.37748651
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43658025 eV

  energy without entropy =     -946.21825730  energy(sigma->0) =     -946.32741877


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.7456: real time      0.7508
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time     99.8024: real time    100.7691
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      6.2357: real time      6.2819
    MIXING:  cpu time      0.0702: real time      0.0708
    --------------------------------------------
      LOOP:  cpu time    106.8655: real time    107.8844

 eigenvalue-minimisations  :  5536
 total energy-change (2. order) : 0.3020163E-05  (-0.2023375E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384936 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.156506      1.498454     -3.796847 electrons x Angstroem
 Tr[quadrupol]     -8484.245199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431653 eV
 added-field ion interaction         75.019569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21134E-04    rms(broyden)= 0.21134E-04
  rms(prec ) = 0.27668E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1988
 35.5677 23.7110 13.7656  9.7172  6.0095  4.5395  4.0953  2.5063  2.5063  2.1288
  2.1288  0.0364  0.1660  0.1660  0.2163  0.2163  1.8346  1.8346  1.6555  1.6555
  1.6591  1.3838  1.3838  1.4310  1.4310  1.0934  1.0934  1.3424  1.2979  1.2979
  1.0891  1.0891  1.1582  0.7156  0.8069  0.8069  0.9119  0.9119  1.0150  1.0150
  0.7775  0.8398  0.8398  0.9011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.08286845
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.40729385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57163890
  PAW double counting   =     43193.81396376   -43293.35763137
  entropy T*S    EENTRO =        -0.21833746
  eigenvalues    EBANDS =     -5988.35267696
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43657723 eV

  energy without entropy =     -946.21823977  energy(sigma->0) =     -946.32740850


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.7453: real time      0.7503
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    104.2102: real time    105.2698
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      6.2406: real time      6.2884
    MIXING:  cpu time      0.0759: real time      0.0765
    --------------------------------------------
      LOOP:  cpu time    111.2877: real time    112.4008

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) :-0.5290494E-05  (-0.1708505E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384917 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.156557      1.498489     -3.796937 electrons x Angstroem
 Tr[quadrupol]     -8484.247162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431673 eV
 added-field ion interaction         75.021339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14429E-04    rms(broyden)= 0.14429E-04
  rms(prec ) = 0.18553E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9729
 34.1259 14.0759  9.6040  9.6040  5.2549  4.3538  3.6372  2.4993  2.4993  0.0479
  1.8875  1.8875  0.1774  0.1774  0.2365  0.2757  1.7748  1.7748  1.6520  1.3224
  1.3224  1.4717  1.4717  1.3572  1.3572  1.4262  1.4262  1.3447  1.0507  1.0507
  0.8709  0.8709  1.0238  0.7726  0.8143  0.8143  0.8744  0.8744  0.9272  0.9272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.08461760
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.40394769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57162776
  PAW double counting   =     43193.81263243   -43293.35629915
  entropy T*S    EENTRO =        -0.21834132
  eigenvalues    EBANDS =     -5988.35776345
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43658252 eV

  energy without entropy =     -946.21824120  energy(sigma->0) =     -946.32741186


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.7433: real time      0.7482
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time     99.0441: real time    100.0411
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.2359: real time      6.2836
    MIXING:  cpu time      0.0660: real time      0.0672
    --------------------------------------------
      LOOP:  cpu time    106.1044: real time    107.1552

 eigenvalue-minimisations  :  5448
 total energy-change (2. order) :-0.7123221E-05  (-0.1715395E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.156624      1.498536     -3.797056 electrons x Angstroem
 Tr[quadrupol]     -8484.245397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431700 eV
 added-field ion interaction         75.023690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10942E-04    rms(broyden)= 0.10942E-04
  rms(prec ) = 0.14231E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0668
 37.3638 15.2240  9.6760  9.6760  5.6118  4.5972  3.6235  2.5651  2.5651  2.0820
  1.9944  1.9944  0.0477  0.1781  0.1781  0.2315  0.2704  1.7493  1.5466  1.5466
  1.5675  1.3463  1.3463  1.3494  1.3494  1.4208  1.4208  1.3287  1.1557  1.1557
  1.0330  0.8372  0.8372  0.8644  0.8644  0.7722  0.8174  0.8174  0.9166  0.9083
  0.9083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.08694166
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.39510523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57161376
  PAW double counting   =     43193.81291889   -43293.35658722
  entropy T*S    EENTRO =        -0.21834317
  eigenvalues    EBANDS =     -5988.36891964
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43658964 eV

  energy without entropy =     -946.21824647  energy(sigma->0) =     -946.32741806


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.7433: real time      0.7487
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    103.9806: real time    105.0540
       DOS:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time    104.7420: real time    105.8210

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) :-0.9321375E-06  (-0.1510213E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0384900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.156630      1.498540     -3.797066 electrons x Angstroem
 Tr[quadrupol]     -8484.247916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.431703 eV
 added-field ion interaction         75.023887 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.08713713
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.40063206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57161335
  PAW double counting   =     43193.81344795   -43293.35711520
  entropy T*S    EENTRO =        -0.21834638
  eigenvalues    EBANDS =     -5988.36358667
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.43659057 eV

  energy without entropy =     -946.21824419  energy(sigma->0) =     -946.32741738


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




 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 -62.9918       2 -56.6124       3 -58.0669       4 -56.6570       5 -57.4646
       6 -63.3135       7 -57.4646       8 -58.7537       9 -62.0517      10 -58.0669
      11 -59.4144      12 -58.0669      13 -59.4144      14 -62.9918      15 -60.7470
      16 -61.4307      17 -58.7537      18 -58.7537      19 -60.0852      20 -59.4144
      21 -60.7470      22 -61.4307      23 -60.0852      24 -59.4144      25 -60.7470
      26 -61.4307      27 -60.0852      28 -58.7537      29 -60.0852      30 -57.4646
      31 -60.7470      32 -62.0517      33 -56.6124      34 -56.6570      35 -56.6124
      36 -63.3135      37 -56.6570      38 -61.4307      39 -57.4646      40 -62.0517
      41 -62.9918      42 -58.0669      43 -56.6570      44 -63.3135      45 -62.0517
      46 -56.6124      47 -63.3135      48 -62.9918      49 -44.0867      50 -44.0867
      51 -42.7529      52 -44.0867      53 -45.4409      54 -45.4409      55 -40.6471
      56 -43.4154      57 -44.7447      58 -42.7529      59 -45.4409      60 -43.4154
      61 -44.7447      62 -47.1348      63 -40.3437      64 -47.1348      65 -42.7529
      66 -44.0867      67 -40.6471      68 -47.4908      69 -43.4154      70 -47.4908
      71 -42.0731      72 -41.4453      73 -40.6471      74 -42.0731      75 -47.4908
      76 -46.0264      77 -40.3437      78 -40.3437      79 -41.4453      80 -46.0264
      81 -46.0264      82 -41.4453      83 -47.4908      84 -42.7529      85 -40.3437
      86 -46.0264      87 -47.1348      88 -42.0731      89 -43.4154      90 -47.1348
      91 -45.4409      92 -42.0731      93 -44.7447      94 -40.6471      95 -41.4453
      96 -44.7447      97 -76.4666      98 -75.6365      99 -75.0104     100 -75.0104
     101 -76.4666     102 -76.7788     103 -76.7788     104 -76.7788     105 -76.7788
     106 -75.6365     107 -75.6365     108 -72.3359     109 -75.0104     110 -71.6492
     111 -71.6492     112 -71.6492     113 -71.6492     114 -71.0495     115 -71.0495
     116 -71.0495     117 -70.2534     118 -70.2162     119 -70.2162     120 -70.2162
     121 -70.2163     122 -70.2534     123 -70.2534     124 -70.2534     125 -71.0495
     126 -72.3359     127 -72.3359     128 -75.0104     129 -73.6671     130 -73.6671
     131 -74.3296     132 -74.3296     133 -74.3296     134 -74.3296     135 -73.6671
     136 -73.6671     137 -76.4666     138 -72.3359     139 -72.9965     140 -72.9965
     141 -72.9965     142 -72.9965     143 -75.6365     144 -76.4666
 
 
 
