 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.28  22:47:16
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.663-  52 1.09  73 1.16
   2  0.333  0.000  0.623-  66 1.09  79 1.16
   3  0.667  0.000  0.402-  72 1.09  87 1.16
   4  0.833  0.500  0.442-  70 1.09  95 1.16
   5  0.000  0.000  0.422-  67 1.09  89 1.16
   6  0.167  0.500  0.462-  56 1.09  96 1.16
   7  0.333  0.000  0.563-  38 1.09 103 1.16
   8  0.333  0.000  0.442-  61 1.09  91 1.16
   9  0.500  0.500  0.482-  60 1.09  98 1.16
  10  0.167  0.500  0.643-  65 1.09  75 1.16
  11  0.000  0.000  0.603-  64 1.09  82 1.16
  12  0.500  0.500  0.663-  68 1.09  78 1.16
  13  0.667  0.000  0.462-  58 1.09  93 1.16
  14  0.000  0.000  0.482-  39 1.09 107 1.16
  15  0.167  0.500  0.522-  40 1.09 102 1.16
  16  0.333  0.000  0.502-  47 1.09  97 1.16
  17  0.500  0.500  0.543-  48 1.09 104 1.16
  18  0.833  0.500  0.623-  44 1.09  80 1.16
  19  0.667  0.000  0.583-  45 1.09 105 1.16
  20  0.667  0.000  0.522-  54 1.09  99 1.16
  21  0.833  0.500  0.563-  53 1.09 106 1.16
  22  0.000  0.000  0.543-  43 1.09 101 1.16
  23  0.167  0.500  0.583-  42 1.09  94 1.16
  24  0.833  0.500  0.502-  57 1.09  81 1.16
  25  0.500  0.500  0.422-  63 1.09  92 1.16
  26  0.500  0.500  0.603-  41 1.09  74 1.16
  27  0.333  0.000  0.683-  46 1.09  77 1.16
  28  0.333  0.000  0.382-  55 1.09  85 1.16
  29  0.667  0.000  0.643-  50 1.09  76 1.16
  30  0.667  0.000  0.703-  59 1.09 100 1.16
  31  0.833  0.500  0.382-  62 1.09  88 1.16
  32  0.500  0.500  0.362-  49 1.09  86 1.16
  33  0.000  0.000  0.362-  71 1.09  83 1.16
  34  0.167  0.500  0.402-  69 1.09  90 1.16
  35  0.833  0.500  0.683-  51 1.09 108 1.16
  36  0.167  0.500  0.341-  37 1.09  84 1.16
  37  0.167  0.500  0.357-  36 1.09
  38  0.333  0.000  0.578-   7 1.09
  39  0.000  0.000  0.498-  14 1.09
  40  0.167  0.500  0.538-  15 1.09
  41  0.500  0.500  0.618-  26 1.09
  42  0.167  0.500  0.598-  23 1.09
  43  0.000  0.000  0.558-  22 1.09
  44  0.833  0.500  0.638-  18 1.09
  45  0.667  0.000  0.598-  19 1.09
  46  0.333  0.000  0.699-  27 1.09
  47  0.333  0.000  0.518-  16 1.09
  48  0.500  0.500  0.558-  17 1.09
  49  0.500  0.500  0.377-  32 1.09
  50  0.667  0.000  0.659-  29 1.09
  51  0.833  0.500  0.699-  35 1.09
  52  0.000  0.000  0.679-   1 1.09
  53  0.833  0.500  0.578-  21 1.09
  54  0.667  0.000  0.538-  20 1.09
  55  0.333  0.000  0.397-  28 1.09
  56  0.167  0.500  0.478-   6 1.09
  57  0.833  0.500  0.518-  24 1.09
  58  0.667  0.000  0.478-  13 1.09
  59  0.667  0.000  0.719-  30 1.09
  60  0.500  0.500  0.498-   9 1.09
  61  0.333  0.000  0.457-   8 1.09
  62  0.833  0.500  0.397-  31 1.09
  63  0.500  0.500  0.437-  25 1.09
  64  0.000  0.000  0.618-  11 1.09
  65  0.167  0.500  0.659-  10 1.09
  66  0.333  0.000  0.638-   2 1.09
  67  0.000  0.000  0.437-   5 1.09
  68  0.500  0.500  0.679-  12 1.09
  69  0.167  0.500  0.417-  34 1.09
  70  0.833  0.500  0.457-   4 1.09
  71  0.000  0.000  0.377-  33 1.09
  72  0.667  0.000  0.417-   3 1.09
  73  0.000  0.000  0.647-   1 1.16
  74  0.500  0.500  0.586-  26 1.16
  75  0.167  0.500  0.627-  10 1.16
  76  0.667  0.000  0.627-  29 1.16
  77  0.333  0.000  0.667-  27 1.16
  78  0.500  0.500  0.647-  12 1.16
  79  0.333  0.000  0.606-   2 1.16
  80  0.833  0.500  0.606-  18 1.16
  81  0.833  0.500  0.486-  24 1.16
  82  0.000  0.000  0.586-  11 1.16
  83  0.000  0.000  0.345-  33 1.16
  84  0.167  0.500  0.325-  36 1.16
  85  0.333  0.000  0.365-  28 1.16
  86  0.500  0.500  0.345-  32 1.16
  87  0.667  0.000  0.385-   3 1.16
  88  0.833  0.500  0.365-  31 1.16
  89  0.000  0.000  0.405-   5 1.16
  90  0.167  0.500  0.385-  34 1.16
  91  0.333  0.000  0.425-   8 1.16
  92  0.500  0.500  0.405-  25 1.16
  93  0.667  0.000  0.446-  13 1.16
  94  0.167  0.500  0.566-  23 1.16
  95  0.833  0.500  0.425-   4 1.16
  96  0.167  0.500  0.446-   6 1.16
  97  0.333  0.000  0.486-  16 1.16
  98  0.500  0.500  0.466-   9 1.16
  99  0.667  0.000  0.506-  20 1.16
 100  0.667  0.000  0.687-  30 1.16
 101  0.000  0.000  0.526-  22 1.16
 102  0.167  0.500  0.506-  15 1.16
 103  0.333  0.000  0.546-   7 1.16
 104  0.500  0.500  0.526-  17 1.16
 105  0.667  0.000  0.566-  19 1.16
 106  0.833  0.500  0.546-  21 1.16
 107  0.000  0.000  0.466-  14 1.16
 108  0.833  0.500  0.667-  35 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    12.7818190493
 B/A-ratio  =     0.3721383091
 C/A-ratio  =     5.1973434459
 COS(beta)  =    -0.0327898826
  
  Lattice vectors:
  
 A1 = (  12.7818190493,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.1782812027,   0.0000000000, -66.3957810655)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    4036.7346

  direct lattice vectors                    reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -23.385356896  0.000000000 66.395781065     0.000000000  0.000000000  0.015061198

  length of vectors
    12.781819049  4.756604528 70.393711796     0.082947006  0.210234001  0.015061198

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.663150294
     0.333333333  0.000000000  0.622936257
     0.666666667  0.000000000  0.401759052
     0.833333333  0.500000000  0.441973089
     0.000000000  0.000000000  0.421866070
     0.166666667  0.500000000  0.462080108
     0.333333333  0.000000000  0.562615201
     0.333333333  0.000000000  0.441973089
     0.500000000  0.500000000  0.482187126
     0.166666667  0.500000000  0.643043276
     0.000000000  0.000000000  0.602829238
     0.500000000  0.500000000  0.663150294
     0.666666667  0.000000000  0.462080108
     0.000000000  0.000000000  0.482187126
     0.166666667  0.500000000  0.522401164
     0.333333333  0.000000000  0.502294145
     0.500000000  0.500000000  0.542508182
     0.833333333  0.500000000  0.622936257
     0.666666667  0.000000000  0.582722220
     0.666666667  0.000000000  0.522401164
     0.833333333  0.500000000  0.562615201
     0.000000000  0.000000000  0.542508182
     0.166666667  0.500000000  0.582722220
     0.833333333  0.500000000  0.502294145
     0.500000000  0.500000000  0.421866070
     0.500000000  0.500000000  0.602829238
     0.333333333  0.000000000  0.683257313
     0.333333333  0.000000000  0.381652033
     0.666666667  0.000000000  0.643043276
     0.666666667  0.000000000  0.703364332
     0.833333333  0.500000000  0.381652033
     0.500000000  0.500000000  0.361545014
     0.000000000  0.000000000  0.361545014
     0.166666667  0.500000000  0.401759052
     0.833333333  0.500000000  0.683257313
     0.166666667  0.500000000  0.341437996
     0.166666667  0.500000000  0.356956724
     0.333333333  0.000000000  0.578133930
     0.000000000  0.000000000  0.497705855
     0.166666667  0.500000000  0.537919892
     0.500000000  0.500000000  0.618347967
     0.166666667  0.500000000  0.598240948
     0.000000000  0.000000000  0.558026911
     0.833333333  0.500000000  0.638454986
     0.666666667  0.000000000  0.598240948
     0.333333333  0.000000000  0.698776042
     0.333333333  0.000000000  0.517812874
     0.500000000  0.500000000  0.558026911
     0.500000000  0.500000000  0.377063743
     0.666666667  0.000000000  0.658562004
     0.833333333  0.500000000  0.698776042
     0.000000000  0.000000000  0.678669023
     0.833333333  0.500000000  0.578133930
     0.666666667  0.000000000  0.537919892
     0.333333333  0.000000000  0.397170762
     0.166666667  0.500000000  0.477598836
     0.833333333  0.500000000  0.517812874
     0.666666667  0.000000000  0.477598836
     0.666666667  0.000000000  0.718883060
     0.500000000  0.500000000  0.497705855
     0.333333333  0.000000000  0.457491818
     0.833333333  0.500000000  0.397170762
     0.500000000  0.500000000  0.437384799
     0.000000000  0.000000000  0.618347967
     0.166666667  0.500000000  0.658562004
     0.333333333  0.000000000  0.638454986
     0.000000000  0.000000000  0.437384799
     0.500000000  0.500000000  0.678669023
     0.166666667  0.500000000  0.417277780
     0.833333333  0.500000000  0.457491818
     0.000000000  0.000000000  0.377063743
     0.666666667  0.000000000  0.417277780
     0.000000000  0.000000000  0.646672647
     0.500000000  0.500000000  0.586351591
     0.166666667  0.500000000  0.626565629
     0.666666667  0.000000000  0.626565629
     0.333333333  0.000000000  0.666779666
     0.500000000  0.500000000  0.646672647
     0.333333333  0.000000000  0.606458610
     0.833333333  0.500000000  0.606458610
     0.833333333  0.500000000  0.485816498
     0.000000000  0.000000000  0.586351591
     0.000000000  0.000000000  0.345067367
     0.166666667  0.500000000  0.324960349
     0.333333333  0.000000000  0.365174386
     0.500000000  0.500000000  0.345067367
     0.666666667  0.000000000  0.385281405
     0.833333333  0.500000000  0.365174386
     0.000000000  0.000000000  0.405388423
     0.166666667  0.500000000  0.385281405
     0.333333333  0.000000000  0.425495442
     0.500000000  0.500000000  0.405388423
     0.666666667  0.000000000  0.445602461
     0.166666667  0.500000000  0.566244573
     0.833333333  0.500000000  0.425495442
     0.166666667  0.500000000  0.445602461
     0.333333333  0.000000000  0.485816498
     0.500000000  0.500000000  0.465709479
     0.666666667  0.000000000  0.505923517
     0.666666667  0.000000000  0.686886685
     0.000000000  0.000000000  0.526030535
     0.166666667  0.500000000  0.505923517
     0.333333333  0.000000000  0.546137554
     0.500000000  0.500000000  0.526030535
     0.666666667  0.000000000  0.566244573
     0.833333333  0.500000000  0.546137554
     0.000000000  0.000000000  0.465709479
     0.833333333  0.500000000  0.666779666

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.015647225 -0.000000000  0.005511132     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800 -0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015061198     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.016589401  0.042046800  0.015061198

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.015647  0.000000  0.005511      2.000000
  0.031294  0.000000  0.011022      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.015647  0.042047  0.005511      4.000000
  0.031294  0.042047  0.011022      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.015647  0.084094  0.005511      4.000000
  0.031294  0.084094  0.011022      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    236
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   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=  13104
   dimension x,y,z NGX =   126 NGY =   48 NGZ =  700
   dimension x,y,z NGXF=   252 NGYF=   96 NGZF= 1400
   support grid    NGXF=   252 NGYF=   96 NGZF= 1400
   ions per type =              36  36  36
   NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.78, 16.53 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.78, 33.55, 33.06 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  31.27 11.64172.19*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     360.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      37.38       252.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.731418  1.382179  7.278738  0.534972
  Thomas-Fermi vector in A             =   1.823630
 
 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            56
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     4036.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -23.385356896  0.000000000 66.395781065     0.000000000  0.000000000  0.015061198

  length of vectors
    12.781819049  4.756604528 70.393711796     0.082947006  0.210234001  0.015061198


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.01564723  0.00000000  0.00551113       0.080
   0.03129445  0.00000000  0.01102226       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.01564723  0.04204680  0.00551113       0.160
   0.03129445  0.04204680  0.01102226       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.01564723  0.08409360  0.00551113       0.160
   0.03129445  0.08409360  0.01102226       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.66315029
   0.33333333  0.00000000  0.62293626
   0.66666667  0.00000000  0.40175905
   0.83333333  0.50000000  0.44197309
   0.00000000  0.00000000  0.42186607
   0.16666667  0.50000000  0.46208011
   0.33333333  0.00000000  0.56261520
   0.33333333  0.00000000  0.44197309
   0.50000000  0.50000000  0.48218713
   0.16666667  0.50000000  0.64304328
   0.00000000  0.00000000  0.60282924
   0.50000000  0.50000000  0.66315029
   0.66666667  0.00000000  0.46208011
   0.00000000  0.00000000  0.48218713
   0.16666667  0.50000000  0.52240116
   0.33333333  0.00000000  0.50229415
   0.50000000  0.50000000  0.54250818
   0.83333333  0.50000000  0.62293626
   0.66666667  0.00000000  0.58272222
   0.66666667  0.00000000  0.52240116
   0.83333333  0.50000000  0.56261520
   0.00000000  0.00000000  0.54250818
   0.16666667  0.50000000  0.58272222
   0.83333333  0.50000000  0.50229415
   0.50000000  0.50000000  0.42186607
   0.50000000  0.50000000  0.60282924
   0.33333333  0.00000000  0.68325731
   0.33333333  0.00000000  0.38165203
   0.66666667  0.00000000  0.64304328
   0.66666667  0.00000000  0.70336433
   0.83333333  0.50000000  0.38165203
   0.50000000  0.50000000  0.36154501
   0.00000000  0.00000000  0.36154501
   0.16666667  0.50000000  0.40175905
   0.83333333  0.50000000  0.68325731
   0.16666667  0.50000000  0.34143800
   0.16666667  0.50000000  0.35695672
   0.33333333  0.00000000  0.57813393
   0.00000000  0.00000000  0.49770585
   0.16666667  0.50000000  0.53791989
   0.50000000  0.50000000  0.61834797
   0.16666667  0.50000000  0.59824095
   0.00000000  0.00000000  0.55802691
   0.83333333  0.50000000  0.63845499
   0.66666667  0.00000000  0.59824095
   0.33333333  0.00000000  0.69877604
   0.33333333  0.00000000  0.51781287
   0.50000000  0.50000000  0.55802691
   0.50000000  0.50000000  0.37706374
   0.66666667  0.00000000  0.65856200
   0.83333333  0.50000000  0.69877604
   0.00000000  0.00000000  0.67866902
   0.83333333  0.50000000  0.57813393
   0.66666667  0.00000000  0.53791989
   0.33333333  0.00000000  0.39717076
   0.16666667  0.50000000  0.47759884
   0.83333333  0.50000000  0.51781287
   0.66666667  0.00000000  0.47759884
   0.66666667  0.00000000  0.71888306
   0.50000000  0.50000000  0.49770585
   0.33333333  0.00000000  0.45749182
   0.83333333  0.50000000  0.39717076
   0.50000000  0.50000000  0.43738480
   0.00000000  0.00000000  0.61834797
   0.16666667  0.50000000  0.65856200
   0.33333333  0.00000000  0.63845499
   0.00000000  0.00000000  0.43738480
   0.50000000  0.50000000  0.67866902
   0.16666667  0.50000000  0.41727778
   0.83333333  0.50000000  0.45749182
   0.00000000  0.00000000  0.37706374
   0.66666667  0.00000000  0.41727778
   0.00000000  0.00000000  0.64667265
   0.50000000  0.50000000  0.58635159
   0.16666667  0.50000000  0.62656563
   0.66666667  0.00000000  0.62656563
   0.33333333  0.00000000  0.66677967
   0.50000000  0.50000000  0.64667265
   0.33333333  0.00000000  0.60645861
   0.83333333  0.50000000  0.60645861
   0.83333333  0.50000000  0.48581650
   0.00000000  0.00000000  0.58635159
   0.00000000  0.00000000  0.34506737
   0.16666667  0.50000000  0.32496035
   0.33333333  0.00000000  0.36517439
   0.50000000  0.50000000  0.34506737
   0.66666667  0.00000000  0.38528140
   0.83333333  0.50000000  0.36517439
   0.00000000  0.00000000  0.40538842
   0.16666667  0.50000000  0.38528140
   0.33333333  0.00000000  0.42549544
   0.50000000  0.50000000  0.40538842
   0.66666667  0.00000000  0.44560246
   0.16666667  0.50000000  0.56624457
   0.83333333  0.50000000  0.42549544
   0.16666667  0.50000000  0.44560246
   0.33333333  0.00000000  0.48581650
   0.50000000  0.50000000  0.46570948
   0.66666667  0.00000000  0.50592352
   0.66666667  0.00000000  0.68688668
   0.00000000  0.00000000  0.52603054
   0.16666667  0.50000000  0.50592352
   0.33333333  0.00000000  0.54613755
   0.50000000  0.50000000  0.52603054
   0.66666667  0.00000000  0.56624457
   0.83333333  0.50000000  0.54613755
   0.00000000  0.00000000  0.46570948
   0.83333333  0.50000000  0.66677967
 
 position of ions in cartesian coordinates  (Angst):
 -15.50800631  0.00000000 44.03038176
 -10.30698035  0.00000000 41.36033935
  -0.87406611  0.00000000 26.67510605
   0.31581745  2.37830226 29.34514846
  -9.86548862  0.00000000 28.01012725
  -8.67560506  2.37830226 30.68016967
  -8.89635092  0.00000000 37.35527572
  -6.07509208  0.00000000 29.34514846
  -4.88520852  2.37830226 32.01519088
 -12.90749333  2.37830226 42.69536055
 -14.09737689  0.00000000 40.02531814
  -9.11709679  2.37830226 44.03038176
  -2.28469554  0.00000000 30.68016967
 -11.27611804  0.00000000 32.01519088
 -10.08623448  2.37830226 34.68523330
  -7.48572150  0.00000000 33.35021209
  -6.29583794  2.37830226 36.02025451
  -3.91607082  2.37830226 41.36033935
  -5.10595438  0.00000000 38.69029693
  -3.69532496  0.00000000 34.68523330
  -2.50544140  2.37830226 37.35527572
 -12.68674747  0.00000000 36.02025451
 -11.49686391  2.37830226 38.69029693
  -1.09481198  2.37830226 33.35021209
  -3.47457910  2.37830226 28.01012725
  -7.70646736  2.37830226 40.02531814
 -11.71760977  0.00000000 45.36540297
  -4.66446266  0.00000000 25.34008484
  -6.51658380  0.00000000 42.69536055
  -7.92721323  0.00000000 46.70042418
   1.72644687  2.37830226 25.34008484
  -2.06394967  2.37830226 24.00506363
  -8.45485920  0.00000000 24.00506363
  -7.26497564  2.37830226 26.67510605
  -5.32670024  2.37830226 45.36540297
  -5.85434622  2.37830226 22.67004242
  -6.21725722  2.37830226 23.70042051
  -9.25926193  0.00000000 38.38565381
 -11.63902905  0.00000000 33.04556897
 -10.44914549  2.37830226 35.71561139
  -8.06937837  2.37830226 41.05569623
 -11.85977491  2.37830226 39.72067502
 -13.04965847  0.00000000 37.05063260
  -4.27898182  2.37830226 42.39071744
  -5.46886538  0.00000000 39.72067502
 -12.08052077  0.00000000 46.39578107
  -7.84863250  0.00000000 34.38059018
  -6.65874894  2.37830226 37.05063260
  -2.42686068  2.37830226 25.03544172
  -6.87949481  0.00000000 43.72573865
  -5.68961125  2.37830226 46.39578107
 -15.87091731  0.00000000 45.06075986
  -2.86835240  2.37830226 38.38565381
  -4.05823596  0.00000000 35.71561139
  -5.02737366  0.00000000 26.37046293
  -9.03851606  2.37830226 31.71054777
  -1.45772298  2.37830226 34.38059018
  -2.64760654  0.00000000 31.71054777
  -8.29012423  0.00000000 47.73080227
  -5.24811952  2.37830226 33.04556897
  -6.43800308  0.00000000 30.37552656
   1.36353587  2.37830226 26.37046293
  -3.83749010  2.37830226 29.04050535
 -14.46028789  0.00000000 41.05569623
 -13.27040433  2.37830226 43.72573865
 -10.66989135  0.00000000 42.39071744
 -10.22839962  0.00000000 29.04050535
  -9.48000779  2.37830226 45.06075986
  -7.62788664  2.37830226 27.70548414
  -0.04709356  2.37830226 30.37552656
  -8.81777020  0.00000000 25.03544172
  -1.23697712  0.00000000 27.70548414
 -15.12267065  0.00000000 42.93633552
  -7.32113171  2.37830226 38.93127189
 -12.52215767  2.37830226 41.60131431
  -6.13124815  0.00000000 41.60131431
 -11.33227411  0.00000000 44.27135672
  -8.73176113  2.37830226 42.93633552
  -9.92164469  0.00000000 40.26629310
  -3.53073516  2.37830226 40.26629310
  -0.70947632  2.37830226 32.25616584
 -13.71204123  0.00000000 38.93127189
  -8.06952354  0.00000000 22.91101738
  -5.46901056  2.37830226 21.57599617
  -4.27912700  0.00000000 24.24603859
  -1.67861402  2.37830226 22.91101738
  -0.48873046  0.00000000 25.58105980
   2.11178253  2.37830226 24.24603859
  -9.48015296  0.00000000 26.91608101
  -6.87963998  2.37830226 25.58105980
  -5.68975642  0.00000000 28.25110222
  -3.08924344  2.37830226 26.91608101
  -1.89935988  0.00000000 29.58612342
 -11.11152825  2.37830226 37.59625068
   0.70115310  2.37830226 28.25110222
  -8.29026940  2.37830226 29.58612342
  -7.10038584  0.00000000 32.25616584
  -4.49987286  2.37830226 30.92114463
  -3.30998930  0.00000000 33.59118705
  -7.54187757  0.00000000 45.60637793
 -12.30141181  0.00000000 34.92620826
  -9.70089883  2.37830226 33.59118705
  -8.51101527  0.00000000 36.26122947
  -5.91050228  2.37830226 34.92620826
  -4.72061872  0.00000000 37.59625068
  -2.12010574  2.37830226 36.26122947
 -10.89078239  0.00000000 30.92114463
  -4.94136459  2.37830226 44.27135672
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  247601
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  247622
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  247720
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  247643
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  247552
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  247510
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  247268
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  247306
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  247395

 maximum and minimum number of plane-waves per node :     31101    30854

 maximum number of plane-waves:    247720
 maximum index in each direction: 
   IXMAX=   31   IYMAX=   11   IZMAX=  172
   IXMIN=  -31   IYMIN=  -12   IZMIN= -172