 E-fermi :  -4.7539     XC(G=0):  -2.7092     alpha+bet : -1.5878

 Fermi energy:        -4.7539146211

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0086      2.00000
      2     -25.9705      2.00000
      3     -25.9705      2.00000
      4     -25.9388      2.00000
      5     -25.6369      2.00000
      6     -25.6070      2.00000
      7     -25.6070      2.00000
      8     -25.5731      2.00000
      9     -24.8090      2.00000
     10     -24.7758      2.00000
     11     -24.7758      2.00000
     12     -24.7433      2.00000
     13     -24.1793      2.00000
     14     -24.1470      2.00000
     15     -24.1470      2.00000
     16     -24.1141      2.00000
     17     -23.4994      2.00000
     18     -23.4668      2.00000
     19     -23.4668      2.00000
     20     -23.4340      2.00000
     21     -22.8366      2.00000
     22     -22.8041      2.00000
     23     -22.8041      2.00000
     24     -22.7713      2.00000
     25     -22.1662      2.00000
     26     -22.1337      2.00000
     27     -22.1337      2.00000
     28     -22.1009      2.00000
     29     -21.5050      2.00000
     30     -21.4726      2.00000
     31     -21.4726      2.00000
     32     -21.4398      2.00000
     33     -20.8196      2.00000
     34     -20.7869      2.00000
     35     -20.7869      2.00000
     36     -20.7542      2.00000
     37     -20.2122      2.00000
     38     -20.1802      2.00000
     39     -20.1802      2.00000
     40     -20.1470      2.00000
     41     -19.3968      2.00000
     42     -19.3396      2.00000
     43     -19.3396      2.00000
     44     -19.3283      2.00000
     45     -19.3283      2.00000
     46     -19.3273      2.00000
     47     -19.3270      2.00000
     48     -19.2815      2.00000
     49     -17.7080      2.00000
     50     -17.7011      2.00000
     51     -17.7006      2.00000
     52     -17.7006      2.00000
     53     -17.3711      2.00000
     54     -17.3711      2.00000
     55     -17.3617      2.00000
     56     -17.3587      2.00000
     57     -16.5164      2.00000
     58     -16.5164      2.00000
     59     -16.5139      2.00000
     60     -16.4866      2.00000
     61     -15.9238      2.00000
     62     -15.9238      2.00000
     63     -15.9220      2.00000
     64     -15.8923      2.00000
     65     -15.2314      2.00000
     66     -15.2314      2.00000
     67     -15.2286      2.00000
     68     -15.1995      2.00000
     69     -14.5742      2.00000
     70     -14.5742      2.00000
     71     -14.5715      2.00000
     72     -14.5421      2.00000
     73     -13.9025      2.00000
     74     -13.9025      2.00000
     75     -13.8998      2.00000
     76     -13.8705      2.00000
     77     -13.2408      2.00000
     78     -13.2408      2.00000
     79     -13.2380      2.00000
     80     -13.2089      2.00000
     81     -12.5590      2.00000
     82     -12.5590      2.00000
     83     -12.5561      2.00000
     84     -12.5265      2.00000
     85     -12.4483      2.00000
     86     -12.4483      2.00000
     87     -12.4468      2.00000
     88     -12.3540      2.00000
     89     -12.3336      2.00000
     90     -12.2830      2.00000
     91     -12.1375      2.00000
     92     -12.0907      2.00000
     93     -12.0907      2.00000
     94     -11.9644      2.00000
     95     -11.9644      2.00000
     96     -11.9580      2.00000
     97     -11.9374      2.00000
     98     -11.9374      2.00000
     99     -11.9346      2.00000
    100     -11.9060      2.00000
    101     -11.8900      2.00000
    102     -11.8900      2.00000
    103     -11.8666      2.00000
    104     -11.8426      2.00000
    105     -11.6420      2.00000
    106     -11.5796      2.00000
    107     -11.5671      2.00000
    108     -11.5671      2.00000
    109     -11.4938      2.00000
    110     -11.4938      2.00000
    111     -11.4936      2.00000
    112     -11.2627      2.00000
    113     -11.1654      2.00000
    114     -11.1344      2.00000
    115     -11.1344      2.00000
    116     -11.1040      2.00000
    117     -11.1005      2.00000
    118     -11.1005      2.00000
    119     -11.0608      2.00000
    120     -11.0202      2.00000
    121     -11.0029      2.00000
    122     -10.8980      2.00000
    123     -10.8200      2.00000
    124     -10.8200      2.00000
    125     -10.8169      2.00000
    126     -10.7864      2.00000
    127     -10.7679      2.00000
    128     -10.7334      2.00000
    129     -10.7334      2.00000
    130     -10.7076      2.00000
    131     -10.7076      2.00000
    132     -10.5202      2.00000
    133     -10.5037      2.00000
    134     -10.5037      2.00000
    135     -10.4193      2.00000
    136     -10.3801      2.00000
    137     -10.3731      2.00000
    138     -10.2132      2.00000
    139     -10.1049      2.00000
    140     -10.1049      2.00000
    141     -10.1016      2.00000
    142     -10.0621      2.00000
    143     -10.0621      2.00000
    144      -9.8433      2.00000
    145      -9.8201      2.00000
    146      -9.8201      2.00000
    147      -9.7867      2.00000
    148      -9.7058      2.00000
    149      -9.6882      2.00000
    150      -9.5479      2.00000
    151      -9.4320      2.00000
    152      -9.4227      2.00000
    153      -9.4227      2.00000
    154      -9.3867      2.00000
    155      -9.3867      2.00000
    156      -9.1799      2.00000
    157      -9.1590      2.00000
    158      -9.1590      2.00000
    159      -9.1055      2.00000
    160      -9.0430      2.00000
    161      -9.0264      2.00000
    162      -8.8798      2.00000
    163      -8.7651      2.00000
    164      -8.7605      2.00000
    165      -8.7605      2.00000
    166      -8.7222      2.00000
    167      -8.7222      2.00000
    168      -8.5077      2.00000
    169      -8.4850      2.00000
    170      -8.4850      2.00000
    171      -8.4425      2.00000
    172      -8.3700      2.00000
    173      -8.3544      2.00000
    174      -8.2127      2.00000
    175      -8.0979      2.00000
    176      -8.0896      2.00000
    177      -8.0896      2.00000
    178      -8.0529      2.00000
    179      -8.0529      2.00000
    180      -7.8526      2.00000
    181      -7.8344      2.00000
    182      -7.8344      2.00000
    183      -7.7735      2.00000
    184      -7.7176      2.00000
    185      -7.6973      2.00000
    186      -7.5453      2.00000
    187      -7.4301      2.00000
    188      -7.4298      2.00000
    189      -7.4298      2.00000
    190      -7.3900      2.00000
    191      -7.3900      2.00000
    192      -7.1487      2.00000
    193      -7.1206      2.00000
    194      -7.1206      2.00000
    195      -7.1097      2.00000
    196      -7.0039      2.00000
    197      -6.9928      2.00000
    198      -6.8767      2.00000
    199      -6.7645      2.00000
    200      -6.7403      2.00000
    201      -6.7403      2.00000
    202      -6.7089      2.00000
    203      -6.7089      2.00000
    204      -6.5615      2.00000
    205      -6.5546      2.00000
    206      -6.5546      2.00000
    207      -6.4629      2.00000
    208      -6.4107      2.00000
    209      -6.4059      2.00000
    210      -6.2010      2.00000
    211      -6.1403      2.00000
    212      -6.1403      2.00000
    213      -6.0970      2.00000
    214      -6.0850      2.00000
    215      -6.0850      2.00000
    216      -5.8168      2.00000
    217      -5.6255      2.00000
    218      -5.5862      2.00000
    219      -5.5862      2.00000
    220      -5.4915      2.00000
    221      -5.4787      2.00000
    222      -5.3622      2.00000
    223      -5.3236      2.00000
    224      -5.2821      2.00000
    225      -5.2821      2.00000
    226      -5.2209      2.00000
    227      -5.2209      2.00000
    228      -5.1614      2.00000
    229      -5.1370      2.00000
    230      -5.1370      2.00000
    231      -5.1234      2.00000
    232      -4.9539      1.99531
    233      -4.9268      1.98552
    234      -4.9268      1.98552
    235      -4.8821      1.93012
    236      -4.8523      1.83571
    237      -4.8523      1.83570
    238      -4.8491      1.82182
    239      -4.8414      1.78400
    240      -4.7878      1.36824
    241      -4.7582      1.04859
    242      -4.6323      0.08535
    243      -4.6323      0.08535
    244      -4.4209      0.00000
    245      -4.2952      0.00000
    246      -4.1334      0.00000
    247      -4.1334      0.00000
    248      -4.1307      0.00000
    249      -4.1161      0.00000
    250      -3.7917      0.00000
    251      -3.7281      0.00000
    252      -3.7281      0.00000
    253      -3.6998      0.00000
    254      -3.6210      0.00000
    255      -3.6210      0.00000
    256      -3.5111      0.00000
    257      -3.4732      0.00000
    258      -3.4511      0.00000
    259      -3.2457      0.00000
    260      -3.0561      0.00000
    261      -2.9760      0.00000
    262      -2.9760      0.00000
    263      -2.8292      0.00000
    264      -2.8292      0.00000
    265      -2.7998      0.00000
    266      -2.7066      0.00000
    267      -2.6623      0.00000
    268      -2.6623      0.00000
    269      -2.6224      0.00000
    270      -2.5933      0.00000
    271      -2.5393      0.00000
    272      -2.5393      0.00000
    273      -2.4443      0.00000
    274      -2.4227      0.00000
    275      -2.3674      0.00000
    276      -2.2501      0.00000
    277      -2.1569      0.00000
    278      -2.1569      0.00000
    279      -2.0522      0.00000
    280      -2.0522      0.00000
    281      -2.0195      0.00000
    282      -2.0195      0.00000
    283      -2.0028      0.00000
    284      -1.9430      0.00000
    285      -1.8790      0.00000
    286      -1.8414      0.00000
    287      -1.8414      0.00000
    288      -1.7703      0.00000
    289      -1.7450      0.00000
    290      -1.6037      0.00000
    291      -1.6037      0.00000
    292      -1.5052      0.00000
    293      -1.5052      0.00000
    294      -1.4666      0.00000
    295      -1.4666      0.00000
    296      -1.3924      0.00000
    297      -1.3924      0.00000
    298      -1.3486      0.00000
    299      -1.3485      0.00000
    300      -1.3280      0.00000
    301      -1.2600      0.00000
    302      -1.2185      0.00000
    303      -1.1652      0.00000
    304      -1.1003      0.00000
    305      -1.1003      0.00000
    306      -1.0851      0.00000
    307      -1.0178      0.00000
    308      -0.9175      0.00000
    309      -0.9175      0.00000
    310      -0.8076      0.00000
    311      -0.8076      0.00000
    312      -0.8073      0.00000
    313      -0.7341      0.00000
    314      -0.7050      0.00000
    315      -0.7008      0.00000
    316      -0.6582      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0063      2.00000
      2     -25.9809      2.00000
      3     -25.9607      2.00000
      4     -25.9404      2.00000
      5     -25.6357      2.00000
      6     -25.6172      2.00000
      7     -25.5965      2.00000
      8     -25.5747      2.00000
      9     -24.8074      2.00000
     10     -24.7860      2.00000
     11     -24.7658      2.00000
     12     -24.7449      2.00000
     13     -24.1778      2.00000
     14     -24.1572      2.00000
     15     -24.1368      2.00000
     16     -24.1157      2.00000
     17     -23.4978      2.00000
     18     -23.4770      2.00000
     19     -23.4567      2.00000
     20     -23.4356      2.00000
     21     -22.8350      2.00000
     22     -22.8142      2.00000
     23     -22.7939      2.00000
     24     -22.7729      2.00000
     25     -22.1647      2.00000
     26     -22.1439      2.00000
     27     -22.1235      2.00000
     28     -22.1025      2.00000
     29     -21.5035      2.00000
     30     -21.4827      2.00000
     31     -21.4624      2.00000
     32     -21.4413      2.00000
     33     -20.8180      2.00000
     34     -20.7970      2.00000
     35     -20.7768      2.00000
     36     -20.7558      2.00000
     37     -20.2107      2.00000
     38     -20.1904      2.00000
     39     -20.1699      2.00000
     40     -20.1486      2.00000
     41     -19.3933      2.00000
     42     -19.3495      2.00000
     43     -19.3383      2.00000
     44     -19.3364      2.00000
     45     -19.3286      2.00000
     46     -19.3280      2.00000
     47     -19.3113      2.00000
     48     -19.2830      2.00000
     49     -17.7076      2.00000
     50     -17.7022      2.00000
     51     -17.7010      2.00000
     52     -17.7000      2.00000
     53     -17.3700      2.00000
     54     -17.3698      2.00000
     55     -17.3624      2.00000
     56     -17.3598      2.00000
     57     -16.5199      2.00000
     58     -16.5151      2.00000
     59     -16.5098      2.00000
     60     -16.4886      2.00000
     61     -15.9280      2.00000
     62     -15.9233      2.00000
     63     -15.9164      2.00000
     64     -15.8942      2.00000
     65     -15.2354      2.00000
     66     -15.2300      2.00000
     67     -15.2242      2.00000
     68     -15.2015      2.00000
     69     -14.5782      2.00000
     70     -14.5729      2.00000
     71     -14.5669      2.00000
     72     -14.5442      2.00000
     73     -13.9065      2.00000
     74     -13.9011      2.00000
     75     -13.8953      2.00000
     76     -13.8725      2.00000
     77     -13.2448      2.00000
     78     -13.2394      2.00000
     79     -13.2336      2.00000
     80     -13.2109      2.00000
     81     -12.5629      2.00000
     82     -12.5574      2.00000
     83     -12.5517      2.00000
     84     -12.5286      2.00000
     85     -12.4599      2.00000
     86     -12.4479      2.00000
     87     -12.4267      2.00000
     88     -12.3597      2.00000
     89     -12.3166      2.00000
     90     -12.2570      2.00000
     91     -12.1175      2.00000
     92     -12.1046      2.00000
     93     -12.0911      2.00000
     94     -12.0470      2.00000
     95     -11.9731      2.00000
     96     -11.9415      2.00000
     97     -11.9360      2.00000
     98     -11.9314      2.00000
     99     -11.9213      2.00000
    100     -11.9080      2.00000
    101     -11.8963      2.00000
    102     -11.8754      2.00000
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    107     -11.5699      2.00000
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    111     -11.4605      2.00000
    112     -11.2738      2.00000
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    114     -11.1475      2.00000
    115     -11.1179      2.00000
    116     -11.1049      2.00000
    117     -11.1038      2.00000
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    120     -11.0360      2.00000
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    125     -10.8188      2.00000
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    174      -8.1950      2.00000
    175      -8.1811      2.00000
    176      -8.0874      2.00000
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    179      -7.9884      2.00000
    180      -7.8563      2.00000
    181      -7.8474      2.00000
    182      -7.8161      2.00000
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    184      -7.7315      2.00000
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    188      -7.4203      2.00000
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    192      -7.1507      2.00000
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    196      -7.0194      2.00000
    197      -6.9841      2.00000
    198      -6.8571      2.00000
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    200      -6.7527      2.00000
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    214      -6.0708      2.00000
    215      -6.0383      2.00000
    216      -5.8325      2.00000
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    218      -5.5883      2.00000
    219      -5.5807      2.00000
    220      -5.5116      2.00000
    221      -5.4704      2.00000
    222      -5.3437      2.00000
    223      -5.3338      2.00000
    224      -5.3240      2.00000
    225      -5.2731      2.00000
    226      -5.2678      2.00000
    227      -5.1916      2.00000
    228      -5.1600      2.00000
    229      -5.1529      2.00000
    230      -5.1278      2.00000
    231      -5.0681      1.99999
    232      -4.9534      1.99522
    233      -4.9431      1.99253
    234      -4.9041      1.96635
    235      -4.8927      1.95034
    236      -4.8591      1.86327
    237      -4.8562      1.85190
    238      -4.8393      1.77255
    239      -4.8372      1.76132
    240      -4.7929      1.41890
    241      -4.7374      0.81531
    242      -4.6806      0.29956
    243      -4.5704      0.00944
    244      -4.4514      0.00002
    245      -4.3290      0.00000
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    247      -4.1478      0.00000
    248      -4.1471      0.00000
    249      -4.0491      0.00000
    250      -3.7748      0.00000
    251      -3.7449      0.00000
    252      -3.7058      0.00000
    253      -3.6729      0.00000
    254      -3.6510      0.00000
    255      -3.5650      0.00000
    256      -3.4759      0.00000
    257      -3.4668      0.00000
    258      -3.3742      0.00000
    259      -3.1726      0.00000
    260      -3.1099      0.00000
    261      -3.0338      0.00000
    262      -2.9861      0.00000
    263      -2.9145      0.00000
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    265      -2.7611      0.00000
    266      -2.7452      0.00000
    267      -2.7435      0.00000
    268      -2.6833      0.00000
    269      -2.6237      0.00000
    270      -2.6044      0.00000
    271      -2.5891      0.00000
    272      -2.4206      0.00000
    273      -2.3784      0.00000
    274      -2.3320      0.00000
    275      -2.2472      0.00000
    276      -2.2274      0.00000
    277      -2.2120      0.00000
    278      -2.1743      0.00000
    279      -2.1173      0.00000
    280      -2.1162      0.00000
    281      -2.0718      0.00000
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    285      -1.9560      0.00000
    286      -1.8880      0.00000
    287      -1.8443      0.00000
    288      -1.8308      0.00000
    289      -1.7684      0.00000
    290      -1.7318      0.00000
    291      -1.7166      0.00000
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    293      -1.4978      0.00000
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    300      -1.2852      0.00000
    301      -1.2789      0.00000
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    305      -1.0701      0.00000
    306      -1.0450      0.00000
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    310      -0.8375      0.00000
    311      -0.8111      0.00000
    312      -0.7874      0.00000
    313      -0.7759      0.00000
    314      -0.7660      0.00000
    315      -0.7033      0.00000
    316      -0.6828      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0001      2.00000
      2     -25.9912      2.00000
      3     -25.9521      2.00000
      4     -25.9451      2.00000
      5     -25.6320      2.00000
      6     -25.6257      2.00000
      7     -25.5869      2.00000
      8     -25.5794      2.00000
      9     -24.8026      2.00000
     10     -24.7952      2.00000
     11     -24.7567      2.00000
     12     -24.7495      2.00000
     13     -24.1733      2.00000
     14     -24.1662      2.00000
     15     -24.1276      2.00000
     16     -24.1204      2.00000
     17     -23.4932      2.00000
     18     -23.4861      2.00000
     19     -23.4475      2.00000
     20     -23.4403      2.00000
     21     -22.8304      2.00000
     22     -22.8233      2.00000
     23     -22.7847      2.00000
     24     -22.7775      2.00000
     25     -22.1601      2.00000
     26     -22.1529      2.00000
     27     -22.1144      2.00000
     28     -22.1071      2.00000
     29     -21.4989      2.00000
     30     -21.4918      2.00000
     31     -21.4532      2.00000
     32     -21.4460      2.00000
     33     -20.8134      2.00000
     34     -20.8062      2.00000
     35     -20.7677      2.00000
     36     -20.7605      2.00000
     37     -20.2063      2.00000
     38     -20.1994      2.00000
     39     -20.1606      2.00000
     40     -20.1533      2.00000
     41     -19.3831      2.00000
     42     -19.3677      2.00000
     43     -19.3356      2.00000
     44     -19.3340      2.00000
     45     -19.3319      2.00000
     46     -19.3307      2.00000
     47     -19.2974      2.00000
     48     -19.2880      2.00000
     49     -17.7064      2.00000
     50     -17.7044      2.00000
     51     -17.7007      2.00000
     52     -17.7003      2.00000
     53     -17.3673      2.00000
     54     -17.3665      2.00000
     55     -17.3644      2.00000
     56     -17.3627      2.00000
     57     -16.5201      2.00000
     58     -16.5178      2.00000
     59     -16.5018      2.00000
     60     -16.4941      2.00000
     61     -15.9284      2.00000
     62     -15.9262      2.00000
     63     -15.9077      2.00000
     64     -15.8997      2.00000
     65     -15.2356      2.00000
     66     -15.2330      2.00000
     67     -15.2154      2.00000
     68     -15.2072      2.00000
     69     -14.5784      2.00000
     70     -14.5759      2.00000
     71     -14.5581      2.00000
     72     -14.5499      2.00000
     73     -13.9067      2.00000
     74     -13.9042      2.00000
     75     -13.8865      2.00000
     76     -13.8782      2.00000
     77     -13.2450      2.00000
     78     -13.2424      2.00000
     79     -13.2248      2.00000
     80     -13.2166      2.00000
     81     -12.5630      2.00000
     82     -12.5605      2.00000
     83     -12.5428      2.00000
     84     -12.5345      2.00000
     85     -12.4599      2.00000
     86     -12.4532      2.00000
     87     -12.4006      2.00000
     88     -12.3764      2.00000
     89     -12.2645      2.00000
     90     -12.1905      2.00000
     91     -12.1839      2.00000
     92     -12.1206      2.00000
     93     -12.0658      2.00000
     94     -12.0474      2.00000
     95     -12.0043      2.00000
     96     -11.9839      2.00000
     97     -11.9420      2.00000
     98     -11.9393      2.00000
     99     -11.9214      2.00000
    100     -11.9136      2.00000
    101     -11.9088      2.00000
    102     -11.8959      2.00000
    103     -11.8015      2.00000
    104     -11.7841      2.00000