 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   543237. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     107080. kBytes
   fftplans  :      51623. kBytes
   grid      :      90402. kBytes
   one-center:         43. kBytes
   wavefun   :     264089. kBytes
 
     INWAV:  cpu time     28.6972: real time     28.9283
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 63   NGY = 23   NGZ =345
  (NGX  =252   NGY  = 96   NGZ  =***)
  gives a total of 499905 points

 initial charge density was supplied:
 number of electron     360.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           638 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.111
 Maximum number of real-space cells 3x 8x 1
 Maximum number of reciprocal cells 2x 1x10

    FEWALD:  cpu time      0.0068: real time      0.0068


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




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


    POTLOK:  cpu time      0.3649: real time      0.3709
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     42.3881: real time     42.9274
 BZINTS: Fermi energy:   -4.594999;  360.000000 electrons
         Band energy:-0.441316E+04;  BLOECHL correction:   -0.005259
       DOS:  cpu time      0.0339: real time      0.0342
    CHARGE:  cpu time      1.4858: real time      1.5017
    MIXING:  cpu time      0.0198: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time     44.2997: real time     44.8617

 eigenvalue-minimisations  :  5176
 total energy-change (2. order) :-0.7095482E+03  (-0.7276130E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5717880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017219      0.000000     -2.888092 electrons x Angstroem
 Tr[quadrupol]     -6140.167015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233335 eV
 added-field ion interaction         54.659940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18957E+00    rms(broyden)= 0.18957E+00
  rms(prec ) = 0.25801E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.36532470
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435779.24798995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52261886
  PAW double counting   =     32396.61316449   -32471.27620310
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4413.15844399
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.54823133 eV

  energy without entropy =     -709.54823133  energy(sigma->0) =     -709.54823133


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




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


    POTLOK:  cpu time      0.3456: real time      0.3512
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     51.5454: real time     52.2528
 BZINTS: Fermi energy:   -4.115973;  360.000000 electrons
         Band energy:-0.441116E+04;  BLOECHL correction:   -0.008776
       DOS:  cpu time      0.0339: real time      0.0341
    CHARGE:  cpu time      1.4780: real time      1.4961
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     53.4293: real time     54.1608

 eigenvalue-minimisations  :  6376
 total energy-change (2. order) :-0.6164149E+01  (-0.5805557E+01)
 number of electron     359.9999999 magnetization 
 augmentation part       10.3073997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.090823      0.000000     -3.097068 electrons x Angstroem
 Tr[quadrupol]     -6140.893397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268323 eV
 added-field ion interaction         58.615015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32247E+01    rms(broyden)= 0.32247E+01
  rms(prec ) = 0.39251E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0421
  0.0421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.28541136
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435791.85460025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1282.08878479
  PAW double counting   =     32431.13344169   -32505.83903246
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4411.15968329
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -715.71238048 eV

  energy without entropy =     -715.71238048  energy(sigma->0) =     -715.71238048


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




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


    POTLOK:  cpu time      0.3509: real time      0.3533
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     46.4931: real time     46.9491
 BZINTS: Fermi energy:   -4.416846;  360.000000 electrons
         Band energy:-0.440762E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      1.4812: real time      1.4937
    MIXING:  cpu time      0.0183: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time     48.3605: real time     48.8316

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.5257330E+01  (-0.4301804E+01)
 number of electron     359.9999999 magnetization 
 augmentation part       10.3997079 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041626      0.000000     -2.957388 electrons x Angstroem
 Tr[quadrupol]     -6140.594366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244666 eV
 added-field ion interaction         55.971438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10310E+01    rms(broyden)= 0.10310E+01
  rms(prec ) = 0.11981E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0645
  0.0645  0.0645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.66549173
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435787.18877566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.74708229
  PAW double counting   =     32412.93931664   -32487.63332739
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.61813545
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.45505016 eV

  energy without entropy =     -710.45505016  energy(sigma->0) =     -710.45505016


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




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


    POTLOK:  cpu time      0.3525: real time      0.3548
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     45.6687: real time     46.0820
 BZINTS: Fermi energy:   -4.526424;  360.000000 electrons
         Band energy:-0.440939E+04;  BLOECHL correction:   -0.005342
       DOS:  cpu time      0.0367: real time      0.0370
    CHARGE:  cpu time      1.4783: real time      1.4907
    MIXING:  cpu time      0.0201: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time     47.5613: real time     47.9897

 eigenvalue-minimisations  :  5648
 total energy-change (2. order) : 0.8219403E+00  (-0.5295799E+00)
 number of electron     359.9999999 magnetization 
 augmentation part       10.4490225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028611      0.000000     -2.920435 electrons x Angstroem
 Tr[quadrupol]     -6140.394645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238590 eV
 added-field ion interaction         55.272050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53212E+00    rms(broyden)= 0.53211E+00
  rms(prec ) = 0.62608E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0865
  0.1043  0.1043  0.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.97218009
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.80022673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.63777652
  PAW double counting   =     32405.77875969   -32480.46154569
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.39335146
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.63310990 eV

  energy without entropy =     -709.63310990  energy(sigma->0) =     -709.63310990


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




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


    POTLOK:  cpu time      0.3525: real time      0.3549
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     41.7362: real time     42.1033
 BZINTS: Fermi energy:   -4.509068;  360.000000 electrons
         Band energy:-0.441070E+04;  BLOECHL correction:   -0.007584
       DOS:  cpu time      0.0375: real time      0.0377
    CHARGE:  cpu time      1.4810: real time      1.4935
    MIXING:  cpu time      0.0205: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time     43.6330: real time     44.0154

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) :-0.6486495E-01  (-0.3778573E+00)
 number of electron     359.9999999 magnetization 
 augmentation part       10.4584527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025129      0.000000     -2.910550 electrons x Angstroem
 Tr[quadrupol]     -6140.352771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236978 eV
 added-field ion interaction         55.084983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69406E+00    rms(broyden)= 0.69405E+00
  rms(prec ) = 0.75890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0894
  0.1264  0.1264  0.0524  0.0524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.78672518
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435782.32594336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.58679574
  PAW double counting   =     32402.59355246   -32477.26836987
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4410.70403267
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.69797485 eV

  energy without entropy =     -709.69797485  energy(sigma->0) =     -709.69797485


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




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


    POTLOK:  cpu time      0.3516: real time      0.3545
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     41.6924: real time     42.0672
 BZINTS: Fermi energy:   -4.586248;  360.000000 electrons
         Band energy:-0.441226E+04;  BLOECHL correction:   -0.005219
       DOS:  cpu time      0.0352: real time      0.0354
    CHARGE:  cpu time      1.4755: real time      1.4880
    MIXING:  cpu time      0.0196: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time     43.5795: real time     43.9702

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.1589983E+00  (-0.1852968E+00)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5328533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021674      0.000000     -2.900740 electrons x Angstroem
 Tr[quadrupol]     -6140.252453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235383 eV
 added-field ion interaction         54.899310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77653E-01    rms(broyden)= 0.77628E-01
  rms(prec ) = 0.79949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1231
  0.1958  0.1958  0.1175  0.0531  0.0531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.60264711
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435780.39371888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.54102650
  PAW double counting   =     32399.29755801   -32473.96430434
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4412.25548264
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53897658 eV

  energy without entropy =     -709.53897658  energy(sigma->0) =     -709.53897658


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




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


    POTLOK:  cpu time      0.3553: real time      0.3578
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     42.5047: real time     42.8911
 BZINTS: Fermi energy:   -4.575239;  360.000000 electrons
         Band energy:-0.441162E+04;  BLOECHL correction:   -0.003901
       DOS:  cpu time      0.0339: real time      0.0341
    CHARGE:  cpu time      1.4650: real time      1.4779
    MIXING:  cpu time      0.0207: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time     44.3826: real time     44.7849

 eigenvalue-minimisations  :  5140
 total energy-change (2. order) : 0.4316997E-02  (-0.2665527E-02)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5310054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022902      0.000000     -2.904226 electrons x Angstroem
 Tr[quadrupol]     -6140.272443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235949 eV
 added-field ion interaction         54.965284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66690E-01    rms(broyden)= 0.66689E-01
  rms(prec ) = 0.68983E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2123
  0.4498  0.4498  0.1341  0.1341  0.0529  0.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.66805437
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435781.10798258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.56161475
  PAW double counting   =     32400.50768912   -32475.17746280
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4411.61987011
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53465958 eV

  energy without entropy =     -709.53465958  energy(sigma->0) =     -709.53465958


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




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


    POTLOK:  cpu time      0.3535: real time      0.3558
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     40.7530: real time     41.1239
 BZINTS: Fermi energy:   -4.573376;  360.000000 electrons
         Band energy:-0.441124E+04;  BLOECHL correction:   -0.003475
       DOS:  cpu time      0.0360: real time      0.0362
    CHARGE:  cpu time      1.4688: real time      1.4816
    MIXING:  cpu time      0.0205: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time     42.6363: real time     43.0227

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.4761129E-03  (-0.6627460E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5306715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023888      0.000000     -2.907027 electrons x Angstroem
 Tr[quadrupol]     -6140.306349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236404 eV
 added-field ion interaction         55.018293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49993E-01    rms(broyden)= 0.49993E-01
  rms(prec ) = 0.51891E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2971
  0.7031  0.7031  0.2911  0.1383  0.1383  0.0529  0.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.72060848
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435781.53818205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.56343849
  PAW double counting   =     32400.70458172   -32475.37455546
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4411.24337231
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53418347 eV

  energy without entropy =     -709.53418347  energy(sigma->0) =     -709.53418347


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




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


    POTLOK:  cpu time      0.3546: real time      0.3570
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     43.9216: real time     44.3553
 BZINTS: Fermi energy:   -4.567213;  360.000000 electrons
         Band energy:-0.441087E+04;  BLOECHL correction:   -0.002611
       DOS:  cpu time      0.0360: real time      0.0362
    CHARGE:  cpu time      1.4661: real time      1.4788
    MIXING:  cpu time      0.0223: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time     45.8044: real time     46.2536

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) : 0.1405739E-02  (-0.5971471E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5304460 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.024946      0.000000     -2.910030 electrons x Angstroem
 Tr[quadrupol]     -6140.335644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236893 eV
 added-field ion interaction         55.075128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43433E-01    rms(broyden)= 0.43433E-01
  rms(prec ) = 0.45611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4072
  1.0709  1.0709  0.3679  0.3679  0.1372  0.1372  0.0529  0.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.77695435
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435781.96613442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.56253124
  PAW double counting   =     32400.37934792   -32475.04916181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4410.86961269
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53277773 eV

  energy without entropy =     -709.53277773  energy(sigma->0) =     -709.53277773


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




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


    POTLOK:  cpu time      0.3528: real time      0.3553
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     41.7131: real time     42.1018
 BZINTS: Fermi energy:   -4.564424;  360.000000 electrons
         Band energy:-0.441038E+04;  BLOECHL correction:   -0.002086
       DOS:  cpu time      0.0370: real time      0.0372
    CHARGE:  cpu time      1.4843: real time      1.4973
    MIXING:  cpu time      0.0233: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     43.6145: real time     44.0189

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.8821557E-03  (-0.6456821E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026263      0.000000     -2.913768 electrons x Angstroem
 Tr[quadrupol]     -6140.378846

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237502 eV
 added-field ion interaction         55.145878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24673E-01    rms(broyden)= 0.24673E-01
  rms(prec ) = 0.26407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4306
  1.1845  1.1845  0.4281  0.4281  0.1373  0.1373  0.0529  0.0529  0.2694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.84709542
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435782.52635813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.56174821
  PAW double counting   =     32399.74176920   -32474.41114605
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4410.37830190
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53189557 eV

  energy without entropy =     -709.53189557  energy(sigma->0) =     -709.53189557


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




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


    POTLOK:  cpu time      0.3519: real time      0.3546
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.5810: real time     40.9526
 BZINTS: Fermi energy:   -4.565503;  360.000000 electrons
         Band energy:-0.441034E+04;  BLOECHL correction:   -0.002061
       DOS:  cpu time      0.0359: real time      0.0361
    CHARGE:  cpu time      1.4698: real time      1.4826
    MIXING:  cpu time      0.0219: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     42.4659: real time     42.8532

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.4680806E-03  (-0.9904116E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5292731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026294      0.000000     -2.913856 electrons x Angstroem
 Tr[quadrupol]     -6140.384863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237516 eV
 added-field ion interaction         55.147542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25791E-01    rms(broyden)= 0.25791E-01
  rms(prec ) = 0.28215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5238
  1.5699  1.5699  0.5458  0.5458  0.0529  0.0529  0.1373  0.1373  0.3133  0.3133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.84874562
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435782.56878596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.56018029
  PAW double counting   =     32399.31097794   -32473.97971885
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4410.33612422
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53142749 eV

  energy without entropy =     -709.53142749  energy(sigma->0) =     -709.53142749


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




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


    POTLOK:  cpu time      0.3530: real time      0.3553
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     40.9358: real time     41.3129
 BZINTS: Fermi energy:   -4.563977;  360.000000 electrons
         Band energy:-0.440986E+04;  BLOECHL correction:   -0.002389
       DOS:  cpu time      0.0363: real time      0.0365
    CHARGE:  cpu time      1.4825: real time      1.4956
    MIXING:  cpu time      0.0222: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     42.8339: real time     43.2268

 eigenvalue-minimisations  :  4984
 total energy-change (2. order) :-0.1016574E-02  (-0.3015995E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5219840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027452      0.000000     -2.917145 electrons x Angstroem
 Tr[quadrupol]     -6140.436469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238053 eV
 added-field ion interaction         55.209802 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51425E-01    rms(broyden)= 0.51424E-01
  rms(prec ) = 0.60857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4876
  1.5853  1.5853  0.5526  0.5526  0.3243  0.3243  0.1373  0.1373  0.0529  0.0529
  0.0585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.91046914
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.10491595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.55340745
  PAW double counting   =     32397.86391915   -32472.53134215
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.85727937
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53244407 eV

  energy without entropy =     -709.53244407  energy(sigma->0) =     -709.53244407


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




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


    POTLOK:  cpu time      0.3518: real time      0.3542
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     39.7308: real time     40.0922
 BZINTS: Fermi energy:   -4.564868;  360.000000 electrons
         Band energy:-0.440990E+04;  BLOECHL correction:   -0.002488
       DOS:  cpu time      0.0368: real time      0.0371
    CHARGE:  cpu time      1.4853: real time      1.4982
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     41.6319: real time     42.0091

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.3291990E-03  (-0.2103421E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5244623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027326      0.000000     -2.916786 electrons x Angstroem
 Tr[quadrupol]     -6140.435349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237994 eV
 added-field ion interaction         55.202999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41151E-01    rms(broyden)= 0.41151E-01
  rms(prec ) = 0.47845E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5094
  1.6582  1.6582  0.5856  0.5856  0.3731  0.3731  0.0529  0.0529  0.1373  0.1373
  0.2715  0.2265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.90372460
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.05334417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.55131427
  PAW double counting   =     32397.66176536   -32472.32885588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.90001671
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53211487 eV

  energy without entropy =     -709.53211487  energy(sigma->0) =     -709.53211487


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




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


    POTLOK:  cpu time      0.3510: real time      0.3536
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     37.6971: real time     38.0419
 BZINTS: Fermi energy:   -4.565576;  360.000000 electrons
         Band energy:-0.440985E+04;  BLOECHL correction:   -0.002525
       DOS:  cpu time      0.0338: real time      0.0340
    CHARGE:  cpu time      1.4877: real time      1.5007
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     39.5972: real time     39.9580

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) : 0.3003385E-03  (-0.2084856E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5250530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027347      0.000000     -2.916847 electrons x Angstroem
 Tr[quadrupol]     -6140.440910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238004 eV
 added-field ion interaction         55.204145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30623E-01    rms(broyden)= 0.30623E-01
  rms(prec ) = 0.37652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  2.1391  2.1391  0.7508  0.7508  0.4752  0.4752  0.0529  0.0529  0.1373  0.1373
  0.3249  0.3249  0.1769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.90486051
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.09980587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.55035064
  PAW double counting   =     32397.26256181   -32471.92931376
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.85376553
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53181453 eV

  energy without entropy =     -709.53181453  energy(sigma->0) =     -709.53181453


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




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


    POTLOK:  cpu time      0.3493: real time      0.3518
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     38.0453: real time     38.3893
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.570515;  359.964215 electrons
         Band energy:-0.440976E+04;  BLOECHL correction:   -0.001652
       DOS:  cpu time      0.0269: real time      0.0270
    CHARGE:  cpu time      1.4683: real time      1.4807
    MIXING:  cpu time      0.0225: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     39.9175: real time     40.2769

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) : 0.1697056E-02  (-0.3749161E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5289959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026909      0.000000     -2.915602 electrons x Angstroem
 Tr[quadrupol]     -6140.444690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237801 eV
 added-field ion interaction         55.180598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33302E-01    rms(broyden)= 0.33302E-01
  rms(prec ) = 0.35910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6144
  2.2719  2.2719  0.8491  0.8491  0.5119  0.5119  0.3214  0.3214  0.0529  0.0529
  0.1373  0.1373  0.1801  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.88151636
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.00207472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.54314839
  PAW double counting   =     32396.16908793   -32470.83441708
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.92067603
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53011747 eV

  energy without entropy =     -709.53011747  energy(sigma->0) =     -709.53011747


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




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


    POTLOK:  cpu time      0.3494: real time      0.3530
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     39.7995: real time     40.4880
 BZINTS: Fermi energy:   -4.570926;  360.000000 electrons
         Band energy:-0.440979E+04;  BLOECHL correction:   -0.002129
       DOS:  cpu time      0.0340: real time      0.0342
    CHARGE:  cpu time      1.4702: real time      1.4832
    MIXING:  cpu time      0.0227: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     41.6802: real time     42.3857

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.2594694E-04  (-0.9885434E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026930      0.000000     -2.915663 electrons x Angstroem
 Tr[quadrupol]     -6140.460341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237811 eV
 added-field ion interaction         55.181739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10825E-01    rms(broyden)= 0.10825E-01
  rms(prec ) = 0.13249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6128
  2.2460  2.2460  0.9337  0.9337  0.5450  0.5450  0.4005  0.0529  0.0529  0.1373
  0.1373  0.2794  0.2794  0.2339  0.1690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.88264778
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.13246530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53978282
  PAW double counting   =     32395.45945586   -32470.12425925
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.78855112
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53009153 eV

  energy without entropy =     -709.53009153  energy(sigma->0) =     -709.53009153


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




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


    POTLOK:  cpu time      0.3499: real time      0.3521
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     38.6409: real time     38.9936
 BZINTS: Fermi energy:   -4.571200;  360.000000 electrons
         Band energy:-0.440974E+04;  BLOECHL correction:   -0.002161
       DOS:  cpu time      0.0364: real time      0.0366
    CHARGE:  cpu time      1.4769: real time      1.4898
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     40.5335: real time     40.9019

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.1666305E-04  (-0.7706834E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026957      0.000000     -2.915740 electrons x Angstroem
 Tr[quadrupol]     -6140.465376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237823 eV
 added-field ion interaction         55.183198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93256E-02    rms(broyden)= 0.93255E-02
  rms(prec ) = 0.11826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  2.4726  2.4726  1.0998  1.0998  0.6488  0.6488  0.5057  0.5057  0.0529  0.0529
  0.1373  0.1373  0.3181  0.3181  0.1979  0.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.88409425
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.18685169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53945414
  PAW double counting   =     32395.43330443   -32470.09810417
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.73526949
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53007486 eV

  energy without entropy =     -709.53007486  energy(sigma->0) =     -709.53007486


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




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


    POTLOK:  cpu time      0.3506: real time      0.3527
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     36.9646: real time     37.2958
 BZINTS: Fermi energy:   -4.573101;  360.000000 electrons
         Band energy:-0.440968E+04;  BLOECHL correction:   -0.002266
       DOS:  cpu time      0.0363: real time      0.0366
    CHARGE:  cpu time      1.4712: real time      1.4839
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     38.8515: real time     39.1980

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.1916025E-03  (-0.1126581E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026812      0.000000     -2.915328 electrons x Angstroem
 Tr[quadrupol]     -6140.473412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237756 eV
 added-field ion interaction         55.175414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10612E-01    rms(broyden)= 0.10612E-01
  rms(prec ) = 0.12785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  3.2082  3.2082  1.2664  1.2664  0.7546  0.7546  0.6169  0.6169  0.4684  0.3132
  0.3132  0.0529  0.0529  0.1373  0.1373  0.2014  0.1666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.87637704
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.23690231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53738301
  PAW double counting   =     32395.28437059   -32469.94893735
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.67547191
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52988326 eV

  energy without entropy =     -709.52988326  energy(sigma->0) =     -709.52988326


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




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


    POTLOK:  cpu time      0.3477: real time      0.3500
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     38.4654: real time     38.8059
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.576601;  359.986824 electrons
         Band energy:-0.440950E+04;  BLOECHL correction:   -0.002344
       DOS:  cpu time      0.0260: real time      0.0261
    CHARGE:  cpu time      1.4744: real time      1.4876
    MIXING:  cpu time      0.0455: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     40.3665: real time     40.7230