    105     -11.7464      2.00000
    106     -11.7134      2.00000
    107     -11.5513      2.00000
    108     -11.5344      2.00000
    109     -11.4679      2.00000
    110     -11.4617      2.00000
    111     -11.3735      2.00000
    112     -11.3097      2.00000
    113     -11.1639      2.00000
    114     -11.1576      2.00000
    115     -11.1092      2.00000
    116     -11.1069      2.00000
    117     -11.0909      2.00000
    118     -11.0812      2.00000
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    120     -11.0648      2.00000
    121     -10.9604      2.00000
    122     -10.9032      2.00000
    123     -10.8278      2.00000
    124     -10.8260      2.00000
    125     -10.8229      2.00000
    126     -10.8020      2.00000
    127     -10.7938      2.00000
    128     -10.7778      2.00000
    129     -10.7305      2.00000
    130     -10.7097      2.00000
    131     -10.5450      2.00000
    132     -10.5326      2.00000
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    135     -10.4584      2.00000
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    138     -10.2762      2.00000
    139     -10.1605      2.00000
    140     -10.1213      2.00000
    141     -10.0699      2.00000
    142     -10.0546      2.00000
    143      -9.9158      2.00000
    144      -9.8491      2.00000
    145      -9.8460      2.00000
    146      -9.8442      2.00000
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    148      -9.7488      2.00000
    149      -9.6473      2.00000
    150      -9.5928      2.00000
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    160      -9.0864      2.00000
    161      -8.9854      2.00000
    162      -8.9310      2.00000
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    165      -8.7328      2.00000
    166      -8.7167      2.00000
    167      -8.5718      2.00000
    168      -8.5144      2.00000
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    170      -8.5020      2.00000
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    174      -8.2594      2.00000
    175      -8.1563      2.00000
    176      -8.1146      2.00000
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    178      -8.0481      2.00000
    179      -7.9012      2.00000
    180      -7.8612      2.00000
    181      -7.8577      2.00000
    182      -7.8319      2.00000
    183      -7.7913      2.00000
    184      -7.7613      2.00000
    185      -7.6560      2.00000
    186      -7.6012      2.00000
    187      -7.4911      2.00000
    188      -7.4507      2.00000
    189      -7.3991      2.00000
    190      -7.3836      2.00000
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    192      -7.1703      2.00000
    193      -7.1520      2.00000
    194      -7.1456      2.00000
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    196      -7.0493      2.00000
    197      -6.9562      2.00000
    198      -6.9049      2.00000
    199      -6.8161      2.00000
    200      -6.7726      2.00000
    201      -6.7268      2.00000
    202      -6.7078      2.00000
    203      -6.5748      2.00000
    204      -6.5740      2.00000
    205      -6.5552      2.00000
    206      -6.5120      2.00000
    207      -6.5006      2.00000
    208      -6.4689      2.00000
    209      -6.3671      2.00000
    210      -6.3139      2.00000
    211      -6.1662      2.00000
    212      -6.1375      2.00000
    213      -6.0752      2.00000
    214      -6.0667      2.00000
    215      -5.9493      2.00000
    216      -5.8781      2.00000
    217      -5.6094      2.00000
    218      -5.5954      2.00000
    219      -5.5681      2.00000
    220      -5.5447      2.00000
    221      -5.4429      2.00000
    222      -5.3948      2.00000
    223      -5.3226      2.00000
    224      -5.3142      2.00000
    225      -5.3083      2.00000
    226      -5.2911      2.00000
    227      -5.1614      2.00000
    228      -5.1557      2.00000
    229      -5.1517      2.00000
    230      -5.1405      2.00000
    231      -4.9906      1.99918
    232      -4.9524      1.99500
    233      -4.9501      1.99446
    234      -4.9285      1.98645
    235      -4.8897      1.94526
    236      -4.8774      1.91936
    237      -4.8373      1.76143
    238      -4.8300      1.71831
    239      -4.8296      1.71566
    240      -4.8102      1.57362
    241      -4.7093      0.52844
    242      -4.7035      0.47582
    243      -4.4951      0.00025
    244      -4.4477      0.00001
    245      -4.4068      0.00000
    246      -4.3448      0.00000
    247      -4.1833      0.00000
    248      -4.1829      0.00000
    249      -3.9067      0.00000
    250      -3.7755      0.00000
    251      -3.7323      0.00000
    252      -3.6898      0.00000
    253      -3.6781      0.00000
    254      -3.6519      0.00000
    255      -3.4724      0.00000
    256      -3.4711      0.00000
    257      -3.4287      0.00000
    258      -3.3762      0.00000
    259      -3.1483      0.00000
    260      -3.0165      0.00000
    261      -2.9646      0.00000
    262      -2.9130      0.00000
    263      -2.9089      0.00000
    264      -2.8812      0.00000
    265      -2.8171      0.00000
    266      -2.7667      0.00000
    267      -2.7630      0.00000
    268      -2.7309      0.00000
    269      -2.7140      0.00000
    270      -2.5504      0.00000
    271      -2.5125      0.00000
    272      -2.5031      0.00000
    273      -2.4388      0.00000
    274      -2.4147      0.00000
    275      -2.3548      0.00000
    276      -2.2657      0.00000
    277      -2.2573      0.00000
    278      -2.1284      0.00000
    279      -2.1176      0.00000
    280      -2.0896      0.00000
    281      -2.0611      0.00000
    282      -2.0565      0.00000
    283      -2.0555      0.00000
    284      -2.0008      0.00000
    285      -1.9643      0.00000
    286      -1.8761      0.00000
    287      -1.7992      0.00000
    288      -1.7827      0.00000
    289      -1.7794      0.00000
    290      -1.7298      0.00000
    291      -1.6777      0.00000
    292      -1.6724      0.00000
    293      -1.5826      0.00000
    294      -1.5746      0.00000
    295      -1.4534      0.00000
    296      -1.4166      0.00000
    297      -1.3922      0.00000
    298      -1.3907      0.00000
    299      -1.3769      0.00000
    300      -1.3732      0.00000
    301      -1.2964      0.00000
    302      -1.2923      0.00000
    303      -1.1877      0.00000
    304      -1.1633      0.00000
    305      -1.0850      0.00000
    306      -1.0484      0.00000
    307      -1.0146      0.00000
    308      -0.9833      0.00000
    309      -0.9557      0.00000
    310      -0.9205      0.00000
    311      -0.8356      0.00000
    312      -0.7474      0.00000
    313      -0.7383      0.00000
    314      -0.7374      0.00000
    315      -0.7140      0.00000
    316      -0.6994      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0065      2.00000
      2     -25.9815      2.00000
      3     -25.9602      2.00000
      4     -25.9403      2.00000
      5     -25.6356      2.00000
      6     -25.6168      2.00000
      7     -25.5969      2.00000
      8     -25.5748      2.00000
      9     -24.8074      2.00000
     10     -24.7860      2.00000
     11     -24.7657      2.00000
     12     -24.7449      2.00000
     13     -24.1778      2.00000
     14     -24.1571      2.00000
     15     -24.1369      2.00000
     16     -24.1157      2.00000
     17     -23.4978      2.00000
     18     -23.4769      2.00000
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    282      -2.0850      0.00000
    283      -1.9972      0.00000
    284      -1.9278      0.00000
    285      -1.8997      0.00000
    286      -1.8883      0.00000
    287      -1.8083      0.00000
    288      -1.7932      0.00000
    289      -1.7467      0.00000
    290      -1.6857      0.00000
    291      -1.6742      0.00000
    292      -1.5974      0.00000
    293      -1.5564      0.00000
    294      -1.5356      0.00000
    295      -1.4852      0.00000
    296      -1.4530      0.00000
    297      -1.4466      0.00000
    298      -1.4065      0.00000
    299      -1.3213      0.00000
    300      -1.2454      0.00000
    301      -1.2283      0.00000
    302      -1.1813      0.00000
    303      -1.1789      0.00000
    304      -1.1319      0.00000
    305      -1.1111      0.00000
    306      -1.0695      0.00000
    307      -1.0156      0.00000
    308      -0.9107      0.00000
    309      -0.9018      0.00000
    310      -0.8927      0.00000
    311      -0.8238      0.00000
    312      -0.7913      0.00000
    313      -0.7841      0.00000
    314      -0.7130      0.00000
    315      -0.6855      0.00000
    316      -0.6481      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9977      2.00000
      2     -25.9937      2.00000
      3     -25.9534      2.00000
      4     -25.9437      2.00000
      5     -25.6334      2.00000
      6     -25.6243      2.00000
      7     -25.5864      2.00000
      8     -25.5800      2.00000
      9     -24.8022      2.00000
     10     -24.7956      2.00000
     11     -24.7570      2.00000
     12     -24.7492      2.00000
     13     -24.1734      2.00000
     14     -24.1661      2.00000
     15     -24.1277      2.00000
     16     -24.1203      2.00000
     17     -23.4932      2.00000
     18     -23.4861      2.00000
     19     -23.4477      2.00000
     20     -23.4401      2.00000
     21     -22.8305      2.00000
     22     -22.8233      2.00000
     23     -22.7849      2.00000
     24     -22.7774      2.00000
     25     -22.1601      2.00000
     26     -22.1530      2.00000
     27     -22.1145      2.00000
     28     -22.1070      2.00000
     29     -21.4990      2.00000
     30     -21.4918      2.00000
     31     -21.4533      2.00000
     32     -21.4459      2.00000
     33     -20.8133      2.00000
     34     -20.8063      2.00000
     35     -20.7679      2.00000
     36     -20.7603      2.00000
     37     -20.2067      2.00000
     38     -20.1990      2.00000
     39     -20.1606      2.00000
     40     -20.1534      2.00000
     41     -19.3805      2.00000
     42     -19.3668      2.00000
     43     -19.3480      2.00000
     44     -19.3424      2.00000
     45     -19.3220      2.00000
     46     -19.3201      2.00000
     47     -19.2983      2.00000
     48     -19.2903      2.00000
     49     -17.7063      2.00000
     50     -17.7046      2.00000
     51     -17.7005      2.00000
     52     -17.7005      2.00000
     53     -17.3720      2.00000
     54     -17.3709      2.00000
     55     -17.3597      2.00000
     56     -17.3583      2.00000
     57     -16.5277      2.00000
     58     -16.5101      2.00000
     59     -16.5026      2.00000
     60     -16.4933      2.00000
     61     -15.9366      2.00000
     62     -15.9178      2.00000
     63     -15.9083      2.00000
     64     -15.8991      2.00000
     65     -15.2436      2.00000
     66     -15.2249      2.00000
     67     -15.2160      2.00000
     68     -15.2067      2.00000
     69     -14.5864      2.00000
     70     -14.5677      2.00000
     71     -14.5587      2.00000
     72     -14.5494      2.00000
     73     -13.9147      2.00000
     74     -13.8960      2.00000
     75     -13.8870      2.00000
     76     -13.8778      2.00000
     77     -13.2529      2.00000
     78     -13.2342      2.00000
     79     -13.2254      2.00000
     80     -13.2161      2.00000
     81     -12.5710      2.00000
     82     -12.5523      2.00000
     83     -12.5434      2.00000
     84     -12.5340      2.00000
     85     -12.4753      2.00000
     86     -12.4363      2.00000
     87     -12.3804      2.00000
     88     -12.3708      2.00000
     89     -12.2421      2.00000
     90     -12.2373      2.00000
     91     -12.2068      2.00000
     92     -12.1311      2.00000
     93     -12.0941      2.00000
     94     -12.0606      2.00000
     95     -11.9794      2.00000
     96     -11.9496      2.00000
     97     -11.9418      2.00000
     98     -11.9323      2.00000
     99     -11.9221      2.00000
    100     -11.9189      2.00000
    101     -11.9128      2.00000
    102     -11.8844      2.00000
    103     -11.7995      2.00000
    104     -11.7823      2.00000
    105     -11.7371      2.00000
    106     -11.7108      2.00000
    107     -11.5568      2.00000
    108     -11.5356      2.00000
    109     -11.4861      2.00000
    110     -11.4471      2.00000
    111     -11.3742      2.00000
    112     -11.3107      2.00000
    113     -11.1864      2.00000
    114     -11.1320      2.00000
    115     -11.1171      2.00000
    116     -11.0983      2.00000
    117     -11.0885      2.00000
    118     -11.0800      2.00000
    119     -11.0719      2.00000
    120     -11.0580      2.00000
    121     -10.9560      2.00000
    122     -10.9105      2.00000
    123     -10.8511      2.00000
    124     -10.8336      2.00000
    125     -10.8149      2.00000
    126     -10.8013      2.00000
    127     -10.7949      2.00000
    128     -10.7692      2.00000
    129     -10.7641      2.00000
    130     -10.6708      2.00000
    131     -10.5571      2.00000
    132     -10.5480      2.00000
    133     -10.5032      2.00000
    134     -10.4719      2.00000
    135     -10.4536      2.00000
    136     -10.4270      2.00000
    137     -10.3316      2.00000
    138     -10.2773      2.00000
    139     -10.1763      2.00000
    140     -10.1132      2.00000
    141     -10.1010      2.00000
    142     -10.0233      2.00000
    143      -9.9176      2.00000
    144      -9.8728      2.00000
    145      -9.8435      2.00000
    146      -9.8178      2.00000
    147      -9.7750      2.00000
    148      -9.7451      2.00000
    149      -9.6462      2.00000
    150      -9.5961      2.00000
    151      -9.5086      2.00000
    152      -9.4392      2.00000
    153      -9.4320      2.00000
    154      -9.3487      2.00000
    155      -9.2365      2.00000
    156      -9.2117      2.00000
    157      -9.1614      2.00000
    158      -9.1569      2.00000
    159      -9.1130      2.00000
    160      -9.0836      2.00000
    161      -8.9849      2.00000
    162      -8.9336      2.00000
    163      -8.8413      2.00000
    164      -8.7742      2.00000
    165      -8.7652      2.00000
    166      -8.6840      2.00000
    167      -8.5739      2.00000
    168      -8.5382      2.00000
    169      -8.4991      2.00000
    170      -8.4831      2.00000
    171      -8.4395      2.00000
    172      -8.4097      2.00000
    173      -8.3130      2.00000
    174      -8.2623      2.00000
    175      -8.1737      2.00000
    176      -8.1051      2.00000
    177      -8.0975      2.00000
    178      -8.0150      2.00000
    179      -7.9034      2.00000
    180      -7.8853      2.00000
    181      -7.8311      2.00000
    182      -7.8287      2.00000
    183      -7.7882      2.00000
    184      -7.7588      2.00000
    185      -7.6555      2.00000
    186      -7.6038      2.00000
    187      -7.5074      2.00000
    188      -7.4420      2.00000
    189      -7.4312      2.00000
    190      -7.3511      2.00000
    191      -7.2426      2.00000
    192      -7.1756      2.00000
    193      -7.1679      2.00000
    194      -7.1189      2.00000
    195      -7.0753      2.00000
    196      -7.0440      2.00000
    197      -6.9559      2.00000
    198      -6.9078      2.00000
    199      -6.8358      2.00000
    200      -6.7615      2.00000
    201      -6.7604      2.00000
    202      -6.6746      2.00000
    203      -6.5968      2.00000
    204      -6.5575      2.00000
    205      -6.5493      2.00000
    206      -6.5155      2.00000
    207      -6.4827      2.00000
    208      -6.4773      2.00000
    209      -6.3695      2.00000
    210      -6.3123      2.00000
    211      -6.1735      2.00000
    212      -6.1350      2.00000
    213      -6.1015      2.00000
    214      -6.0413      2.00000
    215      -5.9504      2.00000
    216      -5.8769      2.00000
    217      -5.6360      2.00000
    218      -5.5881      2.00000
    219      -5.5563      2.00000
    220      -5.5032      2.00000
    221      -5.4502      2.00000
    222      -5.4055      2.00000
    223      -5.3510      2.00000
    224      -5.3352      2.00000
    225      -5.2888      2.00000
    226      -5.2825      2.00000
    227      -5.1656      2.00000
    228      -5.1603      2.00000
    229      -5.1424      2.00000
    230      -5.1377      2.00000
    231      -4.9760      1.99831
    232      -4.9542      1.99539
    233      -4.9477      1.99387
    234      -4.9453      1.99322
    235      -4.8847      1.93556
    236      -4.8729      1.90750
    237      -4.8392      1.77220
    238      -4.8334      1.73919
    239      -4.8320      1.73037
    240      -4.8093      1.56637
    241      -4.8074      1.55076
    242      -4.5975      0.02700
    243      -4.5504      0.00401
    244      -4.4313      0.00001
    245      -4.3233      0.00000
    246      -4.3087      0.00000
    247      -4.2041      0.00000
    248      -4.1903      0.00000
    249      -3.9966      0.00000
    250      -3.7787      0.00000
    251      -3.7401      0.00000
    252      -3.7241      0.00000
    253      -3.6326      0.00000
    254      -3.6085      0.00000
    255      -3.4617      0.00000
    256      -3.4487      0.00000
    257      -3.4195      0.00000
    258      -3.3420      0.00000
    259      -3.1461      0.00000
    260      -3.0729      0.00000
    261      -3.0036      0.00000
    262      -2.9985      0.00000
    263      -2.9590      0.00000
    264      -2.8629      0.00000
    265      -2.8230      0.00000
    266      -2.7159      0.00000
    267      -2.6812      0.00000
    268      -2.6716      0.00000
    269      -2.6520      0.00000
    270      -2.6252      0.00000
    271      -2.5352      0.00000
    272      -2.4767      0.00000
    273      -2.4548      0.00000
    274      -2.3903      0.00000
    275      -2.3201      0.00000
    276      -2.3025      0.00000
    277      -2.2836      0.00000
    278      -2.2100      0.00000
    279      -2.1481      0.00000
    280      -2.1445      0.00000
    281      -2.0964      0.00000
    282      -2.0367      0.00000
    283      -2.0199      0.00000
    284      -1.9664      0.00000
    285      -1.9623      0.00000
    286      -1.9374      0.00000
    287      -1.9227      0.00000
    288      -1.8337      0.00000
    289      -1.8232      0.00000
    290      -1.7997      0.00000
    291      -1.6896      0.00000
    292      -1.6474      0.00000
    293      -1.5939      0.00000
    294      -1.5076      0.00000
    295      -1.4970      0.00000
    296      -1.4707      0.00000
    297      -1.4666      0.00000
    298      -1.4300      0.00000
    299      -1.3446      0.00000
    300      -1.3289      0.00000
    301      -1.2651      0.00000
    302      -1.2473      0.00000
    303      -1.1796      0.00000
    304      -1.1276      0.00000
    305      -1.1059      0.00000
    306      -1.0002      0.00000
    307      -0.9946      0.00000
    308      -0.9840      0.00000
    309      -0.9573      0.00000
    310      -0.9316      0.00000
    311      -0.8112      0.00000
    312      -0.7594      0.00000
    313      -0.7138      0.00000
    314      -0.6802      0.00000
    315      -0.6647      0.00000
    316      -0.6173      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0036      2.00000
      2     -25.9829      2.00000
      3     -25.9626      2.00000
      4     -25.9393      2.00000
      5     -25.6373      2.00000
      6     -25.6161      2.00000
      7     -25.5956      2.00000
      8     -25.5751      2.00000
      9     -24.8070      2.00000
     10     -24.7863      2.00000
     11     -24.7661      2.00000
     12     -24.7446      2.00000
     13     -24.1780      2.00000
     14     -24.1571      2.00000
     15     -24.1368      2.00000
     16     -24.1156      2.00000
     17     -23.4978      2.00000
     18     -23.4770      2.00000
     19     -23.4568      2.00000
     20     -23.4355      2.00000
     21     -22.8350      2.00000
     22     -22.8143      2.00000
     23     -22.7940      2.00000
     24     -22.7727      2.00000
     25     -22.1647      2.00000
     26     -22.1439      2.00000
     27     -22.1236      2.00000
     28     -22.1024      2.00000
     29     -21.5035      2.00000
     30     -21.4828      2.00000
     31     -21.4625      2.00000
     32     -21.4412      2.00000
     33     -20.8179      2.00000
     34     -20.7972      2.00000
     35     -20.7770      2.00000
     36     -20.7556      2.00000
     37     -20.2111      2.00000
     38     -20.1902      2.00000
     39     -20.1698      2.00000
     40     -20.1486      2.00000
     41     -19.3810      2.00000
     42     -19.3656      2.00000
     43     -19.3499      2.00000
     44     -19.3414      2.00000
     45     -19.3219      2.00000
     46     -19.3196      2.00000
     47     -19.2991      2.00000
     48     -19.2900      2.00000
     49     -17.7078      2.00000
     50     -17.7026      2.00000
     51     -17.7010      2.00000
     52     -17.7005      2.00000
     53     -17.3696      2.00000
     54     -17.3679      2.00000
     55     -17.3619      2.00000
     56     -17.3615      2.00000
     57     -16.5254      2.00000
     58     -16.5107      2.00000
     59     -16.5008      2.00000
     60     -16.4969      2.00000
     61     -15.9343      2.00000
     62     -15.9183      2.00000
     63     -15.9070      2.00000
     64     -15.9024      2.00000
     65     -15.2410      2.00000
     66     -15.2256      2.00000
     67     -15.2147      2.00000
     68     -15.2099      2.00000
     69     -14.5839      2.00000
     70     -14.5684      2.00000
     71     -14.5573      2.00000
     72     -14.5525      2.00000
     73     -13.9122      2.00000
     74     -13.8968      2.00000
     75     -13.8857      2.00000
     76     -13.8809      2.00000
     77     -13.2504      2.00000
     78     -13.2350      2.00000
     79     -13.2240      2.00000
     80     -13.2193      2.00000
     81     -12.5685      2.00000
     82     -12.5531      2.00000
     83     -12.5420      2.00000
     84     -12.5371      2.00000
     85     -12.4642      2.00000
     86     -12.4310      2.00000
     87     -12.4134      2.00000
     88     -12.3690      2.00000
     89     -12.3026      2.00000
     90     -12.1605      2.00000
     91     -12.1598      2.00000
     92     -12.1404      2.00000
     93     -12.0619      2.00000
     94     -12.0292      2.00000
     95     -12.0021      2.00000
     96     -11.9761      2.00000
     97     -11.9509      2.00000
     98     -11.9471      2.00000
     99     -11.9307      2.00000
    100     -11.9203      2.00000
    101     -11.9163      2.00000
    102     -11.8824      2.00000
    103     -11.8622      2.00000
    104     -11.8315      2.00000
    105     -11.6669      2.00000
    106     -11.6645      2.00000
    107     -11.5448      2.00000
    108     -11.5440      2.00000
    109     -11.4819      2.00000
    110     -11.4512      2.00000
    111     -11.4431      2.00000
    112     -11.2669      2.00000
    113     -11.1913      2.00000
    114     -11.1225      2.00000
    115     -11.1150      2.00000
    116     -11.1005      2.00000
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    120     -11.0723      2.00000
    121     -10.9911      2.00000
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    123     -10.8307      2.00000
    124     -10.8163      2.00000
    125     -10.8027      2.00000
    126     -10.7999      2.00000
    127     -10.7993      2.00000
    128     -10.7951      2.00000
    129     -10.7518      2.00000
    130     -10.6886      2.00000
    131     -10.6336      2.00000
    132     -10.5581      2.00000
    133     -10.4959      2.00000
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    144      -9.8766      2.00000
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    150      -9.5261      2.00000
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    160      -9.0917      2.00000
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    168      -8.5418      2.00000
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    182      -7.7926      2.00000
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    186      -7.5332      2.00000
    187      -7.4701      2.00000
    188      -7.4670      2.00000
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    190      -7.3647      2.00000
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    192      -7.1806      2.00000
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    194      -7.1095      2.00000
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    200      -6.7918      2.00000
    201      -6.7449      2.00000
    202      -6.6907      2.00000
    203      -6.6389      2.00000
    204      -6.5974      2.00000
    205      -6.5446      2.00000
    206      -6.5147      2.00000
    207      -6.4973      2.00000
    208      -6.4304      2.00000
    209      -6.4007      2.00000
    210      -6.2414      2.00000
    211      -6.1548      2.00000
    212      -6.1458      2.00000
    213      -6.0964      2.00000
    214      -6.0487      2.00000
    215      -6.0339      2.00000
    216      -5.8296      2.00000
    217      -5.6466      2.00000
    218      -5.5757      2.00000
    219      -5.5422      2.00000
    220      -5.5371      2.00000
    221      -5.4812      2.00000
    222      -5.3561      2.00000
    223      -5.3265      2.00000
    224      -5.3130      2.00000
    225      -5.3015      2.00000
    226      -5.2952      2.00000
    227      -5.1913      2.00000
    228      -5.1630      2.00000
    229      -5.1316      2.00000
    230      -5.1214      2.00000
    231      -5.0358      1.99993
    232      -4.9548      1.99550
    233      -4.9411      1.99189
    234      -4.9017      1.96341
    235      -4.8957      1.95509
    236      -4.8842      1.93463
    237      -4.8543      1.84438
    238      -4.8326      1.73427
    239      -4.8288      1.71028
    240      -4.8060      1.53885
    241      -4.7850      1.33968
    242      -4.5655      0.00770
    243      -4.5157      0.00076
    244      -4.4962      0.00027
    245      -4.4279      0.00000
    246      -4.2571      0.00000
    247      -4.2041      0.00000
    248      -4.1913      0.00000
    249      -3.8440      0.00000
    250      -3.8217      0.00000
    251      -3.7578      0.00000
    252      -3.7385      0.00000
    253      -3.6324      0.00000
    254      -3.6051      0.00000
    255      -3.5169      0.00000
    256      -3.4872      0.00000
    257      -3.4256      0.00000
    258      -3.3467      0.00000
    259      -3.1745      0.00000
    260      -3.0502      0.00000
    261      -3.0348      0.00000
    262      -2.8689      0.00000
    263      -2.8402      0.00000
    264      -2.8141      0.00000
    265      -2.7862      0.00000
    266      -2.7564      0.00000
    267      -2.7467      0.00000
    268      -2.7232      0.00000
    269      -2.6173      0.00000
    270      -2.5790      0.00000
    271      -2.5725      0.00000
    272      -2.5002      0.00000
    273      -2.4385      0.00000
    274      -2.3820      0.00000
    275      -2.3741      0.00000
    276      -2.3404      0.00000
    277      -2.3138      0.00000
    278      -2.3098      0.00000
    279      -2.1705      0.00000
    280      -2.1069      0.00000
    281      -2.0935      0.00000
    282      -2.0849      0.00000
    283      -2.0533      0.00000
    284      -2.0370      0.00000
    285      -1.9904      0.00000
    286      -1.9413      0.00000
    287      -1.9097      0.00000
    288      -1.8198      0.00000
    289      -1.8161      0.00000
    290      -1.7178      0.00000
    291      -1.7167      0.00000
    292      -1.5518      0.00000
    293      -1.5508      0.00000
    294      -1.4848      0.00000
    295      -1.4288      0.00000
    296      -1.4265      0.00000
    297      -1.4041      0.00000
    298      -1.3811      0.00000
    299      -1.3193      0.00000
    300      -1.2858      0.00000
    301      -1.2396      0.00000
    302      -1.1999      0.00000
    303      -1.1554      0.00000
    304      -1.1482      0.00000
    305      -1.1222      0.00000
    306      -1.0921      0.00000
    307      -1.0526      0.00000
    308      -0.8228      0.00000
    309      -0.7903      0.00000
    310      -0.7872      0.00000
    311      -0.7839      0.00000
    312      -0.7742      0.00000
    313      -0.7529      0.00000
    314      -0.7497      0.00000
    315      -0.7135      0.00000
    316      -0.6974      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0069      2.00000
      2     -25.9722      2.00000
      3     -25.9713      2.00000
      4     -25.9381      2.00000
      5     -25.6379      2.00000
      6     -25.6067      2.00000
      7     -25.6061      2.00000
      8     -25.5734      2.00000
      9     -24.8088      2.00000
     10     -24.7761      2.00000
     11     -24.7760      2.00000
     12     -24.7431      2.00000
     13     -24.1794      2.00000
     14     -24.1471      2.00000
     15     -24.1470      2.00000
     16     -24.1141      2.00000
     17     -23.4994      2.00000
     18     -23.4669      2.00000
     19     -23.4668      2.00000
     20     -23.4339      2.00000
     21     -22.8366      2.00000
     22     -22.8042      2.00000
     23     -22.8041      2.00000
     24     -22.7712      2.00000
     25     -22.1662      2.00000
     26     -22.1338      2.00000
     27     -22.1337      2.00000
     28     -22.1008      2.00000
     29     -21.5051      2.00000
     30     -21.4727      2.00000
     31     -21.4726      2.00000
     32     -21.4397      2.00000
     33     -20.8196      2.00000
     34     -20.7870      2.00000
     35     -20.7870      2.00000
     36     -20.7541      2.00000
     37     -20.2124      2.00000
     38     -20.1802      2.00000
     39     -20.1800      2.00000
     40     -20.1470      2.00000
     41     -19.3906      2.00000
     42     -19.3550      2.00000
     43     -19.3477      2.00000
     44     -19.3339      2.00000
     45     -19.3233      2.00000
     46     -19.3201      2.00000
     47     -19.3122      2.00000
     48     -19.2856      2.00000
     49     -17.7081      2.00000
     50     -17.7011      2.00000
     51     -17.7009      2.00000
     52     -17.7008      2.00000
     53     -17.3662      2.00000
     54     -17.3661      2.00000
     55     -17.3659      2.00000
     56     -17.3638      2.00000
     57     -16.5203      2.00000
     58     -16.5113      2.00000
     59     -16.5102      2.00000
     60     -16.4918      2.00000
     61     -15.9288      2.00000
     62     -15.9187      2.00000
     63     -15.9171      2.00000
     64     -15.8974      2.00000
     65     -15.2355      2.00000
     66     -15.2263      2.00000
     67     -15.2247      2.00000
     68     -15.2047      2.00000
     69     -14.5784      2.00000
     70     -14.5690      2.00000
     71     -14.5674      2.00000
     72     -14.5473      2.00000
     73     -13.9067      2.00000
     74     -13.8974      2.00000
     75     -13.8958      2.00000
     76     -13.8757      2.00000
     77     -13.2449      2.00000
     78     -13.2357      2.00000
     79     -13.2341      2.00000
     80     -13.2141      2.00000
     81     -12.5630      2.00000
     82     -12.5538      2.00000
     83     -12.5522      2.00000
     84     -12.5318      2.00000
     85     -12.4584      2.00000
     86     -12.4487      2.00000
     87     -12.4283      2.00000
     88     -12.3648      2.00000
     89     -12.3305      2.00000
     90     -12.2059      2.00000
     91     -12.1226      2.00000
     92     -12.1163      2.00000
     93     -12.0821      2.00000
     94     -11.9771      2.00000
     95     -11.9707      2.00000
     96     -11.9689      2.00000
     97     -11.9415      2.00000
     98     -11.9406      2.00000
     99     -11.9331      2.00000
    100     -11.9291      2.00000
    101     -11.9126      2.00000
    102     -11.9112      2.00000
    103     -11.8753      2.00000
    104     -11.8443      2.00000
    105     -11.6440      2.00000
    106     -11.5774      2.00000
    107     -11.5660      2.00000
    108     -11.5593      2.00000
    109     -11.4933      2.00000
    110     -11.4890      2.00000
    111     -11.4714      2.00000
    112     -11.2580      2.00000
    113     -11.1826      2.00000
    114     -11.1259      2.00000
    115     -11.1173      2.00000
    116     -11.1103      2.00000
    117     -11.0946      2.00000
    118     -11.0939      2.00000
    119     -11.0663      2.00000
    120     -11.0525      2.00000
    121     -11.0033      2.00000
    122     -10.8424      2.00000
    123     -10.8243      2.00000
    124     -10.8163      2.00000
    125     -10.8128      2.00000
    126     -10.7906      2.00000
    127     -10.7644      2.00000
    128     -10.7593      2.00000
    129     -10.7247      2.00000
    130     -10.7211      2.00000
    131     -10.7145      2.00000
    132     -10.5407      2.00000
    133     -10.4929      2.00000
    134     -10.4878      2.00000
    135     -10.4277      2.00000
    136     -10.3958      2.00000
    137     -10.3748      2.00000
    138     -10.1730      2.00000
    139     -10.1209      2.00000
    140     -10.1168      2.00000
    141     -10.0788      2.00000
    142     -10.0722      2.00000
    143     -10.0661      2.00000
    144      -9.8630      2.00000
    145      -9.8102      2.00000
    146      -9.8030      2.00000
    147      -9.7853      2.00000
    148      -9.7332      2.00000
    149      -9.6893      2.00000
    150      -9.5040      2.00000
    151      -9.4425      2.00000
    152      -9.4387      2.00000
    153      -9.4030      2.00000
    154      -9.3960      2.00000
    155      -9.3945      2.00000
    156      -9.2000      2.00000
    157      -9.1489      2.00000
    158      -9.1421      2.00000
    159      -9.1053      2.00000
    160      -9.0684      2.00000
    161      -9.0277      2.00000
    162      -8.8373      2.00000
    163      -8.7789      2.00000
    164      -8.7749      2.00000
    165      -8.7388      2.00000
    166      -8.7320      2.00000
    167      -8.7285      2.00000
    168      -8.5277      2.00000
    169      -8.4750      2.00000
    170      -8.4680      2.00000
    171      -8.4416      2.00000
    172      -8.3968      2.00000
    173      -8.3557      2.00000
    174      -8.1692      2.00000
    175      -8.1089      2.00000
    176      -8.1051      2.00000
    177      -8.0693      2.00000
    178      -8.0621      2.00000
    179      -8.0607      2.00000
    180      -7.8728      2.00000
    181      -7.8242      2.00000
    182      -7.8173      2.00000
    183      -7.7743      2.00000
    184      -7.7416      2.00000
    185      -7.6984      2.00000
    186      -7.5039      2.00000
    187      -7.4474      2.00000
    188      -7.4431      2.00000
    189      -7.4067      2.00000
    190      -7.4004      2.00000
    191      -7.3942      2.00000
    192      -7.1680      2.00000
    193      -7.1106      2.00000
    194      -7.1080      2.00000
    195      -7.1030      2.00000
    196      -7.0346      2.00000
    197      -6.9955      2.00000
    198      -6.8291      2.00000
    199      -6.7637      2.00000
    200      -6.7605      2.00000
    201      -6.7250      2.00000
    202      -6.7239      2.00000
    203      -6.7151      2.00000
    204      -6.5804      2.00000
    205      -6.5441      2.00000
    206      -6.5390      2.00000
    207      -6.4798      2.00000
    208      -6.4133      2.00000
    209      -6.4084      2.00000
    210      -6.1762      2.00000
    211      -6.1515      2.00000
    212      -6.1443      2.00000
    213      -6.0962      2.00000
    214      -6.0950      2.00000
    215      -6.0701      2.00000
    216      -5.8150      2.00000
    217      -5.6408      2.00000
    218      -5.5671      2.00000
    219      -5.5544      2.00000
    220      -5.5460      2.00000
    221      -5.4896      2.00000
    222      -5.3200      2.00000
    223      -5.3167      2.00000
    224      -5.3049      2.00000
    225      -5.3021      2.00000
    226      -5.2608      2.00000
    227      -5.2165      2.00000
    228      -5.1638      2.00000
    229      -5.1257      2.00000
    230      -5.1058      2.00000
    231      -5.1026      2.00000
    232      -4.9547      1.99548
    233      -4.9273      1.98578
    234      -4.9259      1.98500
    235      -4.8891      1.94405
    236      -4.8609      1.86972
    237      -4.8601      1.86674
    238      -4.8392      1.77212
    239      -4.8360      1.75435
    240      -4.7830      1.31866
    241      -4.7757      1.24177
    242      -4.5712      0.00978
    243      -4.5588      0.00578
    244      -4.5231      0.00110
    245      -4.4143      0.00000
    246      -4.1895      0.00000
    247      -4.1498      0.00000
    248      -4.1410      0.00000
    249      -3.9476      0.00000
    250      -3.7969      0.00000
    251      -3.7418      0.00000
    252      -3.7281      0.00000
    253      -3.6772      0.00000
    254      -3.6020      0.00000
    255      -3.5833      0.00000
    256      -3.5269      0.00000
    257      -3.4502      0.00000
    258      -3.2904      0.00000
    259      -3.2443      0.00000
    260      -3.1346      0.00000
    261      -3.0945      0.00000
    262      -3.0286      0.00000
    263      -2.7958      0.00000
    264      -2.7751      0.00000
    265      -2.7697      0.00000
    266      -2.7393      0.00000
    267      -2.6747      0.00000
    268      -2.6617      0.00000
    269      -2.5954      0.00000
    270      -2.5587      0.00000
    271      -2.5576      0.00000
    272      -2.4211      0.00000
    273      -2.3990      0.00000
    274      -2.3645      0.00000
    275      -2.3507      0.00000
    276      -2.3052      0.00000
    277      -2.2836      0.00000
    278      -2.2012      0.00000
    279      -2.1290      0.00000
    280      -2.1240      0.00000
    281      -2.0924      0.00000
    282      -2.0734      0.00000
    283      -2.0712      0.00000
    284      -2.0297      0.00000
    285      -2.0276      0.00000
    286      -2.0183      0.00000
    287      -1.8644      0.00000
    288      -1.8602      0.00000
    289      -1.7793      0.00000
    290      -1.7426      0.00000
    291      -1.6922      0.00000
    292      -1.4543      0.00000
    293      -1.4228      0.00000
    294      -1.4007      0.00000
    295      -1.3911      0.00000
    296      -1.3884      0.00000
    297      -1.3740      0.00000
    298      -1.3517      0.00000
    299      -1.3300      0.00000
    300      -1.3271      0.00000
    301      -1.1476      0.00000
    302      -1.1357      0.00000
    303      -1.0777      0.00000
    304      -1.0241      0.00000
    305      -1.0086      0.00000
    306      -0.9893      0.00000
    307      -0.9447      0.00000
    308      -0.8701      0.00000
    309      -0.8006      0.00000
    310      -0.7750      0.00000
    311      -0.7520      0.00000
    312      -0.7491      0.00000
    313      -0.7324      0.00000
    314      -0.6903      0.00000
    315      -0.6810      0.00000
    316      -0.6394      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0007      2.00000
      2     -25.9920      2.00000
      3     -25.9513      2.00000
      4     -25.9445      2.00000
      5     -25.6316      2.00000
      6     -25.6252      2.00000
      7     -25.5874      2.00000
      8     -25.5798      2.00000
      9     -24.8026      2.00000
     10     -24.7952      2.00000
     11     -24.7566      2.00000
     12     -24.7495      2.00000
     13     -24.1732      2.00000
     14     -24.1661      2.00000
     15     -24.1277      2.00000
     16     -24.1204      2.00000
     17     -23.4932      2.00000
     18     -23.4860      2.00000
     19     -23.4476      2.00000
     20     -23.4403      2.00000
     21     -22.8304      2.00000
     22     -22.8232      2.00000
     23     -22.7848      2.00000
     24     -22.7775      2.00000
     25     -22.1601      2.00000
     26     -22.1529      2.00000
     27     -22.1144      2.00000
     28     -22.1072      2.00000
     29     -21.4989      2.00000
     30     -21.4917      2.00000
     31     -21.4533      2.00000
     32     -21.4460      2.00000
     33     -20.8134      2.00000
     34     -20.8061      2.00000
     35     -20.7677      2.00000
     36     -20.7605      2.00000
     37     -20.2062      2.00000
     38     -20.1992      2.00000
     39     -20.1608      2.00000
     40     -20.1534      2.00000
     41     -19.3857      2.00000
     42     -19.3730      2.00000
     43     -19.3288      2.00000
     44     -19.3283      2.00000
     45     -19.3280      2.00000
     46     -19.3277      2.00000
     47     -19.3047      2.00000
     48     -19.2922      2.00000
     49     -17.7060      2.00000
     50     -17.7040      2.00000
     51     -17.7004      2.00000
     52     -17.6999      2.00000
     53     -17.3680      2.00000
     54     -17.3667      2.00000
     55     -17.3650      2.00000
     56     -17.3630      2.00000
     57     -16.5191      2.00000
     58     -16.5171      2.00000
     59     -16.5025      2.00000
     60     -16.4946      2.00000
     61     -15.9271      2.00000
     62     -15.9252      2.00000
     63     -15.9090      2.00000
     64     -15.9007      2.00000
     65     -15.2343      2.00000
     66     -15.2321      2.00000
     67     -15.2166      2.00000
     68     -15.2081      2.00000
     69     -14.5771      2.00000
     70     -14.5749      2.00000
     71     -14.5593      2.00000
     72     -14.5508      2.00000
     73     -13.9054      2.00000
     74     -13.9032      2.00000
     75     -13.8877      2.00000
     76     -13.8791      2.00000
     77     -13.2436      2.00000
     78     -13.2414      2.00000
     79     -13.2261      2.00000
     80     -13.2175      2.00000
     81     -12.5618      2.00000
     82     -12.5595      2.00000
     83     -12.5442      2.00000
     84     -12.5355      2.00000
     85     -12.4815      2.00000
     86     -12.4746      2.00000
     87     -12.3881      2.00000
     88     -12.3660      2.00000
     89     -12.2617      2.00000
     90     -12.2135      2.00000
     91     -12.1877      2.00000
     92     -12.1453      2.00000
     93     -12.1006      2.00000
     94     -12.0798      2.00000
     95     -11.9407      2.00000
     96     -11.9382      2.00000
     97     -11.9372      2.00000
     98     -11.9238      2.00000
     99     -11.9149      2.00000
    100     -11.9139      2.00000
    101     -11.9067      2.00000
    102     -11.8958      2.00000
    103     -11.7886      2.00000
    104     -11.7767      2.00000
    105     -11.7291      2.00000
    106     -11.7053      2.00000
    107     -11.5491      2.00000
    108     -11.5253      2.00000
    109     -11.4831      2.00000
    110     -11.4793      2.00000
    111     -11.3924      2.00000
    112     -11.3235      2.00000
    113     -11.1654      2.00000
    114     -11.1622      2.00000
    115     -11.1087      2.00000
    116     -11.1069      2.00000
    117     -11.0838      2.00000
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    120     -11.0571      2.00000
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    122     -10.9009      2.00000
    123     -10.8367      2.00000
    124     -10.8229      2.00000
    125     -10.8206      2.00000
    126     -10.8044      2.00000
    127     -10.7955      2.00000
    128     -10.7868      2.00000
    129     -10.7339      2.00000
    130     -10.7104      2.00000
    131     -10.5479      2.00000
    132     -10.5258      2.00000
    133     -10.5253      2.00000
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    135     -10.4514      2.00000
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    140     -10.1255      2.00000
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    150      -9.5884      2.00000
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    160      -9.0791      2.00000
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    167      -8.5773      2.00000
    168      -8.5099      2.00000
    169      -8.5089      2.00000
    170      -8.5057      2.00000
    171      -8.4349      2.00000
    172      -8.4058      2.00000
    173      -8.3115      2.00000
    174      -8.2549      2.00000
    175      -8.1624      2.00000
    176      -8.1201      2.00000
    177      -8.0695      2.00000
    178      -8.0505      2.00000
    179      -7.9065      2.00000
    180      -7.8566      2.00000
    181      -7.8564      2.00000
    182      -7.8355      2.00000
    183      -7.7838      2.00000
    184      -7.7540      2.00000
    185      -7.6531      2.00000
    186      -7.5959      2.00000