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.3999278E-03  (-0.5690122E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5356199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026426      0.000000     -2.914233 electrons x Angstroem
 Tr[quadrupol]     -6140.489287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237578 eV
 added-field ion interaction         55.154672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32435E-01    rms(broyden)= 0.32434E-01
  rms(prec ) = 0.38988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  3.1799  3.1799  1.2048  1.2048  0.7257  0.7257  0.7017  0.6195  0.4924  0.3131
  0.3131  0.0529  0.0529  0.1373  0.1373  0.2017  0.1666  0.0878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.85581405
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.33181504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53288384
  PAW double counting   =     32394.90263237   -32469.56656593
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.55653016
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53028319 eV

  energy without entropy =     -709.53028319  energy(sigma->0) =     -709.53028319


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




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


    POTLOK:  cpu time      0.3493: real time      0.3515
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     36.3168: real time     36.6399
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.575950;  360.074625 electrons
         Band energy:-0.440997E+04;  BLOECHL correction:   -0.002359
       DOS:  cpu time      0.0256: real time      0.0258
    CHARGE:  cpu time      1.4698: real time      1.4822
    MIXING:  cpu time      0.0244: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time     38.1909: real time     38.5291

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.3618678E-03  (-0.1096355E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5361587 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026377      0.000000     -2.914092 electrons x Angstroem
 Tr[quadrupol]     -6140.481868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237555 eV
 added-field ion interaction         55.152006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33897E-01    rms(broyden)= 0.33897E-01
  rms(prec ) = 0.41438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  3.1620  3.1620  1.1531  1.1531  0.7954  0.7129  0.7129  0.5913  0.4870  0.3134
  0.3134  0.0529  0.0529  0.1373  0.1373  0.2012  0.1665  0.2360  0.2360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.85317088
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.25480109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53413494
  PAW double counting   =     32395.23438646   -32469.89858416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.63152602
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52992132 eV

  energy without entropy =     -709.52992132  energy(sigma->0) =     -709.52992132


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




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


    POTLOK:  cpu time      0.3537: real time      0.3563
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     37.6127: real time     37.9488
 BZINTS: Fermi energy:   -4.575020;  360.000000 electrons
         Band energy:-0.440966E+04;  BLOECHL correction:   -0.002401
       DOS:  cpu time      0.0357: real time      0.0359
    CHARGE:  cpu time      1.4786: real time      1.4912
    MIXING:  cpu time      0.0247: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time     39.5094: real time     39.8611

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) : 0.2174990E-03  (-0.4969718E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5361615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026433      0.000000     -2.914251 electrons x Angstroem
 Tr[quadrupol]     -6140.478942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237581 eV
 added-field ion interaction         55.155020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30756E-01    rms(broyden)= 0.30756E-01
  rms(prec ) = 0.38694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  2.9026  2.9026  1.5969  1.0345  1.0345  0.6648  0.6648  0.4468  0.4468  0.5032
  0.5032  0.0529  0.0529  0.1373  0.1373  0.3140  0.3140  0.1665  0.2009  0.2458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.85615858
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.22547336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53490745
  PAW double counting   =     32395.38713437   -32470.05149462
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.66423390
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52970382 eV

  energy without entropy =     -709.52970382  energy(sigma->0) =     -709.52970382


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




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


    POTLOK:  cpu time      0.3503: real time      0.3526
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     36.1040: real time     36.4241
 BZINTS: Fermi energy:   -4.574744;  360.000000 electrons
         Band energy:-0.440966E+04;  BLOECHL correction:   -0.002529
       DOS:  cpu time      0.0355: real time      0.0357
    CHARGE:  cpu time      1.4729: real time      1.4855
    MIXING:  cpu time      0.0236: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     37.9907: real time     38.3261

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.9807415E-04  (-0.5250098E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026509      0.000000     -2.914467 electrons x Angstroem
 Tr[quadrupol]     -6140.480357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237616 eV
 added-field ion interaction         55.159116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10063E-01    rms(broyden)= 0.10062E-01
  rms(prec ) = 0.12575E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  3.4810  3.4810  1.3338  1.3338  0.8718  0.8718  0.6481  0.6481  0.3735  0.3735
  0.5227  0.5227  0.0529  0.0529  0.3137  0.3137  0.1373  0.1373  0.1665  0.2008
  0.2204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.86021915
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.23669510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53491930
  PAW double counting   =     32395.43338104   -32470.09777964
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.65714432
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52980190 eV

  energy without entropy =     -709.52980190  energy(sigma->0) =     -709.52980190


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




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


    POTLOK:  cpu time      0.3479: real time      0.3505
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     36.1215: real time     36.4738
 BZINTS: Fermi energy:   -4.575616;  360.000000 electrons
         Band energy:-0.440954E+04;  BLOECHL correction:   -0.002424
       DOS:  cpu time      0.0366: real time      0.0369
    CHARGE:  cpu time      1.4677: real time      1.4808
    MIXING:  cpu time      0.0250: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time     38.0052: real time     38.3736

 eigenvalue-minimisations  :  4024
 total energy-change (2. order) :-0.1080289E-03  (-0.2922981E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5357018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026456      0.000000     -2.914318 electrons x Angstroem
 Tr[quadrupol]     -6140.493488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237592 eV
 added-field ion interaction         55.156297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28375E-01    rms(broyden)= 0.28375E-01
  rms(prec ) = 0.35400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  3.6345  3.6345  1.5127  1.5127  0.9625  0.9625  0.6909  0.6909  0.5981  0.5981
  0.3800  0.3800  0.4811  0.3137  0.3137  0.0529  0.0529  0.1373  0.1373  0.1665
  0.2024  0.1969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.85742491
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.34440451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53261717
  PAW double counting   =     32395.27697822   -32469.94109644
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.54472695
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52990992 eV

  energy without entropy =     -709.52990992  energy(sigma->0) =     -709.52990992


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




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


    POTLOK:  cpu time      0.3496: real time      0.3519
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.2722: real time     34.5816
 BZINTS: Fermi energy:   -4.574752;  360.000000 electrons
         Band energy:-0.440952E+04;  BLOECHL correction:   -0.002578
       DOS:  cpu time      0.0383: real time      0.0386
    CHARGE:  cpu time      1.4818: real time      1.4946
    MIXING:  cpu time      0.0250: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time     36.1714: real time     36.4964

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) : 0.6204948E-04  ( 0.1577055E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5340378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026587      0.000000     -2.914688 electrons x Angstroem
 Tr[quadrupol]     -6140.496963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237652 eV
 added-field ion interaction         55.163290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17202E-01    rms(broyden)= 0.17202E-01
  rms(prec ) = 0.21634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  3.7150  3.7150  1.4828  1.4828  0.9340  0.9340  0.6761  0.6761  0.6485  0.6485
  0.5666  0.4996  0.3800  0.3800  0.3137  0.3137  0.0529  0.0529  0.1373  0.1373
  0.1665  0.1998  0.2055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.86435720
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.37732783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53299913
  PAW double counting   =     32395.41269214   -32470.07693367
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.51893252
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52984788 eV

  energy without entropy =     -709.52984788  energy(sigma->0) =     -709.52984788


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




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


    POTLOK:  cpu time      0.3483: real time      0.3507
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     34.3930: real time     34.7024
 BZINTS: Fermi energy:   -4.574572;  360.000000 electrons
         Band energy:-0.440947E+04;  BLOECHL correction:   -0.002554
       DOS:  cpu time      0.0333: real time      0.0335
    CHARGE:  cpu time      1.4747: real time      1.4872
    MIXING:  cpu time      0.0269: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time     36.2813: real time     36.6062

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.8134753E-05  (-0.4035771E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026636      0.000000     -2.914829 electrons x Angstroem
 Tr[quadrupol]     -6140.502151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237675 eV
 added-field ion interaction         55.165952 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10898E-01    rms(broyden)= 0.10897E-01
  rms(prec ) = 0.13346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  3.7102  3.7102  1.5947  1.5947  1.0361  1.0361  0.6374  0.6374  0.6206  0.6206
  0.6614  0.6069  0.3808  0.3808  0.4918  0.3137  0.3137  0.0529  0.0529  0.1373
  0.1373  0.1665  0.1997  0.2052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.86699645
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.42626542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53303867
  PAW double counting   =     32395.43666369   -32470.10084726
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.47273982
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52985601 eV

  energy without entropy =     -709.52985601  energy(sigma->0) =     -709.52985601


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




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


    POTLOK:  cpu time      0.3478: real time      0.3499
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     34.3558: real time     34.6578
 BZINTS: Fermi energy:   -4.574720;  360.000000 electrons
         Band energy:-0.440935E+04;  BLOECHL correction:   -0.002405
       DOS:  cpu time      0.0363: real time      0.0365
    CHARGE:  cpu time      1.4653: real time      1.4778
    MIXING:  cpu time      0.0260: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     36.2379: real time     36.5551

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.5506311E-04  (-0.1276898E-03)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5361730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026690      0.000000     -2.914982 electrons x Angstroem
 Tr[quadrupol]     -6140.514844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237700 eV
 added-field ion interaction         55.168861 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29268E-01    rms(broyden)= 0.29268E-01
  rms(prec ) = 0.37386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  3.6924  3.6924  2.0824  1.1246  1.1246  0.8102  0.8102  0.8457  0.6925  0.6542
  0.6542  0.5552  0.5552  0.3802  0.3802  0.4929  0.3137  0.3137  0.0529  0.0529
  0.1373  0.1373  0.1665  0.1998  0.2055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.86988103
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.54716968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53198102
  PAW double counting   =     32395.33194819   -32469.99598021
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.35375897
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52980095 eV

  energy without entropy =     -709.52980095  energy(sigma->0) =     -709.52980095


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




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


    POTLOK:  cpu time      0.3489: real time      0.3512
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time     33.4233: real time     33.7233
 BZINTS: Fermi energy:   -4.574295;  360.000000 electrons
         Band energy:-0.440928E+04;  BLOECHL correction:   -0.002517
       DOS:  cpu time      0.0365: real time      0.0368
    CHARGE:  cpu time      1.4715: real time      1.4838
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     35.3170: real time     35.6321

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.9193900E-04  (-0.6136285E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5340476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026845      0.000000     -2.915421 electrons x Angstroem
 Tr[quadrupol]     -6140.523112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237771 eV
 added-field ion interaction         55.177168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17292E-01    rms(broyden)= 0.17292E-01
  rms(prec ) = 0.21808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8351
  3.8429  3.8429  1.9219  1.9219  1.0835  1.0835  0.9053  0.9053  0.6538  0.6538
  0.5786  0.5786  0.3800  0.3800  0.4838  0.4588  0.4588  0.3137  0.3137  0.0529
  0.0529  0.1373  0.1373  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.87811598
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.63390260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53211338
  PAW double counting   =     32395.37150533   -32470.03556483
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.27545783
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52989289 eV

  energy without entropy =     -709.52989289  energy(sigma->0) =     -709.52989289


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




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


    POTLOK:  cpu time      0.3487: real time      0.3511
    SETDIJ:  cpu time      0.0281: real time      0.0282
     EDDAV:  cpu time     32.4086: real time     32.6930
 BZINTS: Fermi energy:   -4.574202;  360.000000 electrons
         Band energy:-0.440921E+04;  BLOECHL correction:   -0.002510
       DOS:  cpu time      0.0378: real time      0.0380
    CHARGE:  cpu time      1.4811: real time      1.4936
    MIXING:  cpu time      0.0267: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     34.3309: real time     34.6308

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1259288E-04  (-0.4366322E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298778 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026929      0.000000     -2.915659 electrons x Angstroem
 Tr[quadrupol]     -6140.530827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237810 eV
 added-field ion interaction         55.181666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10179E-01    rms(broyden)= 0.10178E-01
  rms(prec ) = 0.12716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8492
  3.6626  3.6626  2.2914  2.2914  1.1449  1.1449  0.9053  0.9053  0.6912  0.6912
  0.6285  0.6285  0.6061  0.3799  0.3799  0.4916  0.4214  0.4214  0.3137  0.3137
  0.0529  0.0529  0.1373  0.1373  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.88257514
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.70235500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53181084
  PAW double counting   =     32395.33935850   -32470.00331489
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.21127774
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52990548 eV

  energy without entropy =     -709.52990548  energy(sigma->0) =     -709.52990548


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




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


    POTLOK:  cpu time      0.3491: real time      0.3514
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     31.7937: real time     32.0802
 BZINTS: Fermi energy:   -4.574127;  360.000000 electrons
         Band energy:-0.440913E+04;  BLOECHL correction:   -0.002509
       DOS:  cpu time      0.0365: real time      0.0367
    CHARGE:  cpu time      1.4704: real time      1.4832
    MIXING:  cpu time      0.0275: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time     33.6809: real time     33.9830

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1929287E-04  (-0.2977620E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027009      0.000000     -2.915888 electrons x Angstroem
 Tr[quadrupol]     -6140.540010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237848 eV
 added-field ion interaction         55.185994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97764E-02    rms(broyden)= 0.97764E-02
  rms(prec ) = 0.12332E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8774
  3.7464  3.7464  2.3971  2.3971  1.0825  1.0825  1.0323  1.0323  1.0195  0.7173
  0.7173  0.6559  0.6155  0.6155  0.3799  0.3799  0.4895  0.4400  0.4400  0.3137
  0.3137  0.0529  0.0529  0.1373  0.1373  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.88686577
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.78581870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53116817
  PAW double counting   =     32395.28679299   -32469.95065337
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.13157730
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52992477 eV

  energy without entropy =     -709.52992477  energy(sigma->0) =     -709.52992477


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




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


    POTLOK:  cpu time      0.3480: real time      0.3502
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     30.4472: real time     30.7240
 BZINTS: Fermi energy:   -4.573983;  360.000000 electrons
         Band energy:-0.440904E+04;  BLOECHL correction:   -0.002514
       DOS:  cpu time      0.0373: real time      0.0375
    CHARGE:  cpu time      1.4746: real time      1.4873
    MIXING:  cpu time      0.0275: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time     32.3404: real time     32.6327

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.2865825E-04  (-0.3538460E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027091      0.000000     -2.916120 electrons x Angstroem
 Tr[quadrupol]     -6140.550149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237886 eV
 added-field ion interaction         55.190402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92729E-02    rms(broyden)= 0.92729E-02
  rms(prec ) = 0.11838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9006
  3.9388  3.9388  2.6211  2.6211  1.1657  1.1657  1.1006  1.1006  0.7304  0.7304
  0.7499  0.7499  0.3799  0.3799  0.6351  0.6351  0.4497  0.4497  0.5066  0.4873
  0.0529  0.0529  0.1373  0.1373  0.3137  0.3137  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.89123586
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435783.88095729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53074052
  PAW double counting   =     32395.29326058   -32469.95709055
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4409.04044023
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52995343 eV

  energy without entropy =     -709.52995343  energy(sigma->0) =     -709.52995343


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




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


    POTLOK:  cpu time      0.3472: real time      0.3499
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     30.3976: real time     30.6733
 BZINTS: Fermi energy:   -4.573968;  360.000000 electrons
         Band energy:-0.440891E+04;  BLOECHL correction:   -0.002533
       DOS:  cpu time      0.0364: real time      0.0367
    CHARGE:  cpu time      1.4745: real time      1.4870
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     32.2882: real time     32.5797

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1238915E-04  (-0.4415579E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027181      0.000000     -2.916375 electrons x Angstroem
 Tr[quadrupol]     -6140.564497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237927 eV
 added-field ion interaction         55.195216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89430E-02    rms(broyden)= 0.89430E-02
  rms(prec ) = 0.11506E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9572
  4.3588  4.0433  2.5172  2.5172  1.7227  1.4764  1.4764  0.9925  0.9925  0.8318
  0.8318  0.6886  0.6886  0.6330  0.6114  0.6114  0.3799  0.3799  0.4892  0.4463
  0.4463  0.3137  0.3137  0.0529  0.0529  0.1373  0.1373  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.89600882
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.01150186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52987328
  PAW double counting   =     32395.25172519   -32469.91546289
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.91390604
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52996582 eV

  energy without entropy =     -709.52996582  energy(sigma->0) =     -709.52996582


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




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


    POTLOK:  cpu time      0.3449: real time      0.3472
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     34.0975: real time     34.4763
 BZINTS: Fermi energy:   -4.573997;  360.000000 electrons
         Band energy:-0.440875E+04;  BLOECHL correction:   -0.002581
       DOS:  cpu time      0.0342: real time      0.0344
    CHARGE:  cpu time      1.4669: real time      1.4810
    MIXING:  cpu time      0.0290: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time     35.9798: real time     36.3754

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.3261608E-05  (-0.7775551E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5300031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027261      0.000000     -2.916602 electrons x Angstroem
 Tr[quadrupol]     -6140.582118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237964 eV
 added-field ion interaction         55.199515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90833E-02    rms(broyden)= 0.90833E-02
  rms(prec ) = 0.11584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0196
  5.1244  5.1244  2.6322  2.6322  1.6369  1.6369  0.9942  0.9942  1.0501  1.0501
  1.0594  0.3799  0.3799  0.6971  0.6971  0.6577  0.6577  0.6205  0.6205  0.4891
  0.4470  0.4470  0.0529  0.0529  0.1373  0.1373  0.3137  0.3137  0.1665  0.1998
  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.90027083
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.17634963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52908336
  PAW double counting   =     32395.21289113   -32469.87654908
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.75261337
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52996908 eV

  energy without entropy =     -709.52996908  energy(sigma->0) =     -709.52996908


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




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


    POTLOK:  cpu time      0.3415: real time      0.3443
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time     31.0331: real time     31.3523
 BZINTS: Fermi energy:   -4.574223;  360.000000 electrons
         Band energy:-0.440866E+04;  BLOECHL correction:   -0.002609
       DOS:  cpu time      0.0379: real time      0.0381
    CHARGE:  cpu time      1.4731: real time      1.4878
    MIXING:  cpu time      0.0299: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time     32.9276: real time     33.2648

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.3750459E-04  (-0.1968556E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5341615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027251      0.000000     -2.916573 electrons x Angstroem
 Tr[quadrupol]     -6140.591395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237959 eV
 added-field ion interaction         55.198976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17571E-01    rms(broyden)= 0.17571E-01
  rms(prec ) = 0.22133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0136
  5.1864  5.1864  2.6098  2.6098  1.7108  1.7108  1.1532  1.0127  1.0127  0.9529
  0.9529  0.3799  0.3799  0.7007  0.7007  0.6570  0.6570  0.6354  0.6354  0.6279
  0.4890  0.4465  0.4465  0.0529  0.0529  0.1373  0.1373  0.3137  0.3137  0.1665
  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.89973560
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.26801927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52878278
  PAW double counting   =     32395.21642875   -32469.88005251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.66010459
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52993158 eV

  energy without entropy =     -709.52993158  energy(sigma->0) =     -709.52993158


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




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


    POTLOK:  cpu time      0.3423: real time      0.3449
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     30.1925: real time     30.4646
 BZINTS: Fermi energy:   -4.574145;  360.000000 electrons
         Band energy:-0.440863E+04;  BLOECHL correction:   -0.002610
       DOS:  cpu time      0.0380: real time      0.0382
    CHARGE:  cpu time      1.4774: real time      1.4901
    MIXING:  cpu time      0.0301: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time     32.0853: real time     32.3733

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.6634451E-05  (-0.2387347E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5341478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027285      0.000000     -2.916672 electrons x Angstroem
 Tr[quadrupol]     -6140.594009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237976 eV
 added-field ion interaction         55.200836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17256E-01    rms(broyden)= 0.17256E-01
  rms(prec ) = 0.21868E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0475
  5.3080  5.3080  2.5026  2.5026  2.0103  2.0103  1.2338  1.0655  1.0655  1.0196
  1.0196  0.9429  0.9429  0.3799  0.3799  0.6954  0.6954  0.6434  0.6434  0.6187
  0.6187  0.4890  0.4469  0.4469  0.0529  0.0529  0.1373  0.1373  0.3137  0.3137
  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.90158042
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.29901387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52901541
  PAW double counting   =     32395.22252050   -32469.88612404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.63120103
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52992494 eV

  energy without entropy =     -709.52992494  energy(sigma->0) =     -709.52992494


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




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


    POTLOK:  cpu time      0.3431: real time      0.3452
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     29.7332: real time     29.9983
 BZINTS: Fermi energy:   -4.573864;  360.000000 electrons
         Band energy:-0.440851E+04;  BLOECHL correction:   -0.002567
       DOS:  cpu time      0.0348: real time      0.0350
    CHARGE:  cpu time      1.4771: real time      1.4899
    MIXING:  cpu time      0.0304: real time      0.0306
    --------------------------------------------
      LOOP:  cpu time     31.6240: real time     31.9044

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.8921081E-05  (-0.2484327E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027419      0.000000     -2.917050 electrons x Angstroem
 Tr[quadrupol]     -6140.605743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238037 eV
 added-field ion interaction         55.208000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10645E-01    rms(broyden)= 0.10644E-01
  rms(prec ) = 0.13166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0942
  7.1915  4.5118  2.8252  2.8252  1.9550  1.9550  1.4978  1.4978  1.0390  1.0390
  0.9112  0.9112  0.3799  0.3799  0.7036  0.7036  0.6976  0.6976  0.6257  0.6257
  0.6337  0.6337  0.4890  0.4470  0.4470  0.0529  0.0529  0.1373  0.1373  0.3137
  0.3137  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.90868225
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.42332815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52913870
  PAW double counting   =     32395.21452191   -32469.87805957
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.51416884
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52991602 eV

  energy without entropy =     -709.52991602  energy(sigma->0) =     -709.52991602


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




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


    POTLOK:  cpu time      0.3447: real time      0.3469
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     29.3047: real time     29.5691
 BZINTS: Fermi energy:   -4.573748;  360.000000 electrons
         Band energy:-0.440835E+04;  BLOECHL correction:   -0.002565
       DOS:  cpu time      0.0359: real time      0.0361
    CHARGE:  cpu time      1.4814: real time      1.4941
    MIXING:  cpu time      0.0315: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     31.2033: real time     31.4831