    187      -7.4967      2.00000
    188      -7.4554      2.00000
    189      -7.4034      2.00000
    190      -7.3860      2.00000
    191      -7.2461      2.00000
    192      -7.1739      2.00000
    193      -7.1480      2.00000
    194      -7.1455      2.00000
    195      -7.0705      2.00000
    196      -7.0414      2.00000
    197      -6.9551      2.00000
    198      -6.9015      2.00000
    199      -6.8233      2.00000
    200      -6.7793      2.00000
    201      -6.7325      2.00000
    202      -6.7105      2.00000
    203      -6.5701      2.00000
    204      -6.5672      2.00000
    205      -6.5607      2.00000
    206      -6.5051      2.00000
    207      -6.5015      2.00000
    208      -6.4657      2.00000
    209      -6.3617      2.00000
    210      -6.3053      2.00000
    211      -6.1668      2.00000
    212      -6.1362      2.00000
    213      -6.0817      2.00000
    214      -6.0734      2.00000
    215      -5.9561      2.00000
    216      -5.8825      2.00000
    217      -5.6069      2.00000
    218      -5.5987      2.00000
    219      -5.5572      2.00000
    220      -5.5320      2.00000
    221      -5.4612      2.00000
    222      -5.4180      2.00000
    223      -5.3237      2.00000
    224      -5.2958      2.00000
    225      -5.2883      2.00000
    226      -5.2505      2.00000
    227      -5.1659      2.00000
    228      -5.1606      2.00000
    229      -5.1585      2.00000
    230      -5.1376      2.00000
    231      -5.0021      1.99955
    232      -4.9532      1.99518
    233      -4.9502      1.99450
    234      -4.9406      1.99172
    235      -4.8697      1.89857
    236      -4.8549      1.84693
    237      -4.8499      1.82527
    238      -4.8499      1.82522
    239      -4.8414      1.78377
    240      -4.8230      1.67152
    241      -4.7137      0.56961
    242      -4.6955      0.40884
    243      -4.4993      0.00032
    244      -4.4184      0.00000
    245      -4.4131      0.00000
    246      -4.3347      0.00000
    247      -4.1067      0.00000
    248      -4.0949      0.00000
    249      -3.9373      0.00000
    250      -3.8049      0.00000
    251      -3.7140      0.00000
    252      -3.6748      0.00000
    253      -3.6744      0.00000
    254      -3.6735      0.00000
    255      -3.5302      0.00000
    256      -3.5296      0.00000
    257      -3.5024      0.00000
    258      -3.4877      0.00000
    259      -3.2195      0.00000
    260      -3.0262      0.00000
    261      -2.9411      0.00000
    262      -2.9349      0.00000
    263      -2.8873      0.00000
    264      -2.8685      0.00000
    265      -2.8259      0.00000
    266      -2.7868      0.00000
    267      -2.7173      0.00000
    268      -2.7057      0.00000
    269      -2.6762      0.00000
    270      -2.6716      0.00000
    271      -2.5518      0.00000
    272      -2.4789      0.00000
    273      -2.4042      0.00000
    274      -2.3700      0.00000
    275      -2.3420      0.00000
    276      -2.2566      0.00000
    277      -2.2451      0.00000
    278      -2.2167      0.00000
    279      -2.1890      0.00000
    280      -2.1819      0.00000
    281      -2.1082      0.00000
    282      -2.0862      0.00000
    283      -2.0665      0.00000
    284      -2.0237      0.00000
    285      -1.8691      0.00000
    286      -1.8096      0.00000
    287      -1.7962      0.00000
    288      -1.6869      0.00000
    289      -1.6590      0.00000
    290      -1.6311      0.00000
    291      -1.5683      0.00000
    292      -1.5098      0.00000
    293      -1.4907      0.00000
    294      -1.4348      0.00000
    295      -1.4046      0.00000
    296      -1.3957      0.00000
    297      -1.3537      0.00000
    298      -1.3513      0.00000
    299      -1.2728      0.00000
    300      -1.2706      0.00000
    301      -1.2161      0.00000
    302      -1.1633      0.00000
    303      -1.0902      0.00000
    304      -1.0689      0.00000
    305      -0.9975      0.00000
    306      -0.9723      0.00000
    307      -0.9409      0.00000
    308      -0.9099      0.00000
    309      -0.8704      0.00000
    310      -0.8372      0.00000
    311      -0.7705      0.00000
    312      -0.7417      0.00000
    313      -0.7291      0.00000
    314      -0.6748      0.00000
    315      -0.6554      0.00000
    316      -0.6401      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9980      2.00000
      2     -25.9942      2.00000
      3     -25.9529      2.00000
      4     -25.9433      2.00000
      5     -25.6331      2.00000
      6     -25.6240      2.00000
      7     -25.5867      2.00000
      8     -25.5802      2.00000
      9     -24.8022      2.00000
     10     -24.7956      2.00000
     11     -24.7570      2.00000
     12     -24.7492      2.00000
     13     -24.1734      2.00000
     14     -24.1661      2.00000
     15     -24.1278      2.00000
     16     -24.1203      2.00000
     17     -23.4932      2.00000
     18     -23.4861      2.00000
     19     -23.4477      2.00000
     20     -23.4402      2.00000
     21     -22.8304      2.00000
     22     -22.8232      2.00000
     23     -22.7849      2.00000
     24     -22.7774      2.00000
     25     -22.1601      2.00000
     26     -22.1529      2.00000
     27     -22.1146      2.00000
     28     -22.1070      2.00000
     29     -21.4989      2.00000
     30     -21.4917      2.00000
     31     -21.4534      2.00000
     32     -21.4459      2.00000
     33     -20.8133      2.00000
     34     -20.8063      2.00000
     35     -20.7679      2.00000
     36     -20.7603      2.00000
     37     -20.2066      2.00000
     38     -20.1989      2.00000
     39     -20.1607      2.00000
     40     -20.1535      2.00000
     41     -19.3825      2.00000
     42     -19.3708      2.00000
     43     -19.3437      2.00000
     44     -19.3398      2.00000
     45     -19.3179      2.00000
     46     -19.3166      2.00000
     47     -19.3039      2.00000
     48     -19.2932      2.00000
     49     -17.7060      2.00000
     50     -17.7043      2.00000
     51     -17.7003      2.00000
     52     -17.7003      2.00000
     53     -17.3724      2.00000
     54     -17.3711      2.00000
     55     -17.3601      2.00000
     56     -17.3584      2.00000
     57     -16.5273      2.00000
     58     -16.5095      2.00000
     59     -16.5029      2.00000
     60     -16.4938      2.00000
     61     -15.9360      2.00000
     62     -15.9169      2.00000
     63     -15.9089      2.00000
     64     -15.9000      2.00000
     65     -15.2430      2.00000
     66     -15.2240      2.00000
     67     -15.2165      2.00000
     68     -15.2075      2.00000
     69     -14.5858      2.00000
     70     -14.5668      2.00000
     71     -14.5592      2.00000
     72     -14.5502      2.00000
     73     -13.9141      2.00000
     74     -13.8951      2.00000
     75     -13.8876      2.00000
     76     -13.8785      2.00000
     77     -13.2524      2.00000
     78     -13.2334      2.00000
     79     -13.2260      2.00000
     80     -13.2169      2.00000
     81     -12.5704      2.00000
     82     -12.5515      2.00000
     83     -12.5440      2.00000
     84     -12.5349      2.00000
     85     -12.4860      2.00000
     86     -12.4548      2.00000
     87     -12.3764      2.00000
     88     -12.3487      2.00000
     89     -12.2737      2.00000
     90     -12.2361      2.00000
     91     -12.2044      2.00000
     92     -12.1319      2.00000
     93     -12.1052      2.00000
     94     -12.0846      2.00000
     95     -11.9541      2.00000
     96     -11.9489      2.00000
     97     -11.9315      2.00000
     98     -11.9232      2.00000
     99     -11.9183      2.00000
    100     -11.9134      2.00000
    101     -11.8951      2.00000
    102     -11.8866      2.00000
    103     -11.7947      2.00000
    104     -11.7779      2.00000
    105     -11.7248      2.00000
    106     -11.7063      2.00000
    107     -11.5532      2.00000
    108     -11.5332      2.00000
    109     -11.4961      2.00000
    110     -11.4568      2.00000
    111     -11.3869      2.00000
    112     -11.3172      2.00000
    113     -11.1876      2.00000
    114     -11.1351      2.00000
    115     -11.1171      2.00000
    116     -11.0982      2.00000
    117     -11.0860      2.00000
    118     -11.0803      2.00000
    119     -11.0722      2.00000
    120     -11.0499      2.00000
    121     -10.9556      2.00000
    122     -10.9073      2.00000
    123     -10.8600      2.00000
    124     -10.8322      2.00000
    125     -10.8129      2.00000
    126     -10.8023      2.00000
    127     -10.7965      2.00000
    128     -10.7701      2.00000
    129     -10.7680      2.00000
    130     -10.6746      2.00000
    131     -10.5508      2.00000
    132     -10.5491      2.00000
    133     -10.5013      2.00000
    134     -10.4736      2.00000
    135     -10.4499      2.00000
    136     -10.4211      2.00000
    137     -10.3297      2.00000
    138     -10.2723      2.00000
    139     -10.1811      2.00000
    140     -10.1151      2.00000
    141     -10.1041      2.00000
    142     -10.0264      2.00000
    143      -9.9211      2.00000
    144      -9.8703      2.00000
    145      -9.8458      2.00000
    146      -9.8179      2.00000
    147      -9.7720      2.00000
    148      -9.7383      2.00000
    149      -9.6453      2.00000
    150      -9.5921      2.00000
    151      -9.5145      2.00000
    152      -9.4416      2.00000
    153      -9.4344      2.00000
    154      -9.3516      2.00000
    155      -9.2391      2.00000
    156      -9.2083      2.00000
    157      -9.1635      2.00000
    158      -9.1564      2.00000
    159      -9.1099      2.00000
    160      -9.0770      2.00000
    161      -8.9837      2.00000
    162      -8.9293      2.00000
    163      -8.8469      2.00000
    164      -8.7765      2.00000
    165      -8.7678      2.00000
    166      -8.6868      2.00000
    167      -8.5768      2.00000
    168      -8.5352      2.00000
    169      -8.5012      2.00000
    170      -8.4828      2.00000
    171      -8.4365      2.00000
    172      -8.4031      2.00000
    173      -8.3119      2.00000
    174      -8.2582      2.00000
    175      -8.1795      2.00000
    176      -8.1075      2.00000
    177      -8.1001      2.00000
    178      -8.0181      2.00000
    179      -7.9062      2.00000
    180      -7.8819      2.00000
    181      -7.8309      2.00000
    182      -7.8307      2.00000
    183      -7.7850      2.00000
    184      -7.7525      2.00000
    185      -7.6540      2.00000
    186      -7.5992      2.00000
    187      -7.5127      2.00000
    188      -7.4441      2.00000
    189      -7.4337      2.00000
    190      -7.3536      2.00000
    191      -7.2456      2.00000
    192      -7.1732      2.00000
    193      -7.1698      2.00000
    194      -7.1190      2.00000
    195      -7.0725      2.00000
    196      -7.0364      2.00000
    197      -6.9555      2.00000
    198      -6.9044      2.00000
    199      -6.8427      2.00000
    200      -6.7645      2.00000
    201      -6.7631      2.00000
    202      -6.6793      2.00000
    203      -6.5905      2.00000
    204      -6.5600      2.00000
    205      -6.5471      2.00000
    206      -6.5146      2.00000
    207      -6.4785      2.00000
    208      -6.4772      2.00000
    209      -6.3663      2.00000
    210      -6.3061      2.00000
    211      -6.1740      2.00000
    212      -6.1347      2.00000
    213      -6.1064      2.00000
    214      -6.0449      2.00000
    215      -5.9545      2.00000
    216      -5.8793      2.00000
    217      -5.6365      2.00000
    218      -5.5854      2.00000
    219      -5.5558      2.00000
    220      -5.4840      2.00000
    221      -5.4570      2.00000
    222      -5.4298      2.00000
    223      -5.3678      2.00000
    224      -5.3005      2.00000
    225      -5.2818      2.00000
    226      -5.2623      2.00000
    227      -5.1758      2.00000
    228      -5.1601      2.00000
    229      -5.1406      2.00000
    230      -5.1371      2.00000
    231      -4.9809      1.99867
    232      -4.9551      1.99557
    233      -4.9545      1.99545
    234      -4.9480      1.99395
    235      -4.8686      1.89512
    236      -4.8649      1.88357
    237      -4.8481      1.81726
    238      -4.8454      1.80444
    239      -4.8375      1.76295
    240      -4.8140      1.60475
    241      -4.8040      1.52149
    242      -4.6066      0.03725
    243      -4.5480      0.00359
    244      -4.4259      0.00000
    245      -4.3373      0.00000
    246      -4.2770      0.00000
    247      -4.1504      0.00000
    248      -4.1300      0.00000
    249      -4.0491      0.00000
    250      -3.7861      0.00000
    251      -3.7110      0.00000
    252      -3.7076      0.00000
    253      -3.6203      0.00000
    254      -3.6105      0.00000
    255      -3.5161      0.00000
    256      -3.5000      0.00000
    257      -3.4600      0.00000
    258      -3.4545      0.00000
    259      -3.1996      0.00000
    260      -3.0361      0.00000
    261      -3.0351      0.00000
    262      -2.9737      0.00000
    263      -2.9014      0.00000
    264      -2.8696      0.00000
    265      -2.8224      0.00000
    266      -2.7801      0.00000
    267      -2.7003      0.00000
    268      -2.6552      0.00000
    269      -2.6135      0.00000
    270      -2.5643      0.00000
    271      -2.5534      0.00000
    272      -2.5046      0.00000
    273      -2.4755      0.00000
    274      -2.4207      0.00000
    275      -2.3190      0.00000
    276      -2.3098      0.00000
    277      -2.2816      0.00000
    278      -2.2172      0.00000
    279      -2.1605      0.00000
    280      -2.1190      0.00000
    281      -2.0709      0.00000
    282      -2.0673      0.00000
    283      -2.0302      0.00000
    284      -2.0087      0.00000
    285      -1.9538      0.00000
    286      -1.8511      0.00000
    287      -1.8453      0.00000
    288      -1.8306      0.00000
    289      -1.8241      0.00000
    290      -1.7158      0.00000
    291      -1.6920      0.00000
    292      -1.6436      0.00000
    293      -1.5796      0.00000
    294      -1.4767      0.00000
    295      -1.4659      0.00000
    296      -1.4514      0.00000
    297      -1.4110      0.00000
    298      -1.3343      0.00000
    299      -1.2789      0.00000
    300      -1.2726      0.00000
    301      -1.1937      0.00000
    302      -1.1648      0.00000
    303      -1.1387      0.00000
    304      -1.0865      0.00000
    305      -0.9806      0.00000
    306      -0.9360      0.00000
    307      -0.9190      0.00000
    308      -0.9124      0.00000
    309      -0.9079      0.00000
    310      -0.8141      0.00000
    311      -0.7812      0.00000
    312      -0.7686      0.00000
    313      -0.7165      0.00000
    314      -0.6855      0.00000
    315      -0.6676      0.00000
    316      -0.6369      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0021      2.00000
      2     -25.9847      2.00000
      3     -25.9632      2.00000
      4     -25.9385      2.00000
      5     -25.6381      2.00000
      6     -25.6151      2.00000
      7     -25.5954      2.00000
      8     -25.5754      2.00000
      9     -24.8068      2.00000
     10     -24.7865      2.00000
     11     -24.7662      2.00000
     12     -24.7444      2.00000
     13     -24.1780      2.00000
     14     -24.1571      2.00000
     15     -24.1369      2.00000
     16     -24.1156      2.00000
     17     -23.4978      2.00000
     18     -23.4770      2.00000
     19     -23.4569      2.00000
     20     -23.4354      2.00000
     21     -22.8350      2.00000
     22     -22.8142      2.00000
     23     -22.7941      2.00000
     24     -22.7726      2.00000
     25     -22.1647      2.00000
     26     -22.1439      2.00000
     27     -22.1237      2.00000
     28     -22.1023      2.00000
     29     -21.5036      2.00000
     30     -21.4827      2.00000
     31     -21.4625      2.00000
     32     -21.4412      2.00000
     33     -20.8178      2.00000
     34     -20.7973      2.00000
     35     -20.7771      2.00000
     36     -20.7555      2.00000
     37     -20.2113      2.00000
     38     -20.1899      2.00000
     39     -20.1698      2.00000
     40     -20.1487      2.00000
     41     -19.3736      2.00000
     42     -19.3668      2.00000
     43     -19.3562      2.00000
     44     -19.3522      2.00000
     45     -19.3122      2.00000
     46     -19.3109      2.00000
     47     -19.2999      2.00000
     48     -19.2967      2.00000
     49     -17.7077      2.00000
     50     -17.7027      2.00000
     51     -17.7008      2.00000
     52     -17.7006      2.00000
     53     -17.3742      2.00000
     54     -17.3730      2.00000
     55     -17.3572      2.00000
     56     -17.3564      2.00000
     57     -16.5315      2.00000
     58     -16.5042      2.00000
     59     -16.5021      2.00000
     60     -16.4958      2.00000
     61     -15.9407      2.00000
     62     -15.9113      2.00000
     63     -15.9078      2.00000
     64     -15.9021      2.00000
     65     -15.2475      2.00000
     66     -15.2186      2.00000
     67     -15.2153      2.00000
     68     -15.2097      2.00000
     69     -14.5904      2.00000
     70     -14.5614      2.00000
     71     -14.5580      2.00000
     72     -14.5523      2.00000
     73     -13.9187      2.00000
     74     -13.8897      2.00000
     75     -13.8863      2.00000
     76     -13.8807      2.00000
     77     -13.2569      2.00000
     78     -13.2279      2.00000
     79     -13.2247      2.00000
     80     -13.2190      2.00000
     81     -12.5749      2.00000
     82     -12.5460      2.00000
     83     -12.5426      2.00000
     84     -12.5370      2.00000
     85     -12.4776      2.00000
     86     -12.4207      2.00000
     87     -12.3643      2.00000
     88     -12.3641      2.00000
     89     -12.2841      2.00000
     90     -12.2652      2.00000
     91     -12.1956      2.00000
     92     -12.1084      2.00000
     93     -12.0881      2.00000
     94     -12.0610      2.00000
     95     -11.9629      2.00000
     96     -11.9534      2.00000
     97     -11.9500      2.00000
     98     -11.9465      2.00000
     99     -11.9241      2.00000
    100     -11.9217      2.00000
    101     -11.9152      2.00000
    102     -11.8728      2.00000
    103     -11.8562      2.00000
    104     -11.8116      2.00000
    105     -11.6622      2.00000
    106     -11.6583      2.00000
    107     -11.5592      2.00000
    108     -11.5391      2.00000
    109     -11.4974      2.00000
    110     -11.4484      2.00000
    111     -11.4406      2.00000
    112     -11.2677      2.00000
    113     -11.2037      2.00000
    114     -11.1213      2.00000
    115     -11.1071      2.00000
    116     -11.0914      2.00000
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    120     -11.0626      2.00000
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    170      -8.4510      2.00000
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    173      -8.3455      2.00000
    174      -8.1995      2.00000
    175      -8.1751      2.00000
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    178      -7.9999      2.00000
    179      -7.9885      2.00000
    180      -7.9009      2.00000
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    214      -6.0350      2.00000
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    220      -5.4865      2.00000
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    222      -5.4115      2.00000
    223      -5.3967      2.00000
    224      -5.2930      2.00000
    225      -5.2855      2.00000
    226      -5.2832      2.00000
    227      -5.1969      2.00000
    228      -5.1667      2.00000
    229      -5.1323      2.00000
    230      -5.1099      2.00000
    231      -5.0278      1.99989
    232      -4.9558      1.99570
    233      -4.9387      1.99102
    234      -4.9130      1.97550
    235      -4.8967      1.95658
    236      -4.8775      1.91951
    237      -4.8659      1.88689
    238      -4.8406      1.77961
    239      -4.8394      1.77328
    240      -4.8366      1.75766
    241      -4.7842      1.33199
    242      -4.5744      0.01114
    243      -4.4977      0.00029
    244      -4.4837      0.00013
    245      -4.2904      0.00000
    246      -4.2188      0.00000
    247      -4.2119      0.00000
    248      -4.2025      0.00000
    249      -4.0283      0.00000
    250      -3.8167      0.00000
    251      -3.8107      0.00000
    252      -3.7296      0.00000
    253      -3.5807      0.00000
    254      -3.5296      0.00000
    255      -3.4728      0.00000
    256      -3.4619      0.00000
    257      -3.3764      0.00000
    258      -3.3091      0.00000
    259      -3.2083      0.00000
    260      -3.1219      0.00000
    261      -3.0361      0.00000
    262      -3.0160      0.00000
    263      -2.9305      0.00000
    264      -2.8314      0.00000
    265      -2.7651      0.00000
    266      -2.7533      0.00000
    267      -2.7147      0.00000
    268      -2.6116      0.00000
    269      -2.5970      0.00000
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    271      -2.4881      0.00000
    272      -2.4761      0.00000
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    275      -2.3911      0.00000
    276      -2.3595      0.00000
    277      -2.3498      0.00000
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    279      -2.1869      0.00000
    280      -2.1808      0.00000
    281      -2.1625      0.00000
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    285      -2.0103      0.00000
    286      -1.9186      0.00000
    287      -1.9158      0.00000
    288      -1.8788      0.00000
    289      -1.8131      0.00000
    290      -1.7691      0.00000
    291      -1.7539      0.00000
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    297      -1.4430      0.00000
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    300      -1.2391      0.00000
    301      -1.2238      0.00000
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    303      -1.1839      0.00000
    304      -1.1593      0.00000
    305      -1.0201      0.00000
    306      -1.0003      0.00000
    307      -0.9742      0.00000
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    311      -0.7103      0.00000