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5004113E-06  (-0.1594605E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5344234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027553      0.000000     -2.917432 electrons x Angstroem
 Tr[quadrupol]     -6140.622886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238100 eV
 added-field ion interaction         55.215233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18873E-01    rms(broyden)= 0.18873E-01
  rms(prec ) = 0.23966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1039
  6.4776  5.5719  2.6762  2.6762  2.2546  2.2546  1.5013  1.5013  0.9968  0.9968
  0.9797  0.9797  0.3799  0.3799  0.7710  0.7710  0.6982  0.6982  0.6631  0.6135
  0.6135  0.6098  0.6098  0.4890  0.4470  0.4470  0.0529  0.0529  0.1373  0.1373
  0.3137  0.3137  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.91585244
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.59232804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52844898
  PAW double counting   =     32395.16880310   -32469.83227093
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.35171975
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52991652 eV

  energy without entropy =     -709.52991652  energy(sigma->0) =     -709.52991652


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




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


    POTLOK:  cpu time      0.3457: real time      0.3485
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     30.1802: real time     30.4489
 BZINTS: Fermi energy:   -4.573313;  360.000000 electrons
         Band energy:-0.440829E+04;  BLOECHL correction:   -0.002529
       DOS:  cpu time      0.0372: real time      0.0374
    CHARGE:  cpu time      1.4765: real time      1.4891
    MIXING:  cpu time      0.0312: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     32.0748: real time     32.3594

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3074895E-04  (-0.8348735E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027684      0.000000     -2.917803 electrons x Angstroem
 Tr[quadrupol]     -6140.629095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238160 eV
 added-field ion interaction         55.222249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10939E-01    rms(broyden)= 0.10939E-01
  rms(prec ) = 0.13461E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1402
  8.0125  5.2823  2.7202  2.7202  2.3407  2.3407  1.5651  1.5651  1.0242  1.0242
  1.0191  1.0191  0.8496  0.8496  0.3799  0.3799  0.6930  0.6930  0.6270  0.6270
  0.6528  0.6528  0.6033  0.4470  0.4470  0.0529  0.0529  0.4891  0.1373  0.1373
  0.3137  0.3137  0.4444  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.92280801
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.66177461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52881449
  PAW double counting   =     32395.18774475   -32469.85121383
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.28962373
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52994727 eV

  energy without entropy =     -709.52994727  energy(sigma->0) =     -709.52994727


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




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


    POTLOK:  cpu time      0.3437: real time      0.3463
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     28.0712: real time     28.3199
 BZINTS: Fermi energy:   -4.573158;  360.000000 electrons
         Band energy:-0.440818E+04;  BLOECHL correction:   -0.002540
       DOS:  cpu time      0.0361: real time      0.0363
    CHARGE:  cpu time      1.4807: real time      1.4932
    MIXING:  cpu time      0.0334: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     29.9737: real time     30.2381

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.1770962E-04  (-0.1818283E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299204 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027788      0.000000     -2.918100 electrons x Angstroem
 Tr[quadrupol]     -6140.640277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238209 eV
 added-field ion interaction         55.227860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10274E-01    rms(broyden)= 0.10274E-01
  rms(prec ) = 0.12824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1561
  8.8968  5.1382  2.7472  2.7472  2.3812  2.0197  2.0197  1.1347  1.1347  1.0348
  1.0348  1.0696  1.0696  0.8011  0.8011  0.3799  0.3799  0.6948  0.6948  0.6353
  0.6353  0.6137  0.6137  0.5685  0.5685  0.4890  0.4470  0.4470  0.0529  0.0529
  0.1373  0.1373  0.3137  0.3137  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.92837133
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.77178039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52845857
  PAW double counting   =     32395.16998158   -32469.83344100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.18485275
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52996498 eV

  energy without entropy =     -709.52996498  energy(sigma->0) =     -709.52996498


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




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


    POTLOK:  cpu time      0.3480: real time      0.3503
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     28.6106: real time     28.8670
 BZINTS: Fermi energy:   -4.573188;  360.000000 electrons
         Band energy:-0.440816E+04;  BLOECHL correction:   -0.002572
       DOS:  cpu time      0.0353: real time      0.0355
    CHARGE:  cpu time      1.4799: real time      1.4926
    MIXING:  cpu time      0.0331: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     30.5108: real time     30.7827

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.8956296E-05  (-0.1761863E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027809      0.000000     -2.918160 electrons x Angstroem
 Tr[quadrupol]     -6140.642998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238218 eV
 added-field ion interaction         55.228994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97981E-02    rms(broyden)= 0.97981E-02
  rms(prec ) = 0.12337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1654
  9.5605  4.7275  2.7421  2.7421  2.7525  1.7754  1.7754  1.2321  1.2321  1.2665
  1.2665  0.9716  0.9716  0.3799  0.3799  0.7217  0.7217  0.8226  0.8226  0.7008
  0.7008  0.6681  0.6184  0.6184  0.5762  0.5762  0.4470  0.4470  0.4890  0.0529
  0.0529  0.1373  0.1373  0.3137  0.3137  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.92949474
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.79853842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52835764
  PAW double counting   =     32395.18087376   -32469.84436935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.15908997
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52997394 eV

  energy without entropy =     -709.52997394  energy(sigma->0) =     -709.52997394


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




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


    POTLOK:  cpu time      0.3481: real time      0.3506
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     27.8304: real time     28.0775
 BZINTS: Fermi energy:   -4.573348;  360.000000 electrons
         Band energy:-0.440815E+04;  BLOECHL correction:   -0.002597
       DOS:  cpu time      0.0353: real time      0.0355
    CHARGE:  cpu time      1.4811: real time      1.4937
    MIXING:  cpu time      0.0342: real time      0.0345
    --------------------------------------------
      LOOP:  cpu time     29.7331: real time     29.9958

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1569290E-04  (-0.4221523E-05)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5341349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027802      0.000000     -2.918140 electrons x Angstroem
 Tr[quadrupol]     -6140.643914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238215 eV
 added-field ion interaction         55.228627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17305E-01    rms(broyden)= 0.17305E-01
  rms(prec ) = 0.21929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1838
 10.0782  4.9924  2.7729  2.7729  2.0878  2.0878  1.7762  1.7762  1.4310  1.2490
  1.2490  0.9944  0.9944  0.3799  0.3799  0.8168  0.8168  0.6763  0.6763  0.7001
  0.7001  0.7414  0.6169  0.6169  0.6080  0.6080  0.6071  0.4470  0.4470  0.4890
  0.0529  0.0529  0.1373  0.1373  0.3137  0.3137  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.92913086
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.80747882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52834480
  PAW double counting   =     32395.18050415   -32469.84403102
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.14972588
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52995824 eV

  energy without entropy =     -709.52995824  energy(sigma->0) =     -709.52995824


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




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


    POTLOK:  cpu time      0.3465: real time      0.3489
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.6260: real time     30.9175
 BZINTS: Fermi energy:   -4.573053;  360.000000 electrons
         Band energy:-0.440810E+04;  BLOECHL correction:   -0.002556
       DOS:  cpu time      0.0353: real time      0.0355
    CHARGE:  cpu time      1.4740: real time      1.4867
    MIXING:  cpu time      0.0354: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     32.5221: real time     32.8293

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.9586161E-05  (-0.5140879E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027910      0.000000     -2.918445 electrons x Angstroem
 Tr[quadrupol]     -6140.648725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238265 eV
 added-field ion interaction         55.234394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10456E-01    rms(broyden)= 0.10456E-01
  rms(prec ) = 0.12990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2309
 11.3876  4.0929  4.0929  2.7686  2.7686  1.9536  1.9536  1.5182  1.5182  1.1998
  1.1998  1.0029  1.0029  0.8763  0.8763  0.3799  0.3799  0.7760  0.7760  0.7018
  0.7018  0.6477  0.6477  0.6209  0.6209  0.6440  0.5830  0.5830  0.4470  0.4470
  0.4890  0.0529  0.0529  0.1373  0.1373  0.3137  0.3137  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.93484864
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.85967162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52866296
  PAW double counting   =     32395.18935704   -32469.85286865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.10359388
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52996783 eV

  energy without entropy =     -709.52996783  energy(sigma->0) =     -709.52996783


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




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


    POTLOK:  cpu time      0.3498: real time      0.3523
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     28.7500: real time     29.0057
 BZINTS: Fermi energy:   -4.573051;  360.000000 electrons
         Band energy:-0.440801E+04;  BLOECHL correction:   -0.002592
       DOS:  cpu time      0.0373: real time      0.0376
    CHARGE:  cpu time      1.4853: real time      1.4999
    MIXING:  cpu time      0.0371: real time      0.0383
    --------------------------------------------
      LOOP:  cpu time     30.6624: real time     30.9366

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.6898190E-05  (-0.2529860E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028011      0.000000     -2.918733 electrons x Angstroem
 Tr[quadrupol]     -6140.659241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238312 eV
 added-field ion interaction         55.239844 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95661E-02    rms(broyden)= 0.95661E-02
  rms(prec ) = 0.12075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2785
 12.3831  4.6179  4.6179  2.8641  2.8641  2.0618  2.0618  1.6364  1.6364  1.1953
  1.1953  1.0059  1.0059  0.8930  0.8930  0.3799  0.3799  0.6154  0.6154  0.7671
  0.7671  0.7014  0.7014  0.6158  0.6158  0.6145  0.6145  0.5677  0.5677  0.4470
  0.4470  0.4890  0.0529  0.0529  0.1373  0.1373  0.3137  0.3137  0.1665  0.1998
  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.94025206
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.96029996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52829117
  PAW double counting   =     32395.16894344   -32469.83246461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4408.00799450
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52997473 eV

  energy without entropy =     -709.52997473  energy(sigma->0) =     -709.52997473


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




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


    POTLOK:  cpu time      0.3514: real time      0.3539
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     28.0279: real time     28.2873
 BZINTS: Fermi energy:   -4.573118;  360.000000 electrons
         Band energy:-0.440799E+04;  BLOECHL correction:   -0.002536
       DOS:  cpu time      0.0360: real time      0.0362
    CHARGE:  cpu time      1.4829: real time      1.4954
    MIXING:  cpu time      0.0379: real time      0.0383
    --------------------------------------------
      LOOP:  cpu time     29.9393: real time     30.2143

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.2698606E-04  (-0.5364952E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5348184 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028040      0.000000     -2.918815 electrons x Angstroem
 Tr[quadrupol]     -6140.661446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238325 eV
 added-field ion interaction         55.241402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21221E-01    rms(broyden)= 0.21221E-01
  rms(prec ) = 0.26971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2782
 12.9428  4.6961  4.6961  2.8486  2.8486  2.0539  2.0539  1.6111  1.6111  1.2339
  1.2339  1.0401  1.0401  0.9217  0.9217  0.3799  0.3799  0.8176  0.8176  0.6311
  0.6311  0.6976  0.6976  0.6453  0.6453  0.6184  0.6184  0.5712  0.5712  0.4470
  0.4470  0.0529  0.0529  0.4890  0.1373  0.1373  0.3137  0.3137  0.1665  0.1998
  0.2054  0.2444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.94179575
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435784.97799683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52820824
  PAW double counting   =     32395.16156471   -32469.82509601
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.99172127
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52994774 eV

  energy without entropy =     -709.52994774  energy(sigma->0) =     -709.52994774


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




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


    POTLOK:  cpu time      0.3520: real time      0.3542
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     28.8167: real time     29.0716
 BZINTS: Fermi energy:   -4.572736;  360.000000 electrons
         Band energy:-0.440785E+04;  BLOECHL correction:   -0.002581
       DOS:  cpu time      0.0370: real time      0.0372
    CHARGE:  cpu time      1.4717: real time      1.4844
    MIXING:  cpu time      0.0393: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time     30.7197: real time     30.9902

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) :-0.4437240E-04  (-0.1596365E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5340867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028282      0.000000     -2.919501 electrons x Angstroem
 Tr[quadrupol]     -6140.676576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238437 eV
 added-field ion interaction         55.254375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17125E-01    rms(broyden)= 0.17125E-01
  rms(prec ) = 0.21711E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3147
 13.4231  6.4082  3.7190  2.9047  2.9047  2.0228  2.0228  1.8776  1.5492  1.2265
  1.2265  1.1512  1.1512  0.9902  0.9902  0.8532  0.8532  0.3799  0.3799  0.6991
  0.6991  0.7365  0.7365  0.6088  0.6088  0.6729  0.6174  0.6174  0.5634  0.5634
  0.0529  0.0529  0.4470  0.4470  0.4890  0.1373  0.1373  0.3137  0.3137  0.1665
  0.1998  0.2054  0.4138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.95465687
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.12772935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52825779
  PAW double counting   =     32395.14676097   -32469.81029875
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.85493732
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52999211 eV

  energy without entropy =     -709.52999211  energy(sigma->0) =     -709.52999211


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




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


    POTLOK:  cpu time      0.3488: real time      0.3511
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     29.6672: real time     29.9325
 BZINTS: Fermi energy:   -4.572455;  360.000000 electrons
         Band energy:-0.440784E+04;  BLOECHL correction:   -0.002546
       DOS:  cpu time      0.0339: real time      0.0341
    CHARGE:  cpu time      1.4767: real time      1.4892
    MIXING:  cpu time      0.0409: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     31.5738: real time     31.8547

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.2385170E-04  (-0.6296593E-04)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028386      0.000000     -2.919798 electrons x Angstroem
 Tr[quadrupol]     -6140.679344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238486 eV
 added-field ion interaction         55.260007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10086E-01    rms(broyden)= 0.10085E-01
  rms(prec ) = 0.12629E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3415
 14.2218  6.9504  3.2857  3.2857  2.8552  2.8552  2.0275  2.0275  1.4292  1.4292
  1.1350  1.1350  0.9871  0.9871  0.3799  0.3799  0.8151  0.8151  0.8683  0.8683
  0.6130  0.6130  0.6972  0.6972  0.0529  0.0529  0.1373  0.1373  0.6916  0.6916
  0.6212  0.6212  0.4470  0.4470  0.3137  0.3137  0.4890  0.5300  0.5300  0.5085
  0.5085  0.1665  0.1998  0.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.96024066
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.15223917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52849236
  PAW double counting   =     32395.16208548   -32469.82562811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.83626485
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53001597 eV

  energy without entropy =     -709.53001597  energy(sigma->0) =     -709.53001597


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




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


    POTLOK:  cpu time      0.3527: real time      0.3550
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     27.8233: real time     28.0693
 BZINTS: Fermi energy:   -4.572467;  360.000000 electrons
         Band energy:-0.440777E+04;  BLOECHL correction:   -0.002572
       DOS:  cpu time      0.0359: real time      0.0361
    CHARGE:  cpu time      1.4758: real time      1.4896
    MIXING:  cpu time      0.0415: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time     29.7327: real time     29.9954

 eigenvalue-minimisations  :  2876
 total energy-change (2. order) :-0.8104020E-05  (-0.1886066E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028504      0.000000     -2.920133 electrons x Angstroem
 Tr[quadrupol]     -6140.687326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238541 eV
 added-field ion interaction         55.266349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94715E-02    rms(broyden)= 0.94714E-02
  rms(prec ) = 0.12011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3617
 13.2832  5.6642  3.5343  2.2398  2.2398  1.9218  1.9218  1.6995  1.4826  1.4826
  1.2719  1.2719  1.0754  1.0754  0.3328  0.3328  0.0001  0.0235  0.0773  0.0773
  1.0216  0.8753  0.8753  0.9322  0.3038  0.3038  0.6675  0.6675  0.7513  0.7513
  0.7759  0.7759  0.4481  0.4481  0.6364  0.6364  0.6724  0.6724  0.6559  0.5872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.96652824
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.22014355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52821235
  PAW double counting   =     32395.14356683   -32469.80711641
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.77436920
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53002407 eV

  energy without entropy =     -709.53002407  energy(sigma->0) =     -709.53002407


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




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


    POTLOK:  cpu time      0.3530: real time      0.3555
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     27.7213: real time     27.9653
 BZINTS: Fermi energy:   -4.572302;  360.000000 electrons
         Band energy:-0.440780E+04;  BLOECHL correction:   -0.002553
       DOS:  cpu time      0.0364: real time      0.0366
    CHARGE:  cpu time      1.4724: real time      1.4849
    MIXING:  cpu time      0.0369: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time     29.6231: real time     29.8828

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.2397585E-04  (-0.9499347E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028600      0.000000     -2.920404 electrons x Angstroem
 Tr[quadrupol]     -6140.685787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238585 eV
 added-field ion interaction         55.271473 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94624E-02    rms(broyden)= 0.94624E-02
  rms(prec ) = 0.12010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3633
 13.5736  5.7487  3.6155  2.2227  2.2227  1.9551  1.9551  1.7856  1.7856  1.3051
  1.3051  1.0901  1.0901  0.0001  0.0181  0.0385  0.1104  0.5307  0.5307  0.3909
  0.3909  1.0247  1.0247  0.8990  0.8990  0.9855  0.2679  0.7306  0.7306  0.7902
  0.7902  0.7283  0.7283  0.4681  0.5721  0.5721  0.5350  0.6002  0.6002  0.6418
  0.6418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.97160803
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.19580543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52863160
  PAW double counting   =     32395.17554827   -32469.83915454
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.80417365
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53004805 eV

  energy without entropy =     -709.53004805  energy(sigma->0) =     -709.53004805


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




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


    POTLOK:  cpu time      0.3514: real time      0.3540
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     27.4652: real time     27.7122
 BZINTS: Fermi energy:   -4.572161;  360.000000 electrons
         Band energy:-0.440776E+04;  BLOECHL correction:   -0.002541
       DOS:  cpu time      0.0370: real time      0.0375
    CHARGE:  cpu time      1.4771: real time      1.4896
    MIXING:  cpu time      0.0390: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time     29.3749: real time     29.6379

 eigenvalue-minimisations  :  2764
 total energy-change (2. order) :-0.1839676E-04  (-0.4617801E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5299120 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028854      0.000000     -2.921124 electrons x Angstroem
 Tr[quadrupol]     -6140.694882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238703 eV
 added-field ion interaction         55.285106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94415E-02    rms(broyden)= 0.94415E-02
  rms(prec ) = 0.11986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4136
 14.9778  6.3941  3.5513  1.9733  1.9733  2.2886  2.2886  2.2207  1.3929  1.3929
  1.4373  1.4373  1.0771  1.0771  0.9994  0.9994  0.3554  0.3554  0.0001  0.0249
  0.0532  0.0828  0.8162  0.8162  0.9043  0.9043  0.7641  0.7641  0.6569  0.6569
  0.6334  0.6334  0.7011  0.7011  0.6237  0.6237  0.6743  0.5840  0.4286  0.3852
  0.3852  0.3626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       197.98512321
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.25461107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52858480
  PAW double counting   =     32395.15796084   -32469.82156064
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.75886125
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53006644 eV

  energy without entropy =     -709.53006644  energy(sigma->0) =     -709.53006644


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




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


    POTLOK:  cpu time      0.3546: real time      0.3571
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     27.3992: real time     27.6430
 BZINTS: Fermi energy:   -4.571791;  360.000000 electrons
         Band energy:-0.440765E+04;  BLOECHL correction:   -0.002501
       DOS:  cpu time      0.0363: real time      0.0365
    CHARGE:  cpu time      1.4707: real time      1.4834
    MIXING:  cpu time      0.0427: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time     29.3078: real time     29.5674

 eigenvalue-minimisations  :  2788
 total energy-change (2. order) :-0.3588828E-04  (-0.1060785E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298873 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.029396      0.000000     -2.922665 electrons x Angstroem
 Tr[quadrupol]     -6140.715612

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238955 eV
 added-field ion interaction         55.314267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95528E-02    rms(broyden)= 0.95528E-02
  rms(prec ) = 0.12116E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4128
 14.9976  6.7005  3.4635  1.9833  1.9833  2.3288  2.3288  2.2923  1.5656  1.5656
  1.3812  1.3812  1.1140  1.1140  1.0238  1.0238  0.3584  0.3584  0.0001  0.0229
  0.0807  0.0807  0.8432  0.8432  0.9268  0.9268  0.6787  0.6787  0.7613  0.7613
  0.3105  0.3836  0.3836  0.4214  0.5822  0.5822  0.6599  0.6599  0.6727  0.6727
  0.6627  0.5964  0.5964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.01403214
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.39468879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52849852
  PAW double counting   =     32395.12747060   -32469.79101893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.64769354
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53010233 eV

  energy without entropy =     -709.53010233  energy(sigma->0) =     -709.53010233


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




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


    POTLOK:  cpu time      0.3569: real time      0.3595
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     27.5838: real time     27.8293
 BZINTS: Fermi energy:   -4.571540;  360.000000 electrons
         Band energy:-0.440758E+04;  BLOECHL correction:   -0.002478
       DOS:  cpu time      0.0347: real time      0.0350
    CHARGE:  cpu time      1.4703: real time      1.4828
    MIXING:  cpu time      0.0407: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     29.4899: real time     29.7512

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.2543838E-04  (-0.3448061E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.029731      0.000000     -2.923615 electrons x Angstroem
 Tr[quadrupol]     -6140.728695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239110 eV
 added-field ion interaction         55.332236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96082E-02    rms(broyden)= 0.96082E-02
  rms(prec ) = 0.12176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4352
 15.1721  7.1175  3.5825  2.9288  2.2550  2.2550  1.9854  1.9854  1.7438  1.7438
  1.2709  1.2709  1.1638  1.1638  0.3609  0.3609  0.0001  0.0216  0.0737  0.0737
  0.9891  0.9891  0.9258  0.9258  0.9091  0.9091  0.7307  0.7307  0.6370  0.6370
  0.3080  0.4223  0.4223  0.7573  0.7573  0.6445  0.6445  0.4425  0.6920  0.6920
  0.5994  0.5994  0.6263  0.6263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.03184550
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.48219115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52842718
  PAW double counting   =     32395.11433789   -32469.77786516
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.57797970
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53012777 eV

  energy without entropy =     -709.53012777  energy(sigma->0) =     -709.53012777


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




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


    POTLOK:  cpu time      0.3612: real time      0.3639
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     29.8745: real time     30.3564
 BZINTS: Fermi energy:   -4.571273;  360.000000 electrons
         Band energy:-0.440752E+04;  BLOECHL correction:   -0.002451
       DOS:  cpu time      0.0369: real time      0.0371
    CHARGE:  cpu time      1.4768: real time      1.4898
    MIXING:  cpu time      0.0407: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     31.7939: real time     32.2920

 eigenvalue-minimisations  :  3036
 total energy-change (2. order) :-0.2845499E-04  (-0.1767839E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030042      0.000000     -2.924498 electrons x Angstroem
 Tr[quadrupol]     -6140.740500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239254 eV
 added-field ion interaction         55.348948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96803E-02    rms(broyden)= 0.96803E-02
  rms(prec ) = 0.12253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5247
 13.8458  8.3712  3.6416  3.6416  2.3208  2.1402  1.8880  1.8880  1.7804  1.7804
  1.5083  1.5083  1.0985  1.0985  1.2687  0.0002  0.0185  0.1149  0.1149  0.1150
  0.2938  0.2938  0.9096  0.9096  0.3806  0.3806  0.5872  0.5872  0.6850  0.6850
  0.8085  0.8085  0.7604  0.7604  0.8010  0.6362  0.6362  0.5961  0.6624  0.6624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.04841311
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.55698946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52836113
  PAW double counting   =     32395.10620727   -32469.76971503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.51973091
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53015622 eV

  energy without entropy =     -709.53015622  energy(sigma->0) =     -709.53015622


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




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


    POTLOK:  cpu time      0.3564: real time      0.3590
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     28.8068: real time     29.0646
 BZINTS: Fermi energy:   -4.570924;  360.000000 electrons
         Band energy:-0.440746E+04;  BLOECHL correction:   -0.002415
       DOS:  cpu time      0.0357: real time      0.0359
    CHARGE:  cpu time      1.4716: real time      1.4841
    MIXING:  cpu time      0.0372: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time     30.7117: real time     30.9852