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    313      -0.6671      0.00000
    314      -0.6541      0.00000
    315      -0.5960      0.00000
    316      -0.5835      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0042      2.00000
      2     -25.9739      2.00000
      3     -25.9734      2.00000
      4     -25.9370      2.00000
      5     -25.6394      2.00000
      6     -25.6056      2.00000
      7     -25.6052      2.00000
      8     -25.5737      2.00000
      9     -24.8084      2.00000
     10     -24.7764      2.00000
     11     -24.7763      2.00000
     12     -24.7428      2.00000
     13     -24.1796      2.00000
     14     -24.1470      2.00000
     15     -24.1470      2.00000
     16     -24.1140      2.00000
     17     -23.4993      2.00000
     18     -23.4670      2.00000
     19     -23.4669      2.00000
     20     -23.4338      2.00000
     21     -22.8366      2.00000
     22     -22.8042      2.00000
     23     -22.8041      2.00000
     24     -22.7710      2.00000
     25     -22.1662      2.00000
     26     -22.1339      2.00000
     27     -22.1338      2.00000
     28     -22.1007      2.00000
     29     -21.5051      2.00000
     30     -21.4727      2.00000
     31     -21.4726      2.00000
     32     -21.4395      2.00000
     33     -20.8194      2.00000
     34     -20.7872      2.00000
     35     -20.7872      2.00000
     36     -20.7539      2.00000
     37     -20.2128      2.00000
     38     -20.1800      2.00000
     39     -20.1798      2.00000
     40     -20.1470      2.00000
     41     -19.3747      2.00000
     42     -19.3630      2.00000
     43     -19.3602      2.00000
     44     -19.3509      2.00000
     45     -19.3138      2.00000
     46     -19.3068      2.00000
     47     -19.3037      2.00000
     48     -19.2954      2.00000
     49     -17.7082      2.00000
     50     -17.7013      2.00000
     51     -17.7013      2.00000
     52     -17.7010      2.00000
     53     -17.3733      2.00000
     54     -17.3719      2.00000
     55     -17.3579      2.00000
     56     -17.3578      2.00000
     57     -16.5306      2.00000
     58     -16.5019      2.00000
     59     -16.5012      2.00000
     60     -16.5000      2.00000
     61     -15.9397      2.00000
     62     -15.9088      2.00000
     63     -15.9078      2.00000
     64     -15.9056      2.00000
     65     -15.2465      2.00000
     66     -15.2163      2.00000
     67     -15.2153      2.00000
     68     -15.2131      2.00000
     69     -14.5894      2.00000
     70     -14.5590      2.00000
     71     -14.5580      2.00000
     72     -14.5557      2.00000
     73     -13.9176      2.00000
     74     -13.8874      2.00000
     75     -13.8864      2.00000
     76     -13.8841      2.00000
     77     -13.2559      2.00000
     78     -13.2257      2.00000
     79     -13.2246      2.00000
     80     -13.2224      2.00000
     81     -12.5739      2.00000
     82     -12.5437      2.00000
     83     -12.5427      2.00000
     84     -12.5403      2.00000
     85     -12.4719      2.00000
     86     -12.4161      2.00000
     87     -12.3932      2.00000
     88     -12.3608      2.00000
     89     -12.3095      2.00000
     90     -12.2200      2.00000
     91     -12.1931      2.00000
     92     -12.1040      2.00000
     93     -12.0468      2.00000
     94     -12.0230      2.00000
     95     -12.0199      2.00000
     96     -11.9715      2.00000
     97     -11.9524      2.00000
     98     -11.9255      2.00000
     99     -11.9241      2.00000
    100     -11.9195      2.00000
    101     -11.9180      2.00000
    102     -11.9133      2.00000
    103     -11.8741      2.00000
    104     -11.8225      2.00000
    105     -11.6461      2.00000
    106     -11.5890      2.00000
    107     -11.5839      2.00000
    108     -11.5413      2.00000
    109     -11.4922      2.00000
    110     -11.4900      2.00000
    111     -11.4417      2.00000
    112     -11.2521      2.00000
    113     -11.2057      2.00000
    114     -11.1204      2.00000
    115     -11.0973      2.00000
    116     -11.0918      2.00000
    117     -11.0831      2.00000
    118     -11.0808      2.00000
    119     -11.0789      2.00000
    120     -11.0751      2.00000
    121     -11.0005      2.00000
    122     -10.8360      2.00000
    123     -10.8323      2.00000
    124     -10.8229      2.00000
    125     -10.8067      2.00000
    126     -10.8045      2.00000
    127     -10.7974      2.00000
    128     -10.7759      2.00000
    129     -10.7220      2.00000
    130     -10.7212      2.00000
    131     -10.6603      2.00000
    132     -10.5717      2.00000
    133     -10.4657      2.00000
    134     -10.4620      2.00000
    135     -10.4455      2.00000
    136     -10.4028      2.00000
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    138     -10.1675      2.00000
    139     -10.1613      2.00000
    140     -10.1236      2.00000
    141     -10.0807      2.00000
    142     -10.0794      2.00000
    143     -10.0138      2.00000
    144      -9.8912      2.00000
    145      -9.7814      2.00000
    146      -9.7804      2.00000
    147      -9.7761      2.00000
    148      -9.7627      2.00000
    149      -9.6895      2.00000
    150      -9.4959      2.00000
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    152      -9.4500      2.00000
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    156      -9.2291      2.00000
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    160      -9.0929      2.00000
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    167      -8.6742      2.00000
    168      -8.5564      2.00000
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    170      -8.4412      2.00000
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    175      -8.1547      2.00000
    176      -8.1158      2.00000
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    178      -8.0690      2.00000
    179      -8.0054      2.00000
    180      -7.9020      2.00000
    181      -7.7957      2.00000
    182      -7.7908      2.00000
    183      -7.7799      2.00000
    184      -7.7613      2.00000
    185      -7.6991      2.00000
    186      -7.4968      2.00000
    187      -7.4901      2.00000
    188      -7.4526      2.00000
    189      -7.4083      2.00000
    190      -7.4075      2.00000
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    192      -7.1957      2.00000
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    194      -7.0807      2.00000
    195      -7.0747      2.00000
    196      -7.0639      2.00000
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    198      -6.8218      2.00000
    199      -6.8145      2.00000
    200      -6.7723      2.00000
    201      -6.7223      2.00000
    202      -6.7216      2.00000
    203      -6.6678      2.00000
    204      -6.6077      2.00000
    205      -6.5185      2.00000
    206      -6.5157      2.00000
    207      -6.5035      2.00000
    208      -6.4143      2.00000
    209      -6.4126      2.00000
    210      -6.1774      2.00000
    211      -6.1721      2.00000
    212      -6.1445      2.00000
    213      -6.1034      2.00000
    214      -6.1026      2.00000
    215      -6.0314      2.00000
    216      -5.8122      2.00000
    217      -5.6638      2.00000
    218      -5.5927      2.00000
    219      -5.5026      2.00000
    220      -5.4972      2.00000
    221      -5.4842      2.00000
    222      -5.3900      2.00000
    223      -5.3821      2.00000
    224      -5.2889      2.00000
    225      -5.2883      2.00000
    226      -5.2517      2.00000
    227      -5.2360      2.00000
    228      -5.1646      2.00000
    229      -5.1292      2.00000
    230      -5.0781      2.00000
    231      -5.0756      1.99999
    232      -4.9558      1.99571
    233      -4.9240      1.98384
    234      -4.9227      1.98303
    235      -4.8980      1.95849
    236      -4.8748      1.91270
    237      -4.8640      1.88061
    238      -4.8497      1.82450
    239      -4.8361      1.75486
    240      -4.8328      1.73535
    241      -4.7758      1.24351
    242      -4.5562      0.00517
    243      -4.5292      0.00148
    244      -4.4170      0.00000
    245      -4.4033      0.00000
    246      -4.2256      0.00000
    247      -4.2029      0.00000
    248      -4.2010      0.00000
    249      -3.8924      0.00000
    250      -3.8518      0.00000
    251      -3.8372      0.00000
    252      -3.7215      0.00000
    253      -3.5926      0.00000
    254      -3.5215      0.00000
    255      -3.4875      0.00000
    256      -3.4693      0.00000
    257      -3.4451      0.00000
    258      -3.3051      0.00000
    259      -3.2908      0.00000
    260      -3.0515      0.00000
    261      -2.9750      0.00000
    262      -2.8422      0.00000
    263      -2.8300      0.00000
    264      -2.8174      0.00000
    265      -2.7761      0.00000
    266      -2.7639      0.00000
    267      -2.6984      0.00000
    268      -2.6920      0.00000
    269      -2.6553      0.00000
    270      -2.6390      0.00000
    271      -2.5482      0.00000
    272      -2.5453      0.00000
    273      -2.5404      0.00000
    274      -2.5149      0.00000
    275      -2.3778      0.00000
    276      -2.3225      0.00000
    277      -2.3221      0.00000
    278      -2.2904      0.00000
    279      -2.1750      0.00000
    280      -2.0999      0.00000
    281      -2.0954      0.00000
    282      -2.0740      0.00000
    283      -2.0672      0.00000
    284      -2.0246      0.00000
    285      -1.9781      0.00000
    286      -1.9420      0.00000
    287      -1.9237      0.00000
    288      -1.9181      0.00000
    289      -1.8721      0.00000
    290      -1.8269      0.00000
    291      -1.7808      0.00000
    292      -1.7138      0.00000
    293      -1.5692      0.00000
    294      -1.4859      0.00000
    295      -1.4460      0.00000
    296      -1.4265      0.00000
    297      -1.3900      0.00000
    298      -1.3876      0.00000
    299      -1.3828      0.00000
    300      -1.3005      0.00000
    301      -1.2547      0.00000
    302      -1.2486      0.00000
    303      -1.1540      0.00000
    304      -1.0649      0.00000
    305      -1.0489      0.00000
    306      -1.0000      0.00000
    307      -0.9010      0.00000
    308      -0.8898      0.00000
    309      -0.8285      0.00000
    310      -0.7617      0.00000
    311      -0.7269      0.00000
    312      -0.7172      0.00000
    313      -0.6942      0.00000
    314      -0.6015      0.00000
    315      -0.5952      0.00000
    316      -0.5813      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0039      2.00000
      2     -25.9838      2.00000
      3     -25.9617      2.00000
      4     -25.9390      2.00000
      5     -25.6371      2.00000
      6     -25.6155      2.00000
      7     -25.5962      2.00000
      8     -25.5753      2.00000
      9     -24.8070      2.00000
     10     -24.7864      2.00000
     11     -24.7660      2.00000
     12     -24.7446      2.00000
     13     -24.1779      2.00000
     14     -24.1570      2.00000
     15     -24.1369      2.00000
     16     -24.1156      2.00000
     17     -23.4978      2.00000
     18     -23.4770      2.00000
     19     -23.4568      2.00000
     20     -23.4355      2.00000
     21     -22.8350      2.00000
     22     -22.8142      2.00000
     23     -22.7941      2.00000
     24     -22.7727      2.00000
     25     -22.1646      2.00000
     26     -22.1438      2.00000
     27     -22.1237      2.00000
     28     -22.1024      2.00000
     29     -21.5035      2.00000
     30     -21.4827      2.00000
     31     -21.4626      2.00000
     32     -21.4412      2.00000
     33     -20.8179      2.00000
     34     -20.7972      2.00000
     35     -20.7770      2.00000
     36     -20.7556      2.00000
     37     -20.2110      2.00000
     38     -20.1900      2.00000
     39     -20.1700      2.00000
     40     -20.1487      2.00000
     41     -19.3829      2.00000
     42     -19.3703      2.00000
     43     -19.3444      2.00000
     44     -19.3393      2.00000
     45     -19.3190      2.00000
     46     -19.3144      2.00000
     47     -19.3051      2.00000
     48     -19.2930      2.00000
     49     -17.7075      2.00000
     50     -17.7023      2.00000
     51     -17.7008      2.00000
     52     -17.7003      2.00000
     53     -17.3700      2.00000
     54     -17.3681      2.00000
     55     -17.3625      2.00000
     56     -17.3615      2.00000
     57     -16.5250      2.00000
     58     -16.5096      2.00000
     59     -16.5018      2.00000
     60     -16.4971      2.00000
     61     -15.9338      2.00000
     62     -15.9167      2.00000
     63     -15.9085      2.00000
     64     -15.9029      2.00000
     65     -15.2405      2.00000
     66     -15.2241      2.00000
     67     -15.2161      2.00000
     68     -15.2103      2.00000
     69     -14.5834      2.00000
     70     -14.5669      2.00000
     71     -14.5589      2.00000
     72     -14.5530      2.00000
     73     -13.9117      2.00000
     74     -13.8952      2.00000
     75     -13.8872      2.00000
     76     -13.8814      2.00000
     77     -13.2499      2.00000
     78     -13.2334      2.00000
     79     -13.2256      2.00000
     80     -13.2198      2.00000
     81     -12.5680      2.00000
     82     -12.5516      2.00000
     83     -12.5436      2.00000
     84     -12.5376      2.00000
     85     -12.4763      2.00000
     86     -12.4578      2.00000
     87     -12.3901      2.00000
     88     -12.3657      2.00000
     89     -12.2991      2.00000
     90     -12.1939      2.00000
     91     -12.1551      2.00000
     92     -12.1510      2.00000
     93     -12.0761      2.00000
     94     -12.0638      2.00000
     95     -11.9549      2.00000
     96     -11.9465      2.00000
     97     -11.9380      2.00000
     98     -11.9359      2.00000
     99     -11.9291      2.00000
    100     -11.9210      2.00000
    101     -11.9164      2.00000
    102     -11.8823      2.00000
    103     -11.8600      2.00000
    104     -11.8277      2.00000
    105     -11.6591      2.00000
    106     -11.6475      2.00000
    107     -11.5449      2.00000
    108     -11.5326      2.00000
    109     -11.4947      2.00000
    110     -11.4668      2.00000
    111     -11.4603      2.00000
    112     -11.2730      2.00000
    113     -11.1912      2.00000
    114     -11.1305      2.00000
    115     -11.1150      2.00000
    116     -11.0981      2.00000
    117     -11.0828      2.00000
    118     -11.0803      2.00000
    119     -11.0726      2.00000
    120     -11.0701      2.00000
    121     -10.9912      2.00000
    122     -10.8328      2.00000
    123     -10.8295      2.00000
    124     -10.8129      2.00000
    125     -10.8117      2.00000
    126     -10.8058      2.00000
    127     -10.8032      2.00000
    128     -10.7959      2.00000
    129     -10.7508      2.00000
    130     -10.6932      2.00000
    131     -10.6359      2.00000
    132     -10.5505      2.00000
    133     -10.4973      2.00000
    134     -10.4532      2.00000
    135     -10.4425      2.00000
    136     -10.4147      2.00000
    137     -10.3640      2.00000
    138     -10.1976      2.00000
    139     -10.1431      2.00000
    140     -10.1427      2.00000
    141     -10.0917      2.00000
    142     -10.0406      2.00000
    143     -10.0077      2.00000
    144      -9.8723      2.00000
    145      -9.8139      2.00000
    146      -9.8003      2.00000
    147      -9.7693      2.00000
    148      -9.7523      2.00000
    149      -9.6788      2.00000
    150      -9.5176      2.00000
    151      -9.4740      2.00000
    152      -9.4714      2.00000
    153      -9.4202      2.00000
    154      -9.3673      2.00000
    155      -9.3257      2.00000
    156      -9.2095      2.00000
    157      -9.1527      2.00000
    158      -9.1198      2.00000
    159      -9.1082      2.00000
    160      -9.0880      2.00000
    161      -9.0172      2.00000
    162      -8.8547      2.00000
    163      -8.8073      2.00000
    164      -8.8055      2.00000
    165      -8.7543      2.00000
    166      -8.7019      2.00000
    167      -8.6634      2.00000
    168      -8.5370      2.00000
    169      -8.4788      2.00000
    170      -8.4563      2.00000
    171      -8.4342      2.00000
    172      -8.4161      2.00000
    173      -8.3453      2.00000
    174      -8.1840      2.00000
    175      -8.1393      2.00000
    176      -8.1369      2.00000
    177      -8.0859      2.00000
    178      -8.0337      2.00000
    179      -7.9926      2.00000
    180      -7.8826      2.00000
    181      -7.8275      2.00000
    182      -7.7887      2.00000
    183      -7.7836      2.00000
    184      -7.7615      2.00000
    185      -7.6877      2.00000
    186      -7.5240      2.00000
    187      -7.4737      2.00000
    188      -7.4726      2.00000
    189      -7.4211      2.00000
    190      -7.3681      2.00000
    191      -7.3325      2.00000
    192      -7.1764      2.00000
    193      -7.1234      2.00000
    194      -7.1144      2.00000
    195      -7.0685      2.00000
    196      -7.0537      2.00000
    197      -6.9867      2.00000
    198      -6.8339      2.00000
    199      -6.8007      2.00000
    200      -6.7952      2.00000
    201      -6.7453      2.00000
    202      -6.6967      2.00000
    203      -6.6441      2.00000
    204      -6.5893      2.00000
    205      -6.5457      2.00000
    206      -6.5081      2.00000
    207      -6.4959      2.00000
    208      -6.4305      2.00000
    209      -6.3988      2.00000
    210      -6.2300      2.00000
    211      -6.1552      2.00000
    212      -6.1454      2.00000
    213      -6.1029      2.00000
    214      -6.0524      2.00000
    215      -6.0416      2.00000
    216      -5.8315      2.00000
    217      -5.6453      2.00000
    218      -5.5720      2.00000
    219      -5.5522      2.00000
    220      -5.5166      2.00000
    221      -5.4871      2.00000
    222      -5.3858      2.00000
    223      -5.3378      2.00000
    224      -5.2967      2.00000
    225      -5.2839      2.00000
    226      -5.2544      2.00000
    227      -5.2007      2.00000
    228      -5.1669      2.00000
    229      -5.1297      2.00000
    230      -5.1240      2.00000
    231      -5.0422      1.99995
    232      -4.9553      1.99560
    233      -4.9404      1.99166
    234      -4.9125      1.97512
    235      -4.9004      1.96175
    236      -4.8607      1.86893
    237      -4.8568      1.85446
    238      -4.8434      1.79409
    239      -4.8356      1.75221
    240      -4.8040      1.52116
    241      -4.7917      1.40647
    242      -4.5589      0.00582
    243      -4.5069      0.00048
    244      -4.4944      0.00024
    245      -4.4489      0.00002
    246      -4.2530      0.00000
    247      -4.1537      0.00000
    248      -4.1175      0.00000
    249      -3.8845      0.00000
    250      -3.8504      0.00000
    251      -3.7471      0.00000
    252      -3.7107      0.00000
    253      -3.6411      0.00000
    254      -3.5677      0.00000
    255      -3.5671      0.00000
    256      -3.5540      0.00000
    257      -3.4630      0.00000
    258      -3.4087      0.00000
    259      -3.1144      0.00000
    260      -3.0933      0.00000
    261      -3.0392      0.00000
    262      -2.9411      0.00000
    263      -2.8830      0.00000
    264      -2.8491      0.00000
    265      -2.8117      0.00000
    266      -2.7668      0.00000
    267      -2.7333      0.00000
    268      -2.7067      0.00000
    269      -2.6662      0.00000
    270      -2.5684      0.00000
    271      -2.5291      0.00000
    272      -2.4698      0.00000
    273      -2.3702      0.00000
    274      -2.3662      0.00000
    275      -2.3553      0.00000
    276      -2.3410      0.00000
    277      -2.3305      0.00000
    278      -2.2036      0.00000
    279      -2.1572      0.00000
    280      -2.1067      0.00000
    281      -2.1010      0.00000
    282      -2.0903      0.00000
    283      -2.0610      0.00000
    284      -2.0095      0.00000
    285      -2.0087      0.00000
    286      -1.9868      0.00000
    287      -1.9209      0.00000
    288      -1.8276      0.00000
    289      -1.8209      0.00000
    290      -1.7106      0.00000
    291      -1.5793      0.00000
    292      -1.5773      0.00000
    293      -1.4709      0.00000
    294      -1.4622      0.00000
    295      -1.4368      0.00000
    296      -1.4144      0.00000
    297      -1.3864      0.00000
    298      -1.3676      0.00000
    299      -1.3311      0.00000
    300      -1.2258      0.00000
    301      -1.1655      0.00000
    302      -1.1120      0.00000
    303      -1.0912      0.00000
    304      -1.0773      0.00000
    305      -1.0712      0.00000
    306      -1.0455      0.00000
    307      -0.8315      0.00000
    308      -0.8094      0.00000
    309      -0.7950      0.00000
    310      -0.7854      0.00000
    311      -0.7564      0.00000
    312      -0.7459      0.00000
    313      -0.7060      0.00000
    314      -0.6678      0.00000
    315      -0.6451      0.00000
    316      -0.5911      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
 10.518  13.994   0.001  -0.002   0.001  -0.005   0.009  -0.007
 13.994  18.618   0.001  -0.002   0.002  -0.006   0.013  -0.009
  0.001   0.001  -4.595   0.009  -0.005   8.985  -0.014   0.007
 -0.002  -0.002   0.009  -4.614   0.013  -0.014   9.015  -0.020
  0.001   0.002  -0.005   0.013  -4.598   0.007  -0.020   8.990
 -0.005  -0.006   8.985  -0.014   0.007 -19.721   0.021  -0.011
  0.009   0.013  -0.014   9.015  -0.020   0.021 -19.766   0.030
 -0.007  -0.009   0.007  -0.020   8.990  -0.011   0.030 -19.729
 total augmentation occupancy for first ion, spin component:            1
  8.611  -3.870   0.394  -0.967   0.565   0.073  -0.181   0.105
 -3.870   1.860  -0.245   0.594  -0.351  -0.044   0.110  -0.063
  0.394  -0.245   1.328  -0.295   0.174   0.091  -0.046   0.026
 -0.967   0.594  -0.295   1.957  -0.423  -0.046   0.191  -0.067
  0.565  -0.351   0.174  -0.423   1.458   0.026  -0.067   0.111
  0.073  -0.044   0.091  -0.046   0.026   0.007  -0.007   0.004
 -0.181   0.110  -0.046   0.191  -0.067  -0.007   0.022  -0.010
  0.105  -0.063   0.026  -0.067   0.111   0.004  -0.010   0.010