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) :-0.4359637E-04  (-0.3100435E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030489      0.000000     -2.925768 electrons x Angstroem
 Tr[quadrupol]     -6140.756342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239462 eV
 added-field ion interaction         55.372990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96368E-02    rms(broyden)= 0.96368E-02
  rms(prec ) = 0.12217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6482
 18.8764  8.0418  3.8563  3.8563  2.2937  1.9947  1.9947  1.7096  1.7096  1.8266
  1.8266  1.3934  1.3934  1.1101  1.1101  1.1671  1.1671  0.0186  0.0002  0.1083
  0.1083  0.1492  0.2741  0.2741  0.8954  0.8954  0.4100  0.4100  0.7419  0.7419
  0.5731  0.5731  0.6338  0.6338  0.8010  0.7262  0.7262  0.5877  0.6658  0.6658
  0.6363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.07224719
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.64391460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52822026
  PAW double counting   =     32395.10327553   -32469.76676281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.45656305
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53019982 eV

  energy without entropy =     -709.53019982  energy(sigma->0) =     -709.53019982


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




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


    POTLOK:  cpu time      0.3549: real time      0.3574
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     28.8155: real time     29.0694
 BZINTS: Fermi energy:   -4.570649;  360.000000 electrons
         Band energy:-0.440740E+04;  BLOECHL correction:   -0.002390
       DOS:  cpu time      0.0373: real time      0.0375
    CHARGE:  cpu time      1.4767: real time      1.4896
    MIXING:  cpu time      0.0391: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time     30.7264: real time     30.9963

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.3561313E-04  (-0.2319896E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298363 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030889      0.000000     -2.926905 electrons x Angstroem
 Tr[quadrupol]     -6140.771023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239648 eV
 added-field ion interaction         55.394506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95642E-02    rms(broyden)= 0.95642E-02
  rms(prec ) = 0.12145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6803
 19.7848  8.4843  4.0965  4.0965  2.2921  2.2921  2.2792  1.7561  1.7561  1.7940
  1.3169  1.3169  1.5559  1.3593  1.3593  1.1093  1.1093  0.9198  0.9198  0.0749
  0.0749  0.0003  0.0314  0.1269  0.1269  0.3203  0.3203  0.3563  0.7312  0.7312
  0.6040  0.6040  0.7980  0.7980  0.6900  0.6900  0.5573  0.6226  0.6226  0.7472
  0.7274  0.6205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.09357675
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.72330217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52811134
  PAW double counting   =     32395.09811618   -32469.76158967
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.39844553
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53023543 eV

  energy without entropy =     -709.53023543  energy(sigma->0) =     -709.53023543


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




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


    POTLOK:  cpu time      0.3546: real time      0.3570
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     29.2955: real time     29.5543
 BZINTS: Fermi energy:   -4.570545;  360.000000 electrons
         Band energy:-0.440739E+04;  BLOECHL correction:   -0.002378
       DOS:  cpu time      0.0363: real time      0.0365
    CHARGE:  cpu time      1.4842: real time      1.4966
    MIXING:  cpu time      0.0470: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time     31.2223: real time     31.4968

 eigenvalue-minimisations  :  3124
 total energy-change (2. order) :-0.1725391E-04  (-0.6840070E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031065      0.000000     -2.927403 electrons x Angstroem
 Tr[quadrupol]     -6140.776692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239730 eV
 added-field ion interaction         55.403932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95316E-02    rms(broyden)= 0.95316E-02
  rms(prec ) = 0.12114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6840
 20.1807  8.9240  4.1890  4.1890  2.3879  2.3879  2.2844  1.7532  1.7532  1.7687
  1.7687  1.3810  1.3810  1.0746  1.0746  1.2353  1.2353  0.0500  0.0500  0.0003
  0.0427  0.1325  0.1325  0.9123  0.9123  0.2477  0.4226  0.4226  0.6400  0.6400
  0.7202  0.7202  0.8154  0.8154  0.4228  0.6928  0.6928  0.7489  0.6432  0.6432
  0.7162  0.5871  0.6210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.10292202
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.74464453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52806886
  PAW double counting   =     32395.10045212   -32469.76391327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.38643556
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53025269 eV

  energy without entropy =     -709.53025269  energy(sigma->0) =     -709.53025269


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




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


    POTLOK:  cpu time      0.3533: real time      0.3559
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     27.6287: real time     27.8693
 BZINTS: Fermi energy:   -4.570489;  360.000000 electrons
         Band energy:-0.440739E+04;  BLOECHL correction:   -0.002369
       DOS:  cpu time      0.0360: real time      0.0362
    CHARGE:  cpu time      1.4725: real time      1.4851
    MIXING:  cpu time      0.0395: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     29.5350: real time     29.7915

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1184503E-04  (-0.3013572E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031180      0.000000     -2.927731 electrons x Angstroem
 Tr[quadrupol]     -6140.779926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239784 eV
 added-field ion interaction         55.410143 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95179E-02    rms(broyden)= 0.95179E-02
  rms(prec ) = 0.12101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8353
 24.4532  9.7925  4.4184  4.4184  2.6261  2.6261  2.2940  1.9485  1.9485  1.6756
  1.6756  1.5328  1.5328  1.1357  1.1357  1.1353  1.1353  1.2158  1.2158  0.0002
  0.0204  0.0967  0.0967  0.8703  0.8703  0.2289  0.2289  0.2241  0.3516  0.3516
  0.7489  0.7489  0.6001  0.6001  0.6623  0.6623  0.7349  0.7349  0.7560  0.6701
  0.6701  0.7065  0.5857  0.6153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.10907849
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.74971425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52805285
  PAW double counting   =     32395.09821447   -32469.76167307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.38752069
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53026453 eV

  energy without entropy =     -709.53026453  energy(sigma->0) =     -709.53026453


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




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


    POTLOK:  cpu time      0.3573: real time      0.3598
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     27.0405: real time     27.2791
 BZINTS: Fermi energy:   -4.570252;  360.000000 electrons
         Band energy:-0.440741E+04;  BLOECHL correction:   -0.002325
       DOS:  cpu time      0.0350: real time      0.0353
    CHARGE:  cpu time      1.4767: real time      1.4892
    MIXING:  cpu time      0.0407: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time     28.9552: real time     29.2094

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.5730707E-04  (-0.1757213E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031691      0.000000     -2.929181 electrons x Angstroem
 Tr[quadrupol]     -6140.793263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240021 eV
 added-field ion interaction         55.437579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94858E-02    rms(broyden)= 0.94858E-02
  rms(prec ) = 0.12079E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6940
 18.6872  6.1783  6.1783  2.5314  2.5314  2.2452  2.2452  2.0269  1.8542  1.5656
  1.5656  1.3197  1.3197  1.1466  1.1466  0.0002  0.0224  0.0887  0.0887  1.2301
  1.1193  1.1193  0.9137  0.9137  0.2590  0.3984  0.3984  0.6862  0.6862  0.8314
  0.8314  0.6935  0.6935  0.4799  0.5685  0.5685  0.6136  0.6731  0.6731  0.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.13627756
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.75122604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52797301
  PAW double counting   =     32395.10150076   -32469.76492891
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.41321589
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53032184 eV

  energy without entropy =     -709.53032184  energy(sigma->0) =     -709.53032184


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




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


    POTLOK:  cpu time      0.3572: real time      0.3598
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     28.3748: real time     28.6258
 BZINTS: Fermi energy:   -4.570066;  360.000000 electrons
         Band energy:-0.440750E+04;  BLOECHL correction:   -0.002278
       DOS:  cpu time      0.0353: real time      0.0355
    CHARGE:  cpu time      1.4745: real time      1.4870
    MIXING:  cpu time      0.0372: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time     30.2827: real time     30.5494

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.6794638E-04  (-0.2164211E-06)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031997      0.000000     -2.930049 electrons x Angstroem
 Tr[quadrupol]     -6140.798259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240163 eV
 added-field ion interaction         55.454007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97316E-02    rms(broyden)= 0.97316E-02
  rms(prec ) = 0.12324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8255
 23.2079  7.9644  5.6186  2.4869  2.4869  2.2271  2.2271  2.0675  2.0675  1.5434
  1.5434  1.4091  1.4091  1.2248  1.2248  0.0002  0.0201  0.0887  0.0887  0.9470
  0.9470  1.1711  1.1711  1.1230  0.2109  0.6756  0.6756  0.4116  0.4116  0.8398
  0.8398  0.7302  0.7302  0.4740  0.6240  0.6240  0.7128  0.7128  0.6477  0.6477
  0.6125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.15256309
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.67793084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52786212
  PAW double counting   =     32395.10804610   -32469.77143775
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.50279018
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53038979 eV

  energy without entropy =     -709.53038979  energy(sigma->0) =     -709.53038979


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




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


    POTLOK:  cpu time      0.3568: real time      0.3593
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     28.4516: real time     28.7025
 BZINTS: Fermi energy:   -4.569933;  360.000000 electrons
         Band energy:-0.440751E+04;  BLOECHL correction:   -0.002258
       DOS:  cpu time      0.0344: real time      0.0346
    CHARGE:  cpu time      1.4737: real time      1.4859
    MIXING:  cpu time      0.0382: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time     30.3581: real time     30.6241

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.2987636E-04  (-0.4272534E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032276      0.000000     -2.930841 electrons x Angstroem
 Tr[quadrupol]     -6140.806502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240293 eV
 added-field ion interaction         55.469012 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96651E-02    rms(broyden)= 0.96651E-02
  rms(prec ) = 0.12257E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8927
 26.5557  7.8519  5.6655  2.5311  2.5311  1.6430  1.6430  2.2812  2.1384  2.0900
  2.0900  1.4060  1.4060  1.2480  1.2480  1.3200  1.3200  1.0185  1.0185  0.0001
  0.0201  0.0604  0.2084  0.2084  0.6796  0.6796  0.3329  0.4283  0.4283  0.9775
  0.7917  0.7917  0.8645  0.6989  0.6989  0.7385  0.7385  0.5724  0.5724  0.6642
  0.6642  0.6678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.16743775
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.69043173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52774521
  PAW double counting   =     32395.10081781   -32469.76418166
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.50510471
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53041966 eV

  energy without entropy =     -709.53041966  energy(sigma->0) =     -709.53041966


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




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


    POTLOK:  cpu time      0.3545: real time      0.3570
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     28.6755: real time     28.9300
 BZINTS: Fermi energy:   -4.569832;  360.000000 electrons
         Band energy:-0.440751E+04;  BLOECHL correction:   -0.002241
       DOS:  cpu time      0.0374: real time      0.0377
    CHARGE:  cpu time      1.4807: real time      1.4932
    MIXING:  cpu time      0.0392: real time      0.0396
    --------------------------------------------
      LOOP:  cpu time     30.5918: real time     30.8620

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.2021168E-04  (-0.1083868E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5298007 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032446      0.000000     -2.931325 electrons x Angstroem
 Tr[quadrupol]     -6140.811467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240373 eV
 added-field ion interaction         55.478171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96529E-02    rms(broyden)= 0.96529E-02
  rms(prec ) = 0.12251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9570
 28.8781  8.1011  5.9295  2.7384  2.7384  2.5729  1.6830  1.6830  2.1814  2.0316
  2.0316  1.5406  1.5406  1.5574  1.1924  1.1924  1.3354  0.0000  0.0201  0.0893
  0.0893  0.8008  0.8008  0.1968  0.9794  0.9794  0.4080  0.4080  0.5345  0.5345
  0.8214  0.8214  0.7251  0.7251  0.8154  0.8154  0.7395  0.7395  0.7485  0.6526
  0.6526  0.5446  0.5795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.17651781
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.69443475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52770927
  PAW double counting   =     32395.09637287   -32469.75972276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.51017999
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53043987 eV

  energy without entropy =     -709.53043987  energy(sigma->0) =     -709.53043987


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




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


    POTLOK:  cpu time      0.3539: real time      0.3565
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     27.9082: real time     28.1526
 BZINTS: Fermi energy:   -4.569645;  360.000000 electrons
         Band energy:-0.440756E+04;  BLOECHL correction:   -0.002200
       DOS:  cpu time      0.0358: real time      0.0360
    CHARGE:  cpu time      1.4817: real time      1.4941
    MIXING:  cpu time      0.0417: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time     29.8246: real time     30.0847

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.5138415E-04  (-0.1806109E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032886      0.000000     -2.932574 electrons x Angstroem
 Tr[quadrupol]     -6140.822346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240578 eV
 added-field ion interaction         55.501799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96928E-02    rms(broyden)= 0.96928E-02
  rms(prec ) = 0.12301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0066
 30.9987  7.5185  6.7453  2.9392  2.9392  2.5511  1.7082  1.7082  2.1491  2.1491
  2.0600  1.5414  1.5414  1.6239  1.1918  1.1918  0.9368  0.9368  0.0858  0.0858
  0.0001  0.0207  1.3035  0.2150  1.0335  0.9983  0.9983  0.8238  0.8238  0.4133
  0.4133  0.6689  0.6689  0.4241  0.8623  0.7118  0.7118  0.7354  0.7354  0.5817
  0.6049  0.6049  0.6496  0.6845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.19994072
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.66974085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52763211
  PAW double counting   =     32395.09630553   -32469.75961672
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.55830971
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53049126 eV

  energy without entropy =     -709.53049126  energy(sigma->0) =     -709.53049126


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




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


    POTLOK:  cpu time      0.3533: real time      0.3559
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     30.8691: real time     31.3697
 BZINTS: Fermi energy:   -4.569613;  360.000000 electrons
         Band energy:-0.440757E+04;  BLOECHL correction:   -0.002191
       DOS:  cpu time      0.0376: real time      0.0378
    CHARGE:  cpu time      1.4739: real time      1.4864
    MIXING:  cpu time      0.0401: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time     32.7775: real time     33.2937

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1024903E-04  (-0.8114171E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032973      0.000000     -2.932820 electrons x Angstroem
 Tr[quadrupol]     -6140.824578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240618 eV
 added-field ion interaction         55.506465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96949E-02    rms(broyden)= 0.96949E-02
  rms(prec ) = 0.12306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0273
 29.0880  6.8927  6.8927  2.4960  2.4960  2.2843  1.5654  1.5654  1.8880  1.8880
  1.9649  1.9649  1.9364  1.1932  1.1932  0.0001  0.0241  0.0894  0.0894  1.2601
  1.2601  0.8795  0.8795  0.1963  0.3625  0.4495  0.4495  0.9540  0.9540  0.9186
  0.8536  0.8536  0.4845  0.5753  0.7018  0.7018  0.6483  0.7476  0.7476  0.7015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.20456681
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.66137423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52762562
  PAW double counting   =     32395.09358050   -32469.75688771
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.57131017
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53050151 eV

  energy without entropy =     -709.53050151  energy(sigma->0) =     -709.53050151


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




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


    POTLOK:  cpu time      0.3588: real time      0.3616
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     27.9689: real time     28.2219
 BZINTS: Fermi energy:   -4.569491;  360.000000 electrons
         Band energy:-0.440761E+04;  BLOECHL correction:   -0.002159
       DOS:  cpu time      0.0332: real time      0.0333
    CHARGE:  cpu time      1.4768: real time      1.4892
    MIXING:  cpu time      0.0380: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time     29.8790: real time     30.1480

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3491016E-04  (-0.2015022E-07)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033294      0.000000     -2.933732 electrons x Angstroem
 Tr[quadrupol]     -6140.831961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240768 eV
 added-field ion interaction         55.523726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97262E-02    rms(broyden)= 0.97262E-02
  rms(prec ) = 0.12357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0177
 29.3064  6.7985  6.7985  2.5920  2.5920  2.2869  1.9246  1.9246  1.7600  1.7600
  1.9625  1.9625  1.9319  0.0768  0.0768  0.0002  0.0248  1.2106  1.2106  1.2372
  1.1844  1.1844  1.0626  1.0626  0.2108  0.8601  0.8601  0.4440  0.4440  0.3565
  0.4519  0.9038  0.6662  0.6662  0.8323  0.7661  0.7661  0.6243  0.6243  0.6770
  0.6394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.22167796
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.63891636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52761346
  PAW double counting   =     32395.10221692   -32469.76549799
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.61092809
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53053642 eV

  energy without entropy =     -709.53053642  energy(sigma->0) =     -709.53053642


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




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


    POTLOK:  cpu time      0.3550: real time      0.3574
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     30.4899: real time     30.7601
 BZINTS: Fermi energy:   -4.569508;  360.000000 electrons
         Band energy:-0.440761E+04;  BLOECHL correction:   -0.002158
       DOS:  cpu time      0.0370: real time      0.0372
    CHARGE:  cpu time      1.4776: real time      1.4901
    MIXING:  cpu time      0.0383: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time     32.4013: real time     32.6870

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.1359673E-05  (-0.6574045E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033311      0.000000     -2.933779 electrons x Angstroem
 Tr[quadrupol]     -6140.833656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240775 eV
 added-field ion interaction         55.524611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97480E-02    rms(broyden)= 0.97480E-02
  rms(prec ) = 0.12381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0027
 29.3821  6.8641  6.8641  2.6554  2.6554  2.2819  2.1818  2.1818  2.0189  1.6441
  1.6441  1.7473  1.7473  1.3623  1.3623  1.1818  1.1818  0.0001  0.0262  0.0778
  0.0778  1.0417  1.0417  1.1901  0.2145  0.8814  0.8814  0.3809  0.5422  0.5422
  0.4427  0.6642  0.6642  0.5315  0.9067  0.7024  0.7024  0.6373  0.7793  0.7793
  0.7727  0.6774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.22255531
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.63975638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52760503
  PAW double counting   =     32395.10320217   -32469.76647961
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.61095924
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53053506 eV

  energy without entropy =     -709.53053506  energy(sigma->0) =     -709.53053506


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




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


    POTLOK:  cpu time      0.3549: real time      0.3575
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     27.5990: real time     27.8445
 BZINTS: Fermi energy:   -4.569612;  360.000000 electrons
         Band energy:-0.440758E+04;  BLOECHL correction:   -0.002182
       DOS:  cpu time      0.0378: real time      0.0380
    CHARGE:  cpu time      1.4787: real time      1.4917
    MIXING:  cpu time      0.0394: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     29.5130: real time     29.7748

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.2972432E-04  (-0.4705844E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033058      0.000000     -2.933061 electrons x Angstroem
 Tr[quadrupol]     -6140.829279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240657 eV
 added-field ion interaction         55.511018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97300E-02    rms(broyden)= 0.97300E-02
  rms(prec ) = 0.12356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9991
 29.3713  7.2528  7.2528  2.7825  2.7825  2.4884  1.7942  1.7942  2.2200  1.9771
  1.9771  1.8217  1.4915  1.4915  1.2217  1.2217  0.0002  0.0179  0.0787  0.0787
  1.0592  1.0592  1.2256  1.1712  0.2098  0.8976  0.8976  0.9975  0.5518  0.5518
  0.3877  0.4627  0.4627  0.6977  0.6977  0.5141  0.8427  0.6543  0.6543  0.6330
  0.7385  0.7385  0.7391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.20907993
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.66152210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52762638
  PAW double counting   =     32395.10624634   -32469.76953903
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.57569454
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53050533 eV

  energy without entropy =     -709.53050533  energy(sigma->0) =     -709.53050533


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




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


    POTLOK:  cpu time      0.3529: real time      0.3557
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     28.6830: real time     28.9445
 BZINTS: Fermi energy:   -4.569635;  360.000000 electrons
         Band energy:-0.440756E+04;  BLOECHL correction:   -0.002192
       DOS:  cpu time      0.0366: real time      0.0368
    CHARGE:  cpu time      1.4899: real time      1.5024
    MIXING:  cpu time      0.0399: real time      0.0403
    --------------------------------------------
      LOOP:  cpu time     30.6061: real time     30.8835

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.8059200E-05  (-0.4920405E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032988      0.000000     -2.932862 electrons x Angstroem
 Tr[quadrupol]     -6140.828908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240625 eV
 added-field ion interaction         55.507251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97185E-02    rms(broyden)= 0.97185E-02
  rms(prec ) = 0.12339E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9921
 29.3817  7.2530  7.2530  2.8312  2.8312  2.4889  1.8668  1.8668  2.2527  2.0219
  1.9302  1.6598  1.6598  1.4548  1.4548  1.1016  1.1016  1.2090  1.2090  0.0001
  0.0214  0.0778  0.0778  1.1915  0.2122  1.0200  1.0200  1.0086  0.3415  0.7448
  0.7448  0.5202  0.5202  0.6202  0.6202  0.8638  0.4618  0.7345  0.7345  0.6003
  0.6503  0.6503  0.6947  0.6947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.20534530
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.67422307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52764199
  PAW double counting   =     32395.10646581   -32469.76977014
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.55925484
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53049727 eV

  energy without entropy =     -709.53049727  energy(sigma->0) =     -709.53049727


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




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


    POTLOK:  cpu time      0.3505: real time      0.3531
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     28.9121: real time     29.1668
 BZINTS: Fermi energy:   -4.569669;  360.000000 electrons
         Band energy:-0.440755E+04;  BLOECHL correction:   -0.002199
       DOS:  cpu time      0.0374: real time      0.0376
    CHARGE:  cpu time      1.4726: real time      1.4853
    MIXING:  cpu time      0.0414: real time      0.0418
    --------------------------------------------
      LOOP:  cpu time     30.8199: real time     31.0906

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3171677E-05  (-0.3005457E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032996      0.000000     -2.932885 electrons x Angstroem
 Tr[quadrupol]     -6140.832359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240629 eV
 added-field ion interaction         55.507681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96835E-02    rms(broyden)= 0.96835E-02
  rms(prec ) = 0.12299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0150
 27.6325  7.6465  5.6308  2.2476  2.2476  2.4967  2.3670  2.3670  2.3107  1.9843
  1.9843  0.0002  0.0391  0.0606  0.0606  1.3499  1.3499  1.1074  1.1074  1.2333
  1.2333  1.2831  1.2831  0.2829  1.1559  0.7472  0.7472  0.9728  0.9728  0.5455
  0.5455  0.4580  0.4948  0.7660  0.7660  0.6204  0.6204  0.6170  0.6170  0.6472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.20577168
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.68344493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52762132
  PAW double counting   =     32395.11278069   -32469.77608477
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.55043577
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53049410 eV

  energy without entropy =     -709.53049410  energy(sigma->0) =     -709.53049410


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




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


    POTLOK:  cpu time      0.3525: real time      0.3552
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     27.5370: real time     27.7829
 BZINTS: Fermi energy:   -4.569722;  360.000000 electrons
         Band energy:-0.440753E+04;  BLOECHL correction:   -0.002211
       DOS:  cpu time      0.0376: real time      0.0379
    CHARGE:  cpu time      1.4772: real time      1.4896
    MIXING:  cpu time      0.0374: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time     29.4466: real time     29.7081

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) : 0.1293008E-04  (-0.2562497E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032907      0.000000     -2.932632 electrons x Angstroem
 Tr[quadrupol]     -6140.832282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240587 eV
 added-field ion interaction         55.502903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96905E-02    rms(broyden)= 0.96905E-02
  rms(prec ) = 0.12302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0066
 27.5849  7.4097  5.6104  2.6985  2.6985  2.1778  2.1778  2.3925  2.3925  2.0432
  2.0432  1.6242  1.6242  0.0002  0.0406  0.0406  0.0839  1.2385  1.2385  1.3539
  1.1431  1.1431  1.1297  1.0458  1.0458  0.6587  0.6587  0.2836  0.9769  0.9769
  0.4366  0.4366  0.7265  0.7265  0.5756  0.5756  0.7411  0.6109  0.6109  0.6154
  0.6804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.20103560
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.69537741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52764644
  PAW double counting   =     32395.11577071   -32469.77908041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.53377378
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53048117 eV

  energy without entropy =     -709.53048117  energy(sigma->0) =     -709.53048117


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




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


    POTLOK:  cpu time      0.3534: real time      0.3559
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     28.4035: real time     28.6556
 BZINTS: Fermi energy:   -4.569750;  360.000000 electrons
         Band energy:-0.440753E+04;  BLOECHL correction:   -0.002217
       DOS:  cpu time      0.0370: real time      0.0372
    CHARGE:  cpu time      1.4668: real time      1.4793
    MIXING:  cpu time      0.0386: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time     30.3029: real time     30.5706

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1131091E-05  (-0.3174273E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032940      0.000000     -2.932727 electrons x Angstroem
 Tr[quadrupol]     -6140.837717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240603 eV
 added-field ion interaction         55.504691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96568E-02    rms(broyden)= 0.96568E-02
  rms(prec ) = 0.12264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0116
 28.5685  7.4364  5.5099  2.9446  2.6592  2.1653  2.1653  2.1955  2.1955  2.1034
  2.1034  1.6793  1.6793  1.4140  1.4140  1.2733  1.2733  0.0002  0.0408  0.0408
  0.0820  1.1056  1.1056  1.1073  1.1073  0.2928  0.6785  0.6785  0.9801  0.9801
  0.4297  0.4297  0.7839  0.7839  0.7084  0.7084  0.5625  0.5625  0.7028  0.6052
  0.6052  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.20280754
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.70537642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52764472
  PAW double counting   =     32395.12533461   -32469.78863796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.52555020
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53048004 eV

  energy without entropy =     -709.53048004  energy(sigma->0) =     -709.53048004


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




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


    POTLOK:  cpu time      0.3525: real time      0.3551
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     29.3120: real time     29.5717
 BZINTS: Fermi energy:   -4.569759;  360.000000 electrons
         Band energy:-0.440752E+04;  BLOECHL correction:   -0.002220
       DOS:  cpu time      0.0357: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time     29.7039: real time     29.9665

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.9908108E-06  (-0.1483849E-08)
 number of electron     360.0000000 magnetization 
 augmentation part       10.5297949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032958      0.000000     -2.932776 electrons x Angstroem
 Tr[quadrupol]     -6140.840853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240611 eV
 added-field ion interaction         55.505632 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.20374065
  Ewald energy   TEWEN  =    422807.79273309
  -Hartree energ DENC   =   -435785.71189997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52764583
  PAW double counting   =     32395.12614653   -32469.78944820
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4407.51996157
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.53047905 eV

  energy without entropy =     -709.53047905  energy(sigma->0) =     -709.53047905


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




 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 -63.0112       2 -61.7031       3 -56.5323       4 -57.6601       5 -57.3062
       6 -58.2014       7 -60.4102       8 -57.7774       9 -58.6281      10 -62.6029
      11 -61.3822      12 -62.7022      13 -58.1402      14 -58.6169      15 -59.5257
      16 -59.0812      17 -59.9654      18 -61.7941      19 -60.8556      20 -59.5192
      21 -60.4332      22 -59.9806      23 -60.8964      24 -59.0626      25 -57.2735
      26 -61.2751      27 -62.8405      28 -56.5067      29 -62.0656      30 -62.8689
      31 -56.2896      32 -56.3647      33 -56.4541      34 -57.0071      35 -63.1812
      36 -56.4553      37 -40.0326      38 -44.4086      39 -42.6245      40 -43.5321
      41 -45.2642      42 -44.9263      43 -43.9937      44 -45.7902      45 -44.8456
      46 -47.0748      47 -43.0818      48 -43.9647      49 -40.0780      50 -45.9617
      51 -47.2834      52 -47.2102      53 -44.4431      54 -43.5249      55 -40.4988
      56 -42.1966      57 -43.0739      58 -42.1576      59 -47.1262      60 -42.6318
      61 -41.7679      62 -40.2527      63 -41.2821      64 -45.4132      65 -46.7719
      66 -45.6598      67 -41.2921      68 -46.7347      69 -40.9555      70 -41.6830
      71 -40.1861      72 -40.6439      73 -76.4839      74 -74.8560      75 -76.0570
      76 -75.6629      77 -76.2926      78 -76.1629      79 -75.2925      80 -75.3776
      81 -72.6441      82 -74.9615      83 -70.0624      84 -70.0441      85 -70.1520
      86 -69.9421      87 -70.1526      88 -69.8998      89 -70.8930      90 -70.5903
      91 -71.3597      92 -70.8589      93 -71.7215      94 -74.4727      95 -71.2440
      96 -71.7835      97 -72.6632      98 -72.2099      99 -73.1012     100 -76.3245
     101 -73.5616     102 -73.1072     103 -73.9928     104 -73.5478     105 -74.4399
     106 -74.0150     107 -72.1989     108 -76.6483
 
 
 