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


    CHARGE:  cpu time      6.2271: real time      6.2745
    FORLOC:  cpu time      0.5482: real time      0.5515
    FORNL :  cpu time    144.6100: real time    145.6362
    STRESS:  cpu time    113.9559: real time    115.1617
    FORCOR:  cpu time      1.0766: real time      1.0838
    FORHAR:  cpu time      0.7132: real time      0.7179
    MIXING:  cpu time      0.0668: real time      0.0678
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -8.96605

 E6    (eV) :    -6.6898
 E8    (eV) :    -2.2763
 % E8        : 25.39
    FORVDW:  cpu time      1.6503: real time      1.6608

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   173.49495   173.49495   173.49495
  Ewald  527918.07678526626.96182************  2422.69730 -3750.78556 -5560.39809
  Hartree533657.06952533403.16600************   814.01896 -1037.41385 -1588.47319
  E(xc)   -1861.97977 -1869.02020 -1830.02429    10.62538   -18.36774   -26.89607
  Local  ************************************ -2983.69428  4347.62519  6512.45679
  n-local  -720.75497  -691.02191  -839.06994   -38.78165    69.67173    99.82027
  augment    26.60838    26.74658    25.81293    -0.25476     0.31579     0.49602
  Kinetic  8080.72823  8240.14852  7412.25989  -221.84574   384.05680   555.76709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.18115   -11.14012    -9.50739     0.12995    -0.30578    -0.57371
  -------------------------------------------------------------------------------------
  Total       3.63699     2.09948    12.29077     2.89516    -5.20342    -7.80090
  in kB       0.98556     0.56892     3.33057     0.78453    -1.41003    -2.11390
  external pressure =        1.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     5912.49
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -36.122261371-25.099647981 63.598571566     0.000000000  0.000000000  0.015723624

  length of vectors
     9.089992317 10.417847981 77.327798369     0.124420510  0.105117000  0.015723624