 E-fermi :  -4.5698     XC(G=0):  -2.9427     alpha+bet : -1.7614

 Fermi energy:        -4.5697592652

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8244      2.00000
      2     -25.6408      2.00000
      3     -25.5657      2.00000
      4     -25.5210      2.00000
      5     -25.2910      2.00000
      6     -25.1828      2.00000
      7     -24.8100      2.00000
      8     -24.5167      2.00000
      9     -24.4369      2.00000
     10     -24.1000      2.00000
     11     -23.9969      2.00000
     12     -23.6115      2.00000
     13     -23.5803      2.00000
     14     -23.1545      2.00000
     15     -23.1328      2.00000
     16     -22.7010      2.00000
     17     -22.6878      2.00000
     18     -22.2466      2.00000
     19     -22.2412      2.00000
     20     -21.8026      2.00000
     21     -21.7841      2.00000
     22     -21.3498      2.00000
     23     -21.3380      2.00000
     24     -20.9219      2.00000
     25     -20.8630      2.00000
     26     -20.4981      2.00000
     27     -20.3827      2.00000
     28     -20.0247      2.00000
     29     -19.9945      2.00000
     30     -19.7239      2.00000
     31     -19.2760      2.00000
     32     -19.2434      2.00000
     33     -19.1675      2.00000
     34     -19.1109      2.00000
     35     -19.0327      2.00000
     36     -18.9804      2.00000
     37     -17.5275      2.00000
     38     -17.4193      2.00000
     39     -17.3432      2.00000
     40     -17.2799      2.00000
     41     -17.0240      2.00000
     42     -16.9903      2.00000
     43     -16.4659      2.00000
     44     -16.2679      2.00000
     45     -16.1516      2.00000
     46     -15.8874      2.00000
     47     -15.7419      2.00000
     48     -15.3994      2.00000
     49     -15.3237      2.00000
     50     -14.9214      2.00000
     51     -14.8876      2.00000
     52     -14.4729      2.00000
     53     -14.4445      2.00000
     54     -14.0127      2.00000
     55     -14.0033      2.00000
     56     -13.5624      2.00000
     57     -13.5523      2.00000
     58     -13.1117      2.00000
     59     -13.1041      2.00000
     60     -12.6791      2.00000
     61     -12.6339      2.00000
     62     -12.2500      2.00000
     63     -12.2321      2.00000
     64     -12.1593      2.00000
     65     -12.1044      2.00000
     66     -11.9868      2.00000
     67     -11.9689      2.00000
     68     -11.9368      2.00000
     69     -11.8148      2.00000
     70     -11.7771      2.00000
     71     -11.7633      2.00000
     72     -11.7143      2.00000
     73     -11.6619      2.00000
     74     -11.6579      2.00000
     75     -11.6374      2.00000
     76     -11.5837      2.00000
     77     -11.4870      2.00000
     78     -11.4651      2.00000
     79     -11.4478      2.00000
     80     -11.4194      2.00000
     81     -11.1991      2.00000
     82     -11.1925      2.00000
     83     -11.1132      2.00000
     84     -11.0839      2.00000
     85     -11.0832      2.00000
     86     -11.0309      2.00000
     87     -10.9449      2.00000
     88     -10.8183      2.00000
     89     -10.8070      2.00000
     90     -10.7581      2.00000
     91     -10.7392      2.00000
     92     -10.7054      2.00000
     93     -10.6523      2.00000
     94     -10.5465      2.00000
     95     -10.5083      2.00000
     96     -10.4640      2.00000
     97     -10.4356      2.00000
     98     -10.4254      2.00000
     99     -10.3946      2.00000
    100     -10.3773      2.00000
    101     -10.3092      2.00000
    102     -10.0561      2.00000
    103     -10.0170      2.00000
    104      -9.9636      2.00000
    105      -9.9258      2.00000
    106      -9.9118      2.00000
    107      -9.8812      2.00000
    108      -9.5734      2.00000
    109      -9.5439      2.00000
    110      -9.5297      2.00000
    111      -9.5039      2.00000
    112      -9.4525      2.00000
    113      -9.4378      2.00000
    114      -9.1154      2.00000
    115      -9.0997      2.00000
    116      -9.0754      2.00000
    117      -9.0565      2.00000
    118      -9.0021      2.00000
    119      -8.9913      2.00000
    120      -8.6642      2.00000
    121      -8.6516      2.00000
    122      -8.6225      2.00000
    123      -8.6099      2.00000
    124      -8.5544      2.00000
    125      -8.5372      2.00000
    126      -8.2111      2.00000
    127      -8.2039      2.00000
    128      -8.1689      2.00000
    129      -8.1627      2.00000
    130      -8.1121      2.00000
    131      -8.0785      2.00000
    132      -7.7657      2.00000
    133      -7.7485      2.00000
    134      -7.7235      2.00000
    135      -7.7073      2.00000
    136      -7.6522      2.00000
    137      -7.6482      2.00000
    138      -7.3112      2.00000
    139      -7.3040      2.00000
    140      -7.2714      2.00000
    141      -7.2633      2.00000
    142      -7.2477      2.00000
    143      -7.1300      2.00000
    144      -6.8846      2.00000
    145      -6.8406      2.00000
    146      -6.8275      2.00000
    147      -6.8081      2.00000
    148      -6.7878      2.00000
    149      -6.6659      2.00000
    150      -6.4552      2.00000
    151      -6.4126      2.00000
    152      -6.3651      2.00000
    153      -6.3575      2.00000
    154      -6.3135      2.00000
    155      -6.2978      2.00000
    156      -6.0757      2.00000
    157      -5.9944      2.00000
    158      -5.9455      2.00000
    159      -5.9359      2.00000
    160      -5.9149      2.00000
    161      -5.6576      2.00000
    162      -5.6139      2.00000
    163      -5.4782      2.00000
    164      -5.3608      2.00000
    165      -5.2593      2.00000
    166      -5.2439      2.00000
    167      -5.1743      2.00000
    168      -5.1735      2.00000
    169      -5.1077      2.00000
    170      -5.0600      2.00000
    171      -5.0507      2.00000
    172      -4.7628      2.00000
    173      -4.7432      2.00000
    174      -4.7367      2.00000
    175      -4.6925      2.00000
    176      -4.6826      2.00000
    177      -4.6800      2.00000
    178      -4.6744      2.00000
    179      -4.6420      2.00000
    180      -4.5928      2.00000
    181      -4.5705      0.61324
    182      -4.4684      0.00000
    183      -4.2089      0.00000
    184      -4.1235      0.00000
    185      -3.8355      0.00000
    186      -3.7037      0.00000
    187      -3.5619      0.00000
    188      -3.5391      0.00000
    189      -3.5037      0.00000
    190      -3.4071      0.00000
    191      -3.3514      0.00000
    192      -3.2028      0.00000
    193      -3.1334      0.00000
    194      -3.1166      0.00000
    195      -3.0744      0.00000
    196      -2.9967      0.00000
    197      -2.9219      0.00000
    198      -2.8818      0.00000
    199      -2.6028      0.00000
    200      -2.5947      0.00000
    201      -2.5512      0.00000
    202      -2.4473      0.00000
    203      -2.4248      0.00000
    204      -2.2658      0.00000
    205      -2.2578      0.00000
    206      -2.2309      0.00000
    207      -2.2230      0.00000
    208      -2.1413      0.00000
    209      -2.0609      0.00000
    210      -2.0274      0.00000
    211      -2.0089      0.00000
    212      -1.9246      0.00000
    213      -1.8723      0.00000
    214      -1.7875      0.00000
    215      -1.7644      0.00000
    216      -1.6034      0.00000
    217      -1.5926      0.00000
    218      -1.5588      0.00000
    219      -1.4286      0.00000
    220      -1.3888      0.00000
    221      -1.3602      0.00000
    222      -1.3338      0.00000
    223      -1.1483      0.00000
    224      -1.1322      0.00000
    225      -1.0670      0.00000
    226      -0.9129      0.00000
    227      -0.8979      0.00000
    228      -0.8717      0.00000
    229      -0.7961      0.00000
    230      -0.7001      0.00000
    231      -0.6805      0.00000
    232      -0.5700      0.00000
    233      -0.5281      0.00000
    234      -0.4667      0.00000
    235      -0.4466      0.00000
    236      -0.4346      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8244      2.00000
      2     -25.6409      2.00000
      3     -25.5655      2.00000
      4     -25.5211      2.00000
      5     -25.2910      2.00000
      6     -25.1828      2.00000
      7     -24.8100      2.00000
      8     -24.5167      2.00000
      9     -24.4369      2.00000
     10     -24.1000      2.00000
     11     -23.9969      2.00000
     12     -23.6115      2.00000
     13     -23.5803      2.00000
     14     -23.1545      2.00000
     15     -23.1328      2.00000
     16     -22.7010      2.00000
     17     -22.6878      2.00000
     18     -22.2466      2.00000
     19     -22.2412      2.00000
     20     -21.8026      2.00000
     21     -21.7841      2.00000
     22     -21.3498      2.00000
     23     -21.3380      2.00000
     24     -20.9219      2.00000
     25     -20.8630      2.00000
     26     -20.4981      2.00000
     27     -20.3827      2.00000
     28     -20.0247      2.00000
     29     -19.9945      2.00000
     30     -19.7239      2.00000
     31     -19.2760      2.00000
     32     -19.2435      2.00000
     33     -19.1674      2.00000
     34     -19.1110      2.00000
     35     -19.0327      2.00000
     36     -18.9804      2.00000
     37     -17.5275      2.00000
     38     -17.4194      2.00000
     39     -17.3431      2.00000
     40     -17.2800      2.00000
     41     -17.0240      2.00000
     42     -16.9903      2.00000
     43     -16.4659      2.00000
     44     -16.2679      2.00000
     45     -16.1516      2.00000
     46     -15.8874      2.00000
     47     -15.7419      2.00000
     48     -15.3994      2.00000
     49     -15.3237      2.00000
     50     -14.9214      2.00000
     51     -14.8876      2.00000
     52     -14.4729      2.00000
     53     -14.4446      2.00000
     54     -14.0126      2.00000
     55     -14.0034      2.00000
     56     -13.5623      2.00000
     57     -13.5523      2.00000
     58     -13.1116      2.00000
     59     -13.1042      2.00000
     60     -12.6791      2.00000
     61     -12.6339      2.00000
     62     -12.2500      2.00000
     63     -12.2317      2.00000
     64     -12.1593      2.00000
     65     -12.1055      2.00000
     66     -11.9848      2.00000
     67     -11.9673      2.00000
     68     -11.9377      2.00000
     69     -11.8087      2.00000
     70     -11.7770      2.00000
     71     -11.7634      2.00000
     72     -11.7277      2.00000
     73     -11.7076      2.00000
     74     -11.6335      2.00000
     75     -11.6031      2.00000
     76     -11.5758      2.00000
     77     -11.4924      2.00000
     78     -11.4644      2.00000
     79     -11.4478      2.00000
     80     -11.4326      2.00000
     81     -11.1973      2.00000
     82     -11.1913      2.00000
     83     -11.1147      2.00000
     84     -11.0840      2.00000
     85     -11.0827      2.00000
     86     -11.0303      2.00000
     87     -10.9449      2.00000
     88     -10.8187      2.00000
     89     -10.8075      2.00000
     90     -10.7576      2.00000
     91     -10.7392      2.00000
     92     -10.7054      2.00000
     93     -10.6523      2.00000
     94     -10.5465      2.00000
     95     -10.5083      2.00000
     96     -10.4643      2.00000
     97     -10.4367      2.00000
     98     -10.4249      2.00000
     99     -10.3946      2.00000
    100     -10.3764      2.00000
    101     -10.3091      2.00000
    102     -10.0563      2.00000
    103     -10.0172      2.00000
    104      -9.9635      2.00000
    105      -9.9254      2.00000
    106      -9.9121      2.00000
    107      -9.8810      2.00000
    108      -9.5734      2.00000
    109      -9.5439      2.00000
    110      -9.5299      2.00000
    111      -9.5041      2.00000
    112      -9.4523      2.00000
    113      -9.4377      2.00000
    114      -9.1153      2.00000
    115      -9.0998      2.00000
    116      -9.0755      2.00000
    117      -9.0566      2.00000
    118      -9.0020      2.00000
    119      -8.9913      2.00000
    120      -8.6641      2.00000
    121      -8.6516      2.00000
    122      -8.6225      2.00000
    123      -8.6101      2.00000
    124      -8.5543      2.00000
    125      -8.5371      2.00000
    126      -8.2111      2.00000
    127      -8.2039      2.00000
    128      -8.1687      2.00000
    129      -8.1630      2.00000
    130      -8.1120      2.00000
    131      -8.0784      2.00000
    132      -7.7657      2.00000
    133      -7.7485      2.00000
    134      -7.7235      2.00000
    135      -7.7075      2.00000
    136      -7.6521      2.00000
    137      -7.6481      2.00000
    138      -7.3111      2.00000
    139      -7.3041      2.00000
    140      -7.2713      2.00000
    141      -7.2636      2.00000
    142      -7.2474      2.00000
    143      -7.1299      2.00000
    144      -6.8847      2.00000
    145      -6.8407      2.00000
    146      -6.8275      2.00000
    147      -6.8079      2.00000
    148      -6.7879      2.00000
    149      -6.6658      2.00000
    150      -6.4552      2.00000
    151      -6.4127      2.00000
    152      -6.3653      2.00000
    153      -6.3575      2.00000
    154      -6.3131      2.00000
    155      -6.2979      2.00000
    156      -6.0757      2.00000
    157      -5.9945      2.00000
    158      -5.9455      2.00000
    159      -5.9386      2.00000
    160      -5.9121      2.00000
    161      -5.6576      2.00000
    162      -5.6142      2.00000
    163      -5.4760      2.00000
    164      -5.3638      2.00000
    165      -5.2591      2.00000
    166      -5.2399      2.00000
    167      -5.1795      2.00000
    168      -5.1763      2.00000
    169      -5.1093      2.00000
    170      -5.0552      2.00000
    171      -5.0466      2.00000
    172      -4.7744      2.00000
    173      -4.7434      2.00000
    174      -4.7370      2.00000
    175      -4.6926      2.00000
    176      -4.6793      2.00000
    177      -4.6683      2.00000
    178      -4.6610      2.00000
    179      -4.6408      2.00000
    180      -4.5979      2.00000
    181      -4.5721      0.79392
    182      -4.4752      0.00000
    183      -4.2123      0.00000
    184      -4.1245      0.00000
    185      -3.8337      0.00000
    186      -3.7299      0.00000
    187      -3.5894      0.00000
    188      -3.5199      0.00000
    189      -3.5062      0.00000
    190      -3.4141      0.00000
    191      -3.3776      0.00000
    192      -3.1783      0.00000
    193      -3.1333      0.00000
    194      -3.0819      0.00000
    195      -3.0074      0.00000
    196      -2.9970      0.00000
    197      -2.9239      0.00000
    198      -2.8269      0.00000
    199      -2.6338      0.00000
    200      -2.6028      0.00000
    201      -2.5702      0.00000
    202      -2.5193      0.00000
    203      -2.4328      0.00000
    204      -2.4018      0.00000
    205      -2.2577      0.00000
    206      -2.2311      0.00000
    207      -2.2284      0.00000
    208      -2.1867      0.00000
    209      -2.0546      0.00000
    210      -2.0155      0.00000
    211      -1.9181      0.00000
    212      -1.8723      0.00000
    213      -1.8142      0.00000
    214      -1.7643      0.00000
    215      -1.6970      0.00000
    216      -1.6118      0.00000
    217      -1.5852      0.00000
    218      -1.5676      0.00000
    219      -1.4611      0.00000
    220      -1.3889      0.00000
    221      -1.3337      0.00000
    222      -1.2572      0.00000
    223      -1.1453      0.00000
    224      -1.1266      0.00000
    225      -1.1212      0.00000
    226      -0.9130      0.00000
    227      -0.8978      0.00000
    228      -0.8792      0.00000
    229      -0.8007      0.00000
    230      -0.6965      0.00000
    231      -0.6797      0.00000
    232      -0.6020      0.00000
    233      -0.4752      0.00000
    234      -0.4667      0.00000
    235      -0.4466      0.00000
    236      -0.3812      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8243      2.00000
      2     -25.6410      2.00000
      3     -25.5652      2.00000
      4     -25.5213      2.00000
      5     -25.2910      2.00000
      6     -25.1828      2.00000
      7     -24.8100      2.00000
      8     -24.5167      2.00000
      9     -24.4369      2.00000
     10     -24.1000      2.00000
     11     -23.9969      2.00000
     12     -23.6115      2.00000
     13     -23.5803      2.00000
     14     -23.1545      2.00000
     15     -23.1328      2.00000
     16     -22.7010      2.00000
     17     -22.6878      2.00000
     18     -22.2466      2.00000
     19     -22.2412      2.00000
     20     -21.8026      2.00000
     21     -21.7841      2.00000
     22     -21.3498      2.00000
     23     -21.3380      2.00000
     24     -20.9219      2.00000
     25     -20.8630      2.00000
     26     -20.4981      2.00000
     27     -20.3827      2.00000
     28     -20.0247      2.00000
     29     -19.9945      2.00000
     30     -19.7239      2.00000
     31     -19.2758      2.00000
     32     -19.2437      2.00000
     33     -19.1673      2.00000
     34     -19.1110      2.00000
     35     -19.0327      2.00000
     36     -18.9805      2.00000
     37     -17.5275      2.00000
     38     -17.4194      2.00000
     39     -17.3429      2.00000
     40     -17.2801      2.00000
     41     -17.0240      2.00000
     42     -16.9903      2.00000
     43     -16.4659      2.00000
     44     -16.2679      2.00000
     45     -16.1516      2.00000
     46     -15.8874      2.00000
     47     -15.7419      2.00000
     48     -15.3994      2.00000
     49     -15.3237      2.00000
     50     -14.9214      2.00000
     51     -14.8876      2.00000
     52     -14.4728      2.00000
     53     -14.4446      2.00000
     54     -14.0125      2.00000
     55     -14.0036      2.00000
     56     -13.5622      2.00000
     57     -13.5525      2.00000
     58     -13.1115      2.00000
     59     -13.1044      2.00000
     60     -12.6791      2.00000
     61     -12.6339      2.00000
     62     -12.2500      2.00000
     63     -12.2312      2.00000
     64     -12.1593      2.00000
     65     -12.1072      2.00000
     66     -11.9814      2.00000
     67     -11.9643      2.00000
     68     -11.9394      2.00000
     69     -11.7943      2.00000
     70     -11.7769      2.00000
     71     -11.7638      2.00000
     72     -11.7510      2.00000
     73     -11.7356      2.00000
     74     -11.6301      2.00000
     75     -11.5606      2.00000
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     77     -11.5032      2.00000
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     80     -11.4477      2.00000
     81     -11.1944      2.00000
     82     -11.1892      2.00000
     83     -11.1172      2.00000
     84     -11.0840      2.00000
     85     -11.0818      2.00000
     86     -11.0292      2.00000
     87     -10.9449      2.00000
     88     -10.8194      2.00000
     89     -10.8082      2.00000
     90     -10.7567      2.00000
     91     -10.7392      2.00000
     92     -10.7054      2.00000
     93     -10.6523      2.00000
     94     -10.5464      2.00000
     95     -10.5084      2.00000
     96     -10.4646      2.00000
     97     -10.4385      2.00000
     98     -10.4241      2.00000
     99     -10.3946      2.00000
    100     -10.3750      2.00000
    101     -10.3090      2.00000
    102     -10.0565      2.00000
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    134      -7.7235      2.00000
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    170      -5.0484      2.00000
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    172      -4.7896      2.00000
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    178      -4.6385      2.00000
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    180      -4.6113      2.00000
    181      -4.5750      0.80167
    182      -4.4953      0.00000
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    186      -3.7675      0.00000
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    189      -3.4666      0.00000
    190      -3.4345      0.00000
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    198      -2.8042      0.00000
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    206      -2.2575      0.00000
    207      -2.2314      0.00000
    208      -2.1710      0.00000
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    225      -1.0423      0.00000
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    236      -0.4274      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -25.6397      2.00000
      3     -25.5633      2.00000
      4     -25.5176      2.00000
      5     -25.2912      2.00000
      6     -25.1822      2.00000
      7     -24.8077      2.00000
      8     -24.5154      2.00000
      9     -24.4348      2.00000
     10     -24.0985      2.00000
     11     -23.9952      2.00000
     12     -23.6099      2.00000
     13     -23.5786      2.00000
     14     -23.1528      2.00000
     15     -23.1311      2.00000
     16     -22.6993      2.00000
     17     -22.6861      2.00000
     18     -22.2449      2.00000
     19     -22.2395      2.00000
     20     -21.8010      2.00000
     21     -21.7825      2.00000
     22     -21.3481      2.00000
     23     -21.3363      2.00000
     24     -20.9202      2.00000
     25     -20.8613      2.00000
     26     -20.4965      2.00000
     27     -20.3808      2.00000
     28     -20.0229      2.00000
     29     -19.9930      2.00000
     30     -19.7225      2.00000
     31     -19.2724      2.00000
     32     -19.2393      2.00000
     33     -19.1623      2.00000
     34     -19.1156      2.00000
     35     -19.0343      2.00000
     36     -18.9820      2.00000
     37     -17.5244      2.00000
     38     -17.4161      2.00000
     39     -17.3383      2.00000
     40     -17.2747      2.00000
     41     -17.0250      2.00000
     42     -16.9857      2.00000
     43     -16.4638      2.00000
     44     -16.2664      2.00000
     45     -16.1497      2.00000
     46     -15.8856      2.00000
     47     -15.7405      2.00000
     48     -15.3979      2.00000
     49     -15.3222      2.00000
     50     -14.9200      2.00000
     51     -14.8860      2.00000
     52     -14.4715      2.00000
     53     -14.4431      2.00000
     54     -14.0113      2.00000
     55     -14.0018      2.00000
     56     -13.5609      2.00000
     57     -13.5508      2.00000
     58     -13.1104      2.00000
     59     -13.1026      2.00000
     60     -12.6777      2.00000
     61     -12.6324      2.00000
     62     -12.2485      2.00000
     63     -12.2417      2.00000
     64     -12.1580      2.00000
     65     -12.1299      2.00000
     66     -12.0518      2.00000
     67     -11.9662      2.00000
     68     -11.9502      2.00000
     69     -11.9320      2.00000
     70     -11.7773      2.00000
     71     -11.7755      2.00000
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     77     -11.5039      2.00000
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     81     -11.2186      2.00000
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     84     -11.0883      2.00000
     85     -11.0830      2.00000
     86     -11.0569      2.00000
     87     -10.9427      2.00000
     88     -10.8386      2.00000
     89     -10.8188      2.00000
     90     -10.7910      2.00000
     91     -10.7243      2.00000
     92     -10.7030      2.00000
     93     -10.6520      2.00000
     94     -10.5478      2.00000
     95     -10.5049      2.00000
     96     -10.4814      2.00000
     97     -10.4645      2.00000
     98     -10.4508      2.00000
     99     -10.4069      2.00000
    100     -10.3654      2.00000
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    103     -10.0366      2.00000
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    236      -0.2729      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -25.6398      2.00000
      3     -25.5632      2.00000
      4     -25.5176      2.00000
      5     -25.2912      2.00000
      6     -25.1822      2.00000
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      8     -24.5154      2.00000
      9     -24.4348      2.00000
     10     -24.0985      2.00000
     11     -23.9952      2.00000
     12     -23.6099      2.00000
     13     -23.5786      2.00000
     14     -23.1528      2.00000
     15     -23.1311      2.00000
     16     -22.6993      2.00000
     17     -22.6861      2.00000
     18     -22.2449      2.00000
     19     -22.2395      2.00000
     20     -21.8010      2.00000
     21     -21.7825      2.00000
     22     -21.3481      2.00000
     23     -21.3363      2.00000
     24     -20.9202      2.00000
     25     -20.8613      2.00000
     26     -20.4965      2.00000
     27     -20.3808      2.00000
     28     -20.0229      2.00000
     29     -19.9930      2.00000
     30     -19.7225      2.00000
     31     -19.2724      2.00000
     32     -19.2394      2.00000
     33     -19.1622      2.00000
     34     -19.1156      2.00000
     35     -19.0343      2.00000
     36     -18.9820      2.00000
     37     -17.5244      2.00000
     38     -17.4162      2.00000
     39     -17.3381      2.00000
     40     -17.2749      2.00000
     41     -17.0250      2.00000
     42     -16.9857      2.00000
     43     -16.4638      2.00000
     44     -16.2664      2.00000
     45     -16.1497      2.00000
     46     -15.8856      2.00000
     47     -15.7405      2.00000
     48     -15.3979      2.00000
     49     -15.3222      2.00000
     50     -14.9200      2.00000
     51     -14.8861      2.00000
     52     -14.4714      2.00000
     53     -14.4431      2.00000
     54     -14.0112      2.00000
     55     -14.0019      2.00000
     56     -13.5609      2.00000
     57     -13.5509      2.00000
     58     -13.1102      2.00000
     59     -13.1027      2.00000
     60     -12.6776      2.00000
     61     -12.6325      2.00000
     62     -12.2485      2.00000
     63     -12.2415      2.00000
     64     -12.1580      2.00000
     65     -12.1317      2.00000
     66     -12.0524      2.00000
     67     -11.9714      2.00000
     68     -11.9534      2.00000
     69     -11.9142      2.00000
     70     -11.7796      2.00000
     71     -11.7755      2.00000
     72     -11.7616      2.00000
     73     -11.7273      2.00000
     74     -11.6678      2.00000
     75     -11.6128      2.00000
     76     -11.5437      2.00000
     77     -11.5013      2.00000
     78     -11.4482      2.00000
     79     -11.4393      2.00000
     80     -11.4272      2.00000
     81     -11.2186      2.00000
     82     -11.1921      2.00000
     83     -11.1192      2.00000
     84     -11.0891      2.00000
     85     -11.0831      2.00000
     86     -11.0522      2.00000
     87     -10.9427      2.00000
     88     -10.8386      2.00000
     89     -10.8202      2.00000
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     91     -10.7235      2.00000
     92     -10.7029      2.00000
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     95     -10.5049      2.00000
     96     -10.4802      2.00000
     97     -10.4642      2.00000
     98     -10.4513      2.00000
     99     -10.4063      2.00000
    100     -10.3664      2.00000
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    180      -4.5738      2.02430
    181      -4.5506     -0.17059
    182      -4.4344      0.00000
    183      -4.2402      0.00000
    184      -4.0756      0.00000
    185      -3.9125      0.00000
    186      -3.7713      0.00000
    187      -3.6969      0.00000
    188      -3.6318      0.00000
    189      -3.5026      0.00000
    190      -3.4089      0.00000
    191      -3.2467      0.00000
    192      -3.1884      0.00000
    193      -3.1551      0.00000
    194      -3.0348      0.00000
    195      -2.8831      0.00000
    196      -2.8127      0.00000
    197      -2.7406      0.00000
    198      -2.7099      0.00000
    199      -2.5600      0.00000
    200      -2.5183      0.00000
    201      -2.4379      0.00000
    202      -2.3475      0.00000
    203      -2.3199      0.00000
    204      -2.2897      0.00000
    205      -2.2125      0.00000
    206      -2.1675      0.00000
    207      -2.0837      0.00000
    208      -2.0050      0.00000
    209      -1.9846      0.00000
    210      -1.9539      0.00000
    211      -1.9015      0.00000
    212      -1.8316      0.00000
    213      -1.7159      0.00000
    214      -1.6177      0.00000
    215      -1.5909      0.00000
    216      -1.5434      0.00000
    217      -1.5269      0.00000
    218      -1.4532      0.00000
    219      -1.3929      0.00000
    220      -1.3800      0.00000
    221      -1.2575      0.00000
    222      -1.1606      0.00000
    223      -1.0911      0.00000
    224      -1.0190      0.00000
    225      -0.9953      0.00000
    226      -0.9347      0.00000
    227      -0.9035      0.00000
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    230      -0.6340      0.00000
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    233      -0.4860      0.00000
    234      -0.4019      0.00000
    235      -0.3188      0.00000
    236      -0.2605      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8187      2.00000
      2     -25.6399      2.00000
      3     -25.5631      2.00000
      4     -25.5177      2.00000
      5     -25.2912      2.00000
      6     -25.1822      2.00000
      7     -24.8077      2.00000
      8     -24.5154      2.00000
      9     -24.4348      2.00000
     10     -24.0985      2.00000
     11     -23.9952      2.00000
     12     -23.6099      2.00000
     13     -23.5786      2.00000
     14     -23.1528      2.00000
     15     -23.1311      2.00000
     16     -22.6993      2.00000
     17     -22.6861      2.00000
     18     -22.2449      2.00000
     19     -22.2395      2.00000
     20     -21.8010      2.00000
     21     -21.7825      2.00000
     22     -21.3481      2.00000
     23     -21.3363      2.00000
     24     -20.9202      2.00000
     25     -20.8613      2.00000
     26     -20.4965      2.00000
     27     -20.3808      2.00000
     28     -20.0229      2.00000
     29     -19.9930      2.00000
     30     -19.7225      2.00000
     31     -19.2723      2.00000
     32     -19.2395      2.00000
     33     -19.1622      2.00000
     34     -19.1156      2.00000