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.657E+02 0.417E+02 -.111E+04   -.681E+02 -.433E+02 0.111E+04   0.217E+01 0.153E+01 -.322E+01   0.227E-06 -.149E-05 0.145E-03
   0.618E+02 0.453E+02 0.788E+03   -.644E+02 -.472E+02 -.783E+03   0.257E+01 0.182E+01 -.443E+01   -.210E-04 -.120E-04 0.107E-03
   0.628E+02 0.438E+02 0.366E+03   -.654E+02 -.456E+02 -.361E+03   0.275E+01 0.191E+01 -.470E+01   -.104E-05 0.135E-05 0.300E-04
   0.635E+02 0.413E+02 0.962E+03   -.666E+02 -.434E+02 -.955E+03   0.260E+01 0.170E+01 -.496E+01   -.753E-05 -.475E-05 0.259E-04
   0.632E+02 0.433E+02 0.574E+03   -.658E+02 -.451E+02 -.568E+03   0.280E+01 0.195E+01 -.478E+01   -.502E-05 -.525E-05 0.656E-04
   0.652E+02 0.458E+02 -.125E+04   -.674E+02 -.476E+02 0.125E+04   0.184E+01 0.146E+01 -.288E+01   0.560E-06 0.911E-06 0.913E-04
   0.632E+02 0.433E+02 0.574E+03   -.658E+02 -.451E+02 -.568E+03   0.280E+01 0.195E+01 -.478E+01   0.298E-05 0.220E-05 0.710E-04
   0.629E+02 0.437E+02 0.157E+03   -.655E+02 -.455E+02 -.152E+03   0.276E+01 0.192E+01 -.472E+01   -.117E-05 -.843E-06 0.624E-05
   0.622E+02 0.443E+02 -.885E+03   -.648E+02 -.461E+02 0.890E+03   0.279E+01 0.193E+01 -.477E+01   -.209E-06 0.575E-06 0.170E-03
   0.628E+02 0.438E+02 0.366E+03   -.654E+02 -.456E+02 -.361E+03   0.275E+01 0.191E+01 -.470E+01   -.230E-05 0.558E-06 0.271E-04
   0.629E+02 0.437E+02 -.520E+02   -.654E+02 -.455E+02 0.571E+02   0.276E+01 0.191E+01 -.472E+01   -.503E-06 0.101E-05 0.252E-04
   0.628E+02 0.438E+02 0.366E+03   -.654E+02 -.456E+02 -.361E+03   0.275E+01 0.191E+01 -.470E+01   -.128E-05 -.243E-05 0.307E-04
   0.629E+02 0.437E+02 -.520E+02   -.654E+02 -.455E+02 0.571E+02   0.276E+01 0.191E+01 -.472E+01   -.655E-06 -.807E-06 0.251E-04
   0.657E+02 0.417E+02 -.111E+04   -.681E+02 -.433E+02 0.111E+04   0.217E+01 0.153E+01 -.322E+01   0.295E-06 -.141E-05 0.145E-03
   0.628E+02 0.437E+02 -.470E+03   -.654E+02 -.455E+02 0.475E+03   0.276E+01 0.192E+01 -.473E+01   -.648E-06 -.671E-06 0.128E-03
   0.630E+02 0.435E+02 -.679E+03   -.656E+02 -.453E+02 0.684E+03   0.274E+01 0.190E+01 -.468E+01   0.273E-06 0.243E-06 0.160E-03
   0.629E+02 0.437E+02 0.157E+03   -.655E+02 -.455E+02 -.152E+03   0.276E+01 0.192E+01 -.472E+01   -.114E-05 -.629E-06 0.557E-05
   0.629E+02 0.437E+02 0.157E+03   -.655E+02 -.455E+02 -.152E+03   0.276E+01 0.192E+01 -.472E+01   -.185E-05 -.194E-05 0.701E-05
   0.629E+02 0.437E+02 -.261E+03   -.654E+02 -.455E+02 0.266E+03   0.276E+01 0.191E+01 -.472E+01   -.159E-05 -.227E-05 0.792E-04
   0.629E+02 0.437E+02 -.520E+02   -.654E+02 -.455E+02 0.571E+02   0.276E+01 0.191E+01 -.472E+01   -.319E-06 0.169E-05 0.247E-04
   0.628E+02 0.437E+02 -.470E+03   -.654E+02 -.455E+02 0.475E+03   0.276E+01 0.192E+01 -.473E+01   -.338E-06 0.124E-06 0.129E-03
   0.630E+02 0.435E+02 -.679E+03   -.656E+02 -.453E+02 0.684E+03   0.274E+01 0.190E+01 -.468E+01   0.727E-07 0.537E-06 0.160E-03
   0.629E+02 0.437E+02 -.261E+03   -.654E+02 -.455E+02 0.266E+03   0.276E+01 0.191E+01 -.472E+01   -.203E-05 -.380E-06 0.791E-04
   0.629E+02 0.437E+02 -.520E+02   -.654E+02 -.455E+02 0.571E+02   0.276E+01 0.191E+01 -.472E+01   -.325E-06 -.113E-05 0.252E-04
   0.628E+02 0.437E+02 -.470E+03   -.654E+02 -.455E+02 0.475E+03   0.276E+01 0.192E+01 -.473E+01   -.100E-05 -.133E-05 0.129E-03
   0.630E+02 0.435E+02 -.679E+03   -.656E+02 -.453E+02 0.684E+03   0.274E+01 0.190E+01 -.468E+01   0.596E-06 -.213E-06 0.160E-03
   0.629E+02 0.437E+02 -.261E+03   -.654E+02 -.455E+02 0.266E+03   0.276E+01 0.191E+01 -.472E+01   -.171E-05 -.217E-05 0.784E-04
   0.629E+02 0.437E+02 0.157E+03   -.655E+02 -.455E+02 -.152E+03   0.276E+01 0.192E+01 -.472E+01   -.124E-06 0.767E-06 0.604E-05
   0.629E+02 0.437E+02 -.261E+03   -.654E+02 -.455E+02 0.266E+03   0.276E+01 0.191E+01 -.472E+01   -.194E-05 -.130E-06 0.784E-04
   0.632E+02 0.433E+02 0.574E+03   -.658E+02 -.451E+02 -.568E+03   0.280E+01 0.195E+01 -.478E+01   0.311E-05 -.901E-07 0.660E-04
   0.628E+02 0.437E+02 -.470E+03   -.654E+02 -.455E+02 0.475E+03   0.276E+01 0.192E+01 -.473E+01   -.481E-06 -.395E-06 0.130E-03
   0.622E+02 0.443E+02 -.885E+03   -.648E+02 -.461E+02 0.890E+03   0.279E+01 0.193E+01 -.477E+01   -.196E-06 0.495E-06 0.171E-03
   0.618E+02 0.453E+02 0.788E+03   -.644E+02 -.472E+02 -.783E+03   0.257E+01 0.182E+01 -.443E+01   -.474E-05 0.532E-05 0.816E-04
   0.635E+02 0.413E+02 0.962E+03   -.666E+02 -.434E+02 -.955E+03   0.260E+01 0.170E+01 -.496E+01   -.447E-04 -.304E-04 0.916E-04
   0.618E+02 0.453E+02 0.788E+03   -.644E+02 -.472E+02 -.783E+03   0.257E+01 0.182E+01 -.443E+01   0.457E-05 -.709E-05 0.856E-04
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 -----------------------------------------------------------------------------------------------
   0.628E+03 0.434E+03 -.108E+04   0.469E-12 0.256E-12 -.443E-11   -.597E+03 -.412E+03 0.110E+04   -.119E-03 -.802E-04 0.983E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -23.26073    -16.16278     40.95394        -0.426970     -0.316069      0.521863
     -9.78978     -9.96056     25.23849        -0.298324     -0.224310      0.555975
     -9.00494     -8.78201     28.73081        -0.053148     -0.038039      0.164318
     -7.80623     -4.15778     23.49232        -0.781007     -0.528378      1.361536
     -7.02139     -2.97924     26.98465        -0.046152     -0.033086      0.145952
    -20.49234     -9.18146     42.70011        -0.664161     -0.529813      1.362519
    -15.32655    -10.64969     26.98465        -0.046152     -0.033086      0.145952
    -14.54171     -9.47114     30.47697        -0.047520     -0.033879      0.153056
    -14.95557    -12.91682     39.20778        -0.046411     -0.034966      0.162901
    -15.32655     -6.22519     28.73081        -0.053148     -0.038039      0.164318
    -14.54171     -5.04664     32.22313        -0.048993     -0.035001      0.155865
    -11.77332    -11.33883     28.73081        -0.053148     -0.038039      0.164318
    -10.98848    -10.16028     32.22313        -0.048993     -0.035001      0.155865
    -20.49234    -13.60596     40.95394        -0.426970     -0.316069      0.521863
    -15.74041    -14.09537     35.71546        -0.047775     -0.034043      0.153375
    -21.27718    -14.78451     37.46162        -0.055291     -0.039295      0.162786
     -9.00494     -4.35751     30.47697        -0.047520     -0.033879      0.153056
    -17.31009    -12.02796     30.47697        -0.047520     -0.033879      0.153056
    -16.52525    -10.84942     33.96930        -0.048928     -0.034934      0.155375
    -17.31009     -7.60346     32.22313        -0.048993     -0.035001      0.155865
    -16.52525     -6.42492     35.71546        -0.047775     -0.034043      0.153375
    -12.97203     -7.11405     37.46162        -0.055291     -0.039295      0.162786
    -13.75687     -8.29260     33.96930        -0.048928     -0.034934      0.155375
    -13.75687    -12.71710     32.22313        -0.048993     -0.035001      0.155865
    -12.97203    -11.53855     35.71546        -0.047775     -0.034043      0.153375
    -18.50880    -12.22769     37.46162        -0.055291     -0.039295      0.162786
    -19.29364    -13.40623     33.96930        -0.048928     -0.034934      0.155375
    -11.77332     -6.91433     30.47697        -0.047520     -0.033879      0.153056
    -10.98848     -5.73578     33.96930        -0.048928     -0.034934      0.155375
     -9.78978     -5.53606     26.98465        -0.046152     -0.033086      0.145952
    -19.29364     -8.98173     35.71546        -0.047775     -0.034043      0.153375
    -21.27718    -10.36001     39.20778        -0.046411     -0.034966      0.162901
     -7.02139     -7.40374     25.23849        -0.298324     -0.224310      0.555975
     -5.03785     -1.60097     23.49232        -0.781007     -0.528378      1.361536
    -10.57462     -2.29010     25.23849        -0.298324     -0.224310      0.555975
    -23.26073    -11.73828     42.70011        -0.664161     -0.529813      1.362519
    -13.34300     -9.27142     23.49232        -0.781007     -0.528378      1.361536
    -15.74041     -9.67087     37.46162        -0.055291     -0.039295      0.162786
    -12.55816     -8.09287     26.98465        -0.046152     -0.033086      0.145952
    -18.50880     -7.80319     39.20778        -0.046411     -0.034966      0.162901
    -17.72396    -11.04914     40.95394        -0.426970     -0.316069      0.521863
    -12.55816     -3.66837     28.73081        -0.053148     -0.038039      0.164318
    -10.57462     -6.71460     23.49232        -0.781007     -0.528378      1.361536
    -16.93912    -14.29510     42.70011        -0.664161     -0.529813      1.362519
    -17.72396    -15.47364     39.20778        -0.046411     -0.034966      0.162901
    -13.34300     -4.84692     25.23849        -0.298324     -0.224310      0.555975
    -19.70750    -16.85191     42.70011        -0.664161     -0.529813      1.362519
    -14.95557     -8.49232     40.95394        -0.426970     -0.316069      0.521863
    -14.26717     -8.64718     34.86776        -0.049117     -0.035808     -0.421615
    -19.80394    -13.76082     34.86776        -0.049117     -0.035808     -0.421615
    -17.82040    -12.38255     31.37544        -0.050002     -0.036163     -0.419406
    -17.03556    -11.20400     34.86776        -0.049117     -0.035808     -0.421615
    -13.48233     -7.46864     38.36009        -0.037732     -0.028843     -0.435630
    -19.01910    -12.58227     38.36009        -0.037732     -0.028843     -0.435630
    -13.85331     -5.20151     26.13695        -0.054601     -0.038392     -0.437523
    -17.82040     -7.95805     33.12160        -0.050061     -0.036373     -0.419832
    -17.03556     -6.77950     36.61392        -0.052346     -0.037582     -0.415339
     -9.51524     -4.71209     31.37544        -0.050002     -0.036163     -0.419406
    -16.25072    -10.02546     38.36009        -0.037732     -0.028843     -0.435630
    -14.26717    -13.07169     33.12160        -0.050061     -0.036373     -0.419832
    -13.48233    -11.89314     36.61392        -0.052346     -0.037582     -0.415339
    -15.46588     -8.84691     41.85241         0.109614      0.075141     -0.499141
    -11.08492     -7.06919     24.39079        -0.104404     -0.078399     -0.356957
    -23.77103    -16.51736     41.85241         0.109614      0.075141     -0.499141
    -12.28363     -7.26891     31.37544        -0.050002     -0.036163     -0.419406
    -11.49879     -6.09037     34.86776        -0.049117     -0.035808     -0.421615
    -11.08492     -2.64469     26.13695        -0.054601     -0.038392     -0.437523
    -23.77103    -12.09286     43.59857         0.083430      0.096462     -0.623878
    -11.49879    -10.51487     33.12160        -0.050061     -0.036373     -0.419832
    -20.21781    -17.20650     43.59857         0.083430      0.096462     -0.623878
    -13.06847     -4.02296     29.62928        -0.049387     -0.036407     -0.422330
    -13.06847     -8.44746     27.88311        -0.052421     -0.035721     -0.411179
    -10.30008    -10.31514     26.13695        -0.054601     -0.038392     -0.437523
     -9.51524     -9.13660     29.62928        -0.049387     -0.036407     -0.422330
    -21.00265     -9.53605     43.59857         0.083430      0.096462     -0.623878
    -21.78749    -10.71459     40.10625        -0.073319     -0.046060     -0.381794
    -13.85331     -9.62601     24.39079        -0.104404     -0.078399     -0.356957
     -8.31654     -4.51237     24.39079        -0.104404     -0.078399     -0.356957
     -7.53170     -3.33382     27.88311        -0.052421     -0.035721     -0.411179
    -15.46588    -13.27141     40.10625        -0.073319     -0.046060     -0.381794
    -18.23426    -15.82823     40.10625        -0.073319     -0.046060     -0.381794
    -10.30008     -5.89064     27.88311        -0.052421     -0.035721     -0.411179
    -17.44942    -14.64968     43.59857         0.083430      0.096462     -0.623878
    -15.05201     -9.82573     31.37544        -0.050002     -0.036163     -0.419406
     -5.54815     -1.95555     24.39079        -0.104404     -0.078399     -0.356957
    -19.01910     -8.15777     40.10625        -0.073319     -0.046060     -0.381794
    -18.23426    -11.40373     41.85241         0.109614      0.075141     -0.499141
    -15.83685     -6.57978     29.62928        -0.049387     -0.036407     -0.422330
    -15.05201     -5.40123     33.12160        -0.050061     -0.036373     -0.419832
    -21.00265    -13.96055     41.85241         0.109614      0.075141     -0.499141
    -21.78749    -15.13909     38.36009        -0.037732     -0.028843     -0.435630
    -12.28363    -11.69341     29.62928        -0.049387     -0.036407     -0.422330
    -19.80394     -9.33632     36.61392        -0.052346     -0.037582     -0.415339
     -7.53170     -7.75832     26.13695        -0.054601     -0.038392     -0.437523
    -15.83685    -11.00428     27.88311        -0.052421     -0.035721     -0.411179
    -16.25072    -14.44996     36.61392        -0.052346     -0.037582     -0.415339
    -22.71889    -15.78628     39.99996         0.277602      0.216025      0.160786
    -14.41374    -12.54033     38.25380         0.106754      0.076643      0.238229
    -15.19858     -9.29437     36.50764         0.098664      0.071461      0.266862
    -12.43019     -6.73755     36.50764         0.098664      0.071461      0.266862
    -19.95051    -13.22946     39.99996         0.277602      0.216025      0.160786
    -22.71889    -11.36178     41.74612         0.526423      0.397318     -0.615527
    -19.95051     -8.80496     41.74612         0.526423      0.397318     -0.615527
    -19.16567    -16.47542     41.74612         0.526423      0.397318     -0.615527
    -16.39728    -13.91860     41.74612         0.526423      0.397318     -0.615527
    -17.18212    -15.09715     38.25380         0.106754      0.076643      0.238229
    -17.96696     -7.42669     38.25380         0.106754      0.076643      0.238229
     -8.46310     -3.98101     29.52299         0.099032      0.070723      0.263001
    -17.96696    -11.85119     36.50764         0.098664      0.071461      0.266862
     -8.46310     -8.40551     27.77683         0.098821      0.073046      0.272827
    -11.23149    -10.96233     27.77683         0.098821      0.073046      0.272827
    -12.01633     -3.29188     27.77683         0.098821      0.073046      0.272827
    -14.78471     -5.84869     27.77683         0.098821      0.073046      0.272827
    -12.01633     -7.71638     26.03066         0.113237      0.072900      0.231692
    -14.78471    -10.27319     26.03066         0.113237      0.072900      0.231692
     -9.24794     -5.15956     26.03066         0.113237      0.072900      0.231692
     -4.49601     -1.22447     22.53834         0.906539      0.634693     -1.153742
     -6.47956     -7.02724     24.28450         0.421925      0.293978     -0.269401
     -9.24794     -9.58406     24.28450         0.421925      0.293978     -0.269401
    -10.03278     -1.91360     24.28450         0.421925      0.293978     -0.269401
    -12.80117     -4.47042     24.28450         0.421925      0.293978     -0.269401
    -10.03278     -6.33811     22.53834         0.906539      0.634693     -1.153742
    -12.80117     -8.89492     22.53834         0.906539      0.634693     -1.153742
     -7.26440     -3.78129     22.53834         0.906539      0.634693     -1.153742
     -6.47956     -2.60274     26.03066         0.113237      0.072900      0.231692
    -16.76826    -11.65147     29.52299         0.099032      0.070723      0.263001
    -13.99987     -9.09465     29.52299         0.099032      0.070723      0.263001
    -20.73535    -14.40801     36.50764         0.098664      0.071461      0.266862
    -10.44665     -5.35928     33.01531         0.098542      0.070959      0.264924
    -13.21503     -7.91610     33.01531         0.098542      0.070959      0.264924
    -12.43019    -11.16206     34.76147         0.098931      0.071084      0.263766
    -15.19858    -13.71887     34.76147         0.098931      0.071084      0.263766
    -15.98342     -6.04842     34.76147         0.098931      0.071084      0.263766
    -18.75180     -8.60524     34.76147         0.098931      0.071084      0.263766
    -15.98342    -10.47292     33.01531         0.098542      0.070959      0.264924
    -18.75180    -13.02974     33.01531         0.098542      0.070959      0.264924
    -17.18212    -10.67264     39.99996         0.277602      0.216025      0.160786
    -11.23149     -6.53783     29.52299         0.099032      0.070723      0.263001
    -10.44665     -9.78378     31.26915         0.098555      0.071129      0.265684
    -13.21503    -12.34060     31.26915         0.098555      0.071129      0.265684
    -13.99987     -4.67015     31.26915         0.098555      0.071129      0.265684
    -16.76826     -7.22697     31.26915         0.098555      0.071129      0.265684
    -20.73535     -9.98351     38.25380         0.106754      0.076643      0.238229
    -14.41374     -8.11583     39.99996         0.277602      0.216025      0.160786
 -----------------------------------------------------------------------------------
    total drift:                               31.682007     22.014275     26.682575


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -955.40264309 eV

  energy  without entropy=     -955.18429671  energy(sigma->0) =     -955.29346990
 


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


    POTLOK:  cpu time      0.7617: real time      0.7670


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


 writing wavefunctions
     LOOP+:  cpu time  15982.2777: real time  16146.5311
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1257337. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     217708. kBytes
   fftplans  :      94821. kBytes
   grid      :     167360. kBytes
   one-center:         55. kBytes
   wavefun   :     747393. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    16098.348
                            User time (sec):    15665.073
                          System time (sec):      433.274
                         Elapsed time (sec):    16268.514
  
                   Maximum memory used (kb):     1551040.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       541184
                          Major page faults:          114
                 Voluntary context switches:         2765