     35     -19.0343      2.00000
     36     -18.9821      2.00000
     37     -17.5244      2.00000
     38     -17.4164      2.00000
     39     -17.3378      2.00000
     40     -17.2751      2.00000
     41     -17.0249      2.00000
     42     -16.9857      2.00000
     43     -16.4639      2.00000
     44     -16.2664      2.00000
     45     -16.1497      2.00000
     46     -15.8856      2.00000
     47     -15.7405      2.00000
     48     -15.3979      2.00000
     49     -15.3222      2.00000
     50     -14.9199      2.00000
     51     -14.8861      2.00000
     52     -14.4714      2.00000
     53     -14.4432      2.00000
     54     -14.0111      2.00000
     55     -14.0021      2.00000
     56     -13.5607      2.00000
     57     -13.5510      2.00000
     58     -13.1100      2.00000
     59     -13.1029      2.00000
     60     -12.6776      2.00000
     61     -12.6325      2.00000
     62     -12.2485      2.00000
     63     -12.2411      2.00000
     64     -12.1580      2.00000
     65     -12.1345      2.00000
     66     -12.0522      2.00000
     67     -11.9859      2.00000
     68     -11.9453      2.00000
     69     -11.8861      2.00000
     70     -11.7999      2.00000
     71     -11.7754      2.00000
     72     -11.7620      2.00000
     73     -11.7259      2.00000
     74     -11.6819      2.00000
     75     -11.6140      2.00000
     76     -11.5140      2.00000
     77     -11.4937      2.00000
     78     -11.4551      2.00000
     79     -11.4475      2.00000
     80     -11.4341      2.00000
     81     -11.2183      2.00000
     82     -11.1955      2.00000
     83     -11.1205      2.00000
     84     -11.0900      2.00000
     85     -11.0832      2.00000
     86     -11.0451      2.00000
     87     -10.9427      2.00000
     88     -10.8387      2.00000
     89     -10.8223      2.00000
     90     -10.7936      2.00000
     91     -10.7222      2.00000
     92     -10.7029      2.00000
     93     -10.6520      2.00000
     94     -10.5478      2.00000
     95     -10.5050      2.00000
     96     -10.4780      2.00000
     97     -10.4634      2.00000
     98     -10.4527      2.00000
     99     -10.4051      2.00000
    100     -10.3680      2.00000
    101     -10.3066      2.00000
    102     -10.0682      2.00000
    103     -10.0321      2.00000
    104      -9.9869      2.00000
    105      -9.9516      2.00000
    106      -9.8988      2.00000
    107      -9.8776      2.00000
    108      -9.5893      2.00000
    109      -9.5629      2.00000
    110      -9.5507      2.00000
    111      -9.5276      2.00000
    112      -9.4455      2.00000
    113      -9.4296      2.00000
    114      -9.1306      2.00000
    115      -9.1188      2.00000
    116      -9.0960      2.00000
    117      -9.0815      2.00000
    118      -8.9929      2.00000
    119      -8.9850      2.00000
    120      -8.6795      2.00000
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    122      -8.6439      2.00000
    123      -8.6340      2.00000
    124      -8.5453      2.00000
    125      -8.5310      2.00000
    126      -8.2267      2.00000
    127      -8.2224      2.00000
    128      -8.1911      2.00000
    129      -8.1864      2.00000
    130      -8.1023      2.00000
    131      -8.0726      2.00000
    132      -7.7825      2.00000
    133      -7.7664      2.00000
    134      -7.7458      2.00000
    135      -7.7310      2.00000
    136      -7.6439      2.00000
    137      -7.6403      2.00000
    138      -7.3352      2.00000
    139      -7.3178      2.00000
    140      -7.2950      2.00000
    141      -7.2832      2.00000
    142      -7.2335      2.00000
    143      -7.1273      2.00000
    144      -6.8976      2.00000
    145      -6.8662      2.00000
    146      -6.8566      2.00000
    147      -6.8168      2.00000
    148      -6.7792      2.00000
    149      -6.6638      2.00000
    150      -6.4776      2.00000
    151      -6.4350      2.00000
    152      -6.3748      2.00000
    153      -6.3554      2.00000
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    160      -5.9212      2.00000
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    162      -5.6267      2.00000
    163      -5.4560      2.00000
    164      -5.4259      2.00000
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    166      -5.2667      2.00000
    167      -5.2468      2.00000
    168      -5.1665      2.00000
    169      -5.0855      2.00000
    170      -5.0760      2.00000
    171      -4.9796      2.00000
    172      -4.7768      2.00000
    173      -4.7394      2.00000
    174      -4.7328      2.00000
    175      -4.6866      2.00000
    176      -4.6748      2.00000
    177      -4.6493      2.00000
    178      -4.6265      2.00000
    179      -4.5924      2.00000
    180      -4.5702      2.02114
    181      -4.5264     -0.16137
    182      -4.4305      0.00000
    183      -4.2946      0.00000
    184      -4.0539      0.00000
    185      -3.9204      0.00000
    186      -3.7592      0.00000
    187      -3.6778      0.00000
    188      -3.6034      0.00000
    189      -3.5572      0.00000
    190      -3.4459      0.00000
    191      -3.2486      0.00000
    192      -3.2183      0.00000
    193      -3.1465      0.00000
    194      -3.0108      0.00000
    195      -2.8208      0.00000
    196      -2.7693      0.00000
    197      -2.7344      0.00000
    198      -2.6316      0.00000
    199      -2.5566      0.00000
    200      -2.4836      0.00000
    201      -2.4352      0.00000
    202      -2.4258      0.00000
    203      -2.3612      0.00000
    204      -2.3322      0.00000
    205      -2.3078      0.00000
    206      -2.1892      0.00000
    207      -2.1136      0.00000
    208      -2.0434      0.00000
    209      -1.9753      0.00000
    210      -1.9428      0.00000
    211      -1.9063      0.00000
    212      -1.8607      0.00000
    213      -1.7354      0.00000
    214      -1.6578      0.00000
    215      -1.5758      0.00000
    216      -1.5238      0.00000
    217      -1.4752      0.00000
    218      -1.4438      0.00000
    219      -1.4073      0.00000
    220      -1.1988      0.00000
    221      -1.1247      0.00000
    222      -1.0912      0.00000
    223      -1.0747      0.00000
    224      -1.0138      0.00000
    225      -0.9729      0.00000
    226      -0.9615      0.00000
    227      -0.7995      0.00000
    228      -0.6820      0.00000
    229      -0.6590      0.00000
    230      -0.6343      0.00000
    231      -0.5650      0.00000
    232      -0.5248      0.00000
    233      -0.4907      0.00000
    234      -0.4742      0.00000
    235      -0.3776      0.00000
    236      -0.2449      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8093      2.00000
      2     -25.6384      2.00000
      3     -25.5597      2.00000
      4     -25.5115      2.00000
      5     -25.2918      2.00000
      6     -25.1814      2.00000
      7     -24.8039      2.00000
      8     -24.5132      2.00000
      9     -24.4315      2.00000
     10     -24.0959      2.00000
     11     -23.9925      2.00000
     12     -23.6073      2.00000
     13     -23.5759      2.00000
     14     -23.1502      2.00000
     15     -23.1283      2.00000
     16     -22.6966      2.00000
     17     -22.6834      2.00000
     18     -22.2422      2.00000
     19     -22.2368      2.00000
     20     -21.7983      2.00000
     21     -21.7798      2.00000
     22     -21.3455      2.00000
     23     -21.3336      2.00000
     24     -20.9176      2.00000
     25     -20.8585      2.00000
     26     -20.4940      2.00000
     27     -20.3778      2.00000
     28     -20.0200      2.00000
     29     -19.9906      2.00000
     30     -19.7203      2.00000
     31     -19.2665      2.00000
     32     -19.2323      2.00000
     33     -19.1498      2.00000
     34     -19.1275      2.00000
     35     -19.0370      2.00000
     36     -18.9846      2.00000
     37     -17.5197      2.00000
     38     -17.4112      2.00000
     39     -17.3303      2.00000
     40     -17.2664      2.00000
     41     -17.0278      2.00000
     42     -16.9769      2.00000
     43     -16.4608      2.00000
     44     -16.2641      2.00000
     45     -16.1468      2.00000
     46     -15.8824      2.00000
     47     -15.7384      2.00000
     48     -15.3954      2.00000
     49     -15.3198      2.00000
     50     -14.9176      2.00000
     51     -14.8837      2.00000
     52     -14.4690      2.00000
     53     -14.4408      2.00000
     54     -14.0087      2.00000
     55     -13.9997      2.00000
     56     -13.5584      2.00000
     57     -13.5487      2.00000
     58     -13.1077      2.00000
     59     -13.1005      2.00000
     60     -12.6751      2.00000
     61     -12.6303      2.00000
     62     -12.2476      2.00000
     63     -12.2458      2.00000
     64     -12.1992      2.00000
     65     -12.1557      2.00000
     66     -12.1042      2.00000
     67     -12.0626      2.00000
     68     -12.0283      2.00000
     69     -11.9124      2.00000
     70     -11.8695      2.00000
     71     -11.8032      2.00000
     72     -11.7729      2.00000
     73     -11.7598      2.00000
     74     -11.7003      2.00000
     75     -11.6016      2.00000
     76     -11.5329      2.00000
     77     -11.4977      2.00000
     78     -11.4469      2.00000
     79     -11.4440      2.00000
     80     -11.4172      2.00000
     81     -11.2415      2.00000
     82     -11.2280      2.00000
     83     -11.1237      2.00000
     84     -11.0965      2.00000
     85     -11.0828      2.00000
     86     -11.0796      2.00000
     87     -10.9384      2.00000
     88     -10.8649      2.00000
     89     -10.8542      2.00000
     90     -10.8104      2.00000
     91     -10.7244      2.00000
     92     -10.6996      2.00000
     93     -10.6512      2.00000
     94     -10.5509      2.00000
     95     -10.5153      2.00000
     96     -10.4976      2.00000
     97     -10.4852      2.00000
     98     -10.4695      2.00000
     99     -10.4519      2.00000
    100     -10.3553      2.00000
    101     -10.3055      2.00000
    102     -10.0789      2.00000
    103     -10.0669      2.00000
    104     -10.0095      2.00000
    105      -9.9893      2.00000
    106      -9.8949      2.00000
    107      -9.8736      2.00000
    108      -9.6100      2.00000
    109      -9.5974      2.00000
    110      -9.5742      2.00000
    111      -9.5619      2.00000
    112      -9.4409      2.00000
    113      -9.4247      2.00000
    114      -9.1509      2.00000
    115      -9.1424      2.00000
    116      -9.1315      2.00000
    117      -9.1156      2.00000
    118      -8.9896      2.00000
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    120      -8.6998      2.00000
    121      -8.6932      2.00000
    122      -8.6817      2.00000
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    124      -8.5411      2.00000
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    128      -8.2326      2.00000
    129      -8.2159      2.00000
    130      -8.0968      2.00000
    131      -8.0683      2.00000
    132      -7.8021      2.00000
    133      -7.7939      2.00000
    134      -7.7797      2.00000
    135      -7.7641      2.00000
    136      -7.6421      2.00000
    137      -7.6318      2.00000
    138      -7.3570      2.00000
    139      -7.3420      2.00000
    140      -7.3320      2.00000
    141      -7.3143      2.00000
    142      -7.2237      2.00000
    143      -7.1275      2.00000
    144      -6.9165      2.00000
    145      -6.8999      2.00000
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    150      -6.4959      2.00000
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    170      -5.0299      2.00000
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    180      -4.5757      2.00000
    181      -4.5705      0.73397
    182      -4.3360      0.00000
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    184      -4.1572      0.00000
    185      -3.8883      0.00000
    186      -3.8868      0.00000
    187      -3.7433      0.00000
    188      -3.4867      0.00000
    189      -3.3779      0.00000
    190      -3.3043      0.00000
    191      -3.2592      0.00000
    192      -3.1378      0.00000
    193      -3.1023      0.00000
    194      -2.8293      0.00000
    195      -2.7264      0.00000
    196      -2.6396      0.00000
    197      -2.5743      0.00000
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    201      -2.2662      0.00000
    202      -2.1920      0.00000
    203      -2.1187      0.00000
    204      -2.0574      0.00000
    205      -1.9645      0.00000
    206      -1.8807      0.00000
    207      -1.8506      0.00000
    208      -1.8285      0.00000
    209      -1.7867      0.00000
    210      -1.7160      0.00000
    211      -1.6890      0.00000
    212      -1.6697      0.00000
    213      -1.4443      0.00000
    214      -1.3902      0.00000
    215      -1.3737      0.00000
    216      -1.3530      0.00000
    217      -1.2426      0.00000
    218      -1.2254      0.00000
    219      -1.2162      0.00000
    220      -1.1499      0.00000
    221      -1.0472      0.00000
    222      -0.9722      0.00000
    223      -0.9392      0.00000
    224      -0.9222      0.00000
    225      -0.8353      0.00000
    226      -0.8000      0.00000
    227      -0.7739      0.00000
    228      -0.7578      0.00000
    229      -0.6836      0.00000
    230      -0.5823      0.00000
    231      -0.5001      0.00000
    232      -0.4827      0.00000
    233      -0.4738      0.00000
    234      -0.4255      0.00000
    235      -0.3509      0.00000
    236      -0.3150      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8093      2.00000
      2     -25.6385      2.00000
      3     -25.5597      2.00000
      4     -25.5115      2.00000
      5     -25.2918      2.00000
      6     -25.1814      2.00000
      7     -24.8039      2.00000
      8     -24.5132      2.00000
      9     -24.4315      2.00000
     10     -24.0959      2.00000
     11     -23.9925      2.00000
     12     -23.6073      2.00000
     13     -23.5759      2.00000
     14     -23.1502      2.00000
     15     -23.1283      2.00000
     16     -22.6966      2.00000
     17     -22.6834      2.00000
     18     -22.2422      2.00000
     19     -22.2368      2.00000
     20     -21.7983      2.00000
     21     -21.7798      2.00000
     22     -21.3455      2.00000
     23     -21.3336      2.00000
     24     -20.9176      2.00000
     25     -20.8585      2.00000
     26     -20.4940      2.00000
     27     -20.3778      2.00000
     28     -20.0200      2.00000
     29     -19.9906      2.00000
     30     -19.7203      2.00000
     31     -19.2665      2.00000
     32     -19.2323      2.00000
     33     -19.1498      2.00000
     34     -19.1275      2.00000
     35     -19.0370      2.00000
     36     -18.9846      2.00000
     37     -17.5197      2.00000
     38     -17.4114      2.00000
     39     -17.3300      2.00000
     40     -17.2666      2.00000
     41     -17.0277      2.00000
     42     -16.9770      2.00000
     43     -16.4608      2.00000
     44     -16.2641      2.00000
     45     -16.1468      2.00000
     46     -15.8824      2.00000
     47     -15.7384      2.00000
     48     -15.3954      2.00000
     49     -15.3198      2.00000
     50     -14.9176      2.00000
     51     -14.8837      2.00000
     52     -14.4690      2.00000
     53     -14.4408      2.00000
     54     -14.0087      2.00000
     55     -13.9997      2.00000
     56     -13.5583      2.00000
     57     -13.5487      2.00000
     58     -13.1077      2.00000
     59     -13.1005      2.00000
     60     -12.6751      2.00000
     61     -12.6303      2.00000
     62     -12.2473      2.00000
     63     -12.2458      2.00000
     64     -12.2009      2.00000
     65     -12.1557      2.00000
     66     -12.1102      2.00000
     67     -12.0660      2.00000
     68     -12.0288      2.00000
     69     -11.9060      2.00000
     70     -11.8607      2.00000
     71     -11.7857      2.00000
     72     -11.7728      2.00000
     73     -11.7596      2.00000
     74     -11.6972      2.00000
     75     -11.6256      2.00000
     76     -11.5537      2.00000
     77     -11.4902      2.00000
     78     -11.4498      2.00000
     79     -11.4427      2.00000
     80     -11.4008      2.00000
     81     -11.2452      2.00000
     82     -11.2299      2.00000
     83     -11.1252      2.00000
     84     -11.0898      2.00000
     85     -11.0832      2.00000
     86     -11.0805      2.00000
     87     -10.9385      2.00000
     88     -10.8648      2.00000
     89     -10.8518      2.00000
     90     -10.8139      2.00000
     91     -10.7261      2.00000
     92     -10.6995      2.00000
     93     -10.6512      2.00000
     94     -10.5512      2.00000
     95     -10.5098      2.00000
     96     -10.4974      2.00000
     97     -10.4833      2.00000
     98     -10.4703      2.00000
     99     -10.4527      2.00000
    100     -10.3592      2.00000
    101     -10.3069      2.00000
    102     -10.0798      2.00000
    103     -10.0623      2.00000
    104     -10.0082      2.00000
    105      -9.9903      2.00000
    106      -9.8967      2.00000
    107      -9.8757      2.00000
    108      -9.6072      2.00000
    109      -9.5964      2.00000
    110      -9.5734      2.00000
    111      -9.5625      2.00000
    112      -9.4426      2.00000
    113      -9.4268      2.00000
    114      -9.1492      2.00000
    115      -9.1394      2.00000
    116      -9.1315      2.00000
    117      -9.1164      2.00000
    118      -8.9908      2.00000
    119      -8.9810      2.00000
    120      -8.6981      2.00000
    121      -8.6908      2.00000
    122      -8.6809      2.00000
    123      -8.6667      2.00000
    124      -8.5425      2.00000
    125      -8.5278      2.00000
    126      -8.2472      2.00000
    127      -8.2401      2.00000
    128      -8.2317      2.00000
    129      -8.2170      2.00000
    130      -8.0986      2.00000
    131      -8.0703      2.00000
    132      -7.8010      2.00000
    133      -7.7907      2.00000
    134      -7.7794      2.00000
    135      -7.7648      2.00000
    136      -7.6432      2.00000
    137      -7.6346      2.00000
    138      -7.3549      2.00000
    139      -7.3405      2.00000
    140      -7.3316      2.00000
    141      -7.3141      2.00000
    142      -7.2264      2.00000
    143      -7.1290      2.00000
    144      -6.9169      2.00000
    145      -6.8967      2.00000
    146      -6.8827      2.00000
    147      -6.8507      2.00000
    148      -6.7733      2.00000
    149      -6.6650      2.00000
    150      -6.4948      2.00000
    151      -6.4754      2.00000
    152      -6.3945      2.00000
    153      -6.3817      2.00000
    154      -6.3396      2.00000
    155      -6.2878      2.00000
    156      -6.1098      2.00000
    157      -6.0310      2.00000
    158      -5.9867      2.00000
    159      -5.9691      2.00000
    160      -5.9254      2.00000
    161      -5.6841      2.00000
    162      -5.6495      2.00000
    163      -5.5233      2.00000
    164      -5.4216      2.00000
    165      -5.3425      2.00000
    166      -5.3101      2.00000
    167      -5.2303      2.00000
    168      -5.1614      2.00000
    169      -5.1273      2.00000
    170      -5.0328      2.00000
    171      -4.9374      2.00000
    172      -4.8010      2.00000
    173      -4.7492      2.00000
    174      -4.7258      2.00000
    175      -4.6656      2.00000
    176      -4.6571      2.00000
    177      -4.6399      2.00000
    178      -4.6026      2.00000
    179      -4.5814      2.00000
    180      -4.5748      2.10164
    181      -4.5676     -0.04403
    182      -4.3545      0.00000
    183      -4.2466      0.00000
    184      -4.1325      0.00000
    185      -3.9406      0.00000
    186      -3.8414      0.00000
    187      -3.7748      0.00000
    188      -3.4689      0.00000
    189      -3.3883      0.00000
    190      -3.3171      0.00000
    191      -3.2624      0.00000
    192      -3.1319      0.00000
    193      -3.0492      0.00000
    194      -2.8618      0.00000
    195      -2.7364      0.00000
    196      -2.6726      0.00000
    197      -2.5661      0.00000
    198      -2.5432      0.00000
    199      -2.4069      0.00000
    200      -2.3232      0.00000
    201      -2.2911      0.00000
    202      -2.1867      0.00000
    203      -2.0909      0.00000
    204      -2.0348      0.00000
    205      -1.9658      0.00000
    206      -1.8715      0.00000
    207      -1.8543      0.00000
    208      -1.8487      0.00000
    209      -1.7607      0.00000
    210      -1.7206      0.00000
    211      -1.6840      0.00000
    212      -1.6416      0.00000
    213      -1.5417      0.00000
    214      -1.4180      0.00000
    215      -1.3925      0.00000
    216      -1.3663      0.00000
    217      -1.3074      0.00000
    218      -1.2289      0.00000
    219      -1.2036      0.00000
    220      -1.1682      0.00000
    221      -1.0856      0.00000
    222      -0.9602      0.00000
    223      -0.9411      0.00000
    224      -0.8735      0.00000
    225      -0.8277      0.00000
    226      -0.7684      0.00000
    227      -0.7451      0.00000
    228      -0.6781      0.00000
    229      -0.6265      0.00000
    230      -0.5739      0.00000
    231      -0.5136      0.00000
    232      -0.4896      0.00000
    233      -0.4524      0.00000
    234      -0.3942      0.00000
    235      -0.3313      0.00000
    236      -0.3098      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8093      2.00000
      2     -25.6385      2.00000
      3     -25.5597      2.00000
      4     -25.5115      2.00000
      5     -25.2918      2.00000
      6     -25.1814      2.00000
      7     -24.8039      2.00000
      8     -24.5132      2.00000
      9     -24.4315      2.00000
     10     -24.0959      2.00000
     11     -23.9925      2.00000
     12     -23.6073      2.00000
     13     -23.5759      2.00000
     14     -23.1502      2.00000
     15     -23.1283      2.00000
     16     -22.6966      2.00000
     17     -22.6834      2.00000
     18     -22.2422      2.00000
     19     -22.2368      2.00000
     20     -21.7983      2.00000
     21     -21.7798      2.00000
     22     -21.3455      2.00000
     23     -21.3336      2.00000
     24     -20.9176      2.00000
     25     -20.8585      2.00000
     26     -20.4940      2.00000
     27     -20.3778      2.00000
     28     -20.0200      2.00000
     29     -19.9906      2.00000
     30     -19.7203      2.00000
     31     -19.2665      2.00000
     32     -19.2323      2.00000
     33     -19.1498      2.00000
     34     -19.1275      2.00000
     35     -19.0370      2.00000
     36     -18.9846      2.00000
     37     -17.5197      2.00000
     38     -17.4116      2.00000
     39     -17.3293      2.00000
     40     -17.2670      2.00000
     41     -17.0275      2.00000
     42     -16.9771      2.00000
     43     -16.4608      2.00000
     44     -16.2641      2.00000
     45     -16.1468      2.00000
     46     -15.8824      2.00000
     47     -15.7384      2.00000
     48     -15.3954      2.00000
     49     -15.3198      2.00000
     50     -14.9176      2.00000
     51     -14.8837      2.00000
     52     -14.4689      2.00000
     53     -14.4408      2.00000
     54     -14.0086      2.00000
     55     -13.9998      2.00000
     56     -13.5583      2.00000
     57     -13.5487      2.00000
     58     -13.1076      2.00000
     59     -13.1006      2.00000
     60     -12.6751      2.00000
     61     -12.6303      2.00000
     62     -12.2468      2.00000
     63     -12.2459      2.00000
     64     -12.2037      2.00000
     65     -12.1557      2.00000
     66     -12.1182      2.00000
     67     -12.0718      2.00000
     68     -12.0294      2.00000
     69     -11.9041      2.00000
     70     -11.8275      2.00000
     71     -11.7729      2.00000
     72     -11.7623      2.00000
     73     -11.7580      2.00000
     74     -11.7010      2.00000
     75     -11.6500      2.00000
     76     -11.5886      2.00000
     77     -11.4971      2.00000
     78     -11.4451      2.00000
     79     -11.4341      2.00000
     80     -11.3832      2.00000
     81     -11.2502      2.00000
     82     -11.2339      2.00000
     83     -11.1273      2.00000
     84     -11.0849      2.00000
     85     -11.0817      2.00000
     86     -11.0789      2.00000
     87     -10.9385      2.00000
     88     -10.8657      2.00000
     89     -10.8469      2.00000
     90     -10.8194      2.00000
     91     -10.7291      2.00000
     92     -10.6994      2.00000
     93     -10.6512      2.00000
     94     -10.5516      2.00000
     95     -10.4974      2.00000
     96     -10.4969      2.00000
     97     -10.4848      2.00000
     98     -10.4710      2.00000
     99     -10.4534      2.00000
    100     -10.3658      2.00000
    101     -10.3091      2.00000
    102     -10.0815      2.00000
    103     -10.0543      2.00000
    104     -10.0073      2.00000
    105      -9.9910      2.00000
    106      -9.8998      2.00000
    107      -9.8792      2.00000
    108      -9.6051      2.00000
    109      -9.5899      2.00000
    110      -9.5766      2.00000
    111      -9.5611      2.00000
    112      -9.4455      2.00000
    113      -9.4302      2.00000
    114      -9.1465      2.00000
    115      -9.1368      2.00000
    116      -9.1287      2.00000
    117      -9.1184      2.00000
    118      -8.9926      2.00000
    119      -8.9854      2.00000
    120      -8.6960      2.00000
    121      -8.6875      2.00000
    122      -8.6777      2.00000
    123      -8.6691      2.00000
    124      -8.5449      2.00000
    125      -8.5317      2.00000
    126      -8.2444      2.00000
    127      -8.2386      2.00000
    128      -8.2265      2.00000
    129      -8.2202      2.00000
    130      -8.1017      2.00000
    131      -8.0735      2.00000
    132      -7.7998      2.00000
    133      -7.7844      2.00000
    134      -7.7797      2.00000
    135      -7.7655      2.00000
    136      -7.6445      2.00000
    137      -7.6397      2.00000
    138      -7.3524      2.00000
    139      -7.3372      2.00000
    140      -7.3311      2.00000
    141      -7.3136      2.00000
    142      -7.2309      2.00000
    143      -7.1315      2.00000
    144      -6.9177      2.00000
    145      -6.8916      2.00000
    146      -6.8787      2.00000
    147      -6.8515      2.00000
    148      -6.7790      2.00000
    149      -6.6669      2.00000
    150      -6.4940      2.00000
    151      -6.4716      2.00000
    152      -6.3930      2.00000
    153      -6.3781      2.00000
    154      -6.3442      2.00000
    155      -6.2928      2.00000
    156      -6.1096      2.00000
    157      -6.0232      2.00000
    158      -5.9842      2.00000
    159      -5.9687      2.00000
    160      -5.9357      2.00000
    161      -5.6862      2.00000
    162      -5.6437      2.00000
    163      -5.5271      2.00000
    164      -5.4114      2.00000
    165      -5.3484      2.00000
    166      -5.3157      2.00000
    167      -5.2129      2.00000
    168      -5.1785      2.00000
    169      -5.1225      2.00000
    170      -5.0383      2.00000
    171      -4.9363      2.00000
    172      -4.7997      2.00000
    173      -4.7509      2.00000
    174      -4.7259      2.00000
    175      -4.6632      2.00000
    176      -4.6529      2.00000
    177      -4.6420      2.00000
    178      -4.6138      2.00000
    179      -4.5901      2.00000
    180      -4.5696      0.97955
    181      -4.5630      0.00000
    182      -4.3755      0.00000
    183      -4.2077      0.00000
    184      -4.0969      0.00000
    185      -3.9796      0.00000
    186      -3.8268      0.00000
    187      -3.8112      0.00000
    188      -3.4513      0.00000
    189      -3.4037      0.00000
    190      -3.3361      0.00000
    191      -3.2601      0.00000
    192      -3.0816      0.00000
    193      -3.0030      0.00000
    194      -2.8952      0.00000
    195      -2.7792      0.00000
    196      -2.7318      0.00000
    197      -2.5431      0.00000
    198      -2.5243      0.00000
    199      -2.3700      0.00000
    200      -2.3485      0.00000
    201      -2.2885      0.00000
    202      -2.1720      0.00000
    203      -2.0479      0.00000
    204      -2.0029      0.00000
    205      -1.9244      0.00000
    206      -1.9075      0.00000
    207      -1.8850      0.00000
    208      -1.7946      0.00000
    209      -1.7843      0.00000
    210      -1.7276      0.00000
    211      -1.6678      0.00000
    212      -1.6454      0.00000
    213      -1.5987      0.00000
    214      -1.5189      0.00000
    215      -1.4521      0.00000
    216      -1.4169      0.00000
    217      -1.2939      0.00000
    218      -1.2174      0.00000
    219      -1.1736      0.00000
    220      -1.1430      0.00000
    221      -1.1213      0.00000
    222      -0.9892      0.00000
    223      -0.9770      0.00000
    224      -0.9132      0.00000
    225      -0.7835      0.00000
    226      -0.7348      0.00000
    227      -0.7149      0.00000
    228      -0.6331      0.00000
    229      -0.5485      0.00000
    230      -0.5335      0.00000
    231      -0.5190      0.00000
    232      -0.4602      0.00000
    233      -0.3813      0.00000
    234      -0.3212      0.00000
    235      -0.2917      0.00000
    236      -0.2676      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
 10.519  13.996   0.000  -0.002   0.001  -0.000   0.011  -0.005
 13.996  18.620   0.000  -0.003   0.002  -0.000   0.015  -0.007
  0.000   0.000  -4.592  -0.000   0.000   8.981   0.000  -0.000
 -0.002  -0.003  -0.000  -4.622   0.010   0.000   9.028  -0.016
  0.001   0.002   0.000   0.010  -4.595  -0.000  -0.016   8.986
 -0.000  -0.000   8.981   0.000  -0.000 -19.716  -0.000   0.000
  0.011   0.015   0.000   9.028  -0.016  -0.000 -19.787   0.025
 -0.005  -0.007  -0.000  -0.016   8.986   0.000   0.025 -19.723
 total augmentation occupancy for first ion, spin component:            1
  8.633  -3.885   0.000  -1.113   0.408   0.000  -0.208   0.075
 -3.885   1.868   0.000   0.682  -0.256   0.000   0.126  -0.045
  0.000   0.000   1.216   0.000   0.000   0.073   0.000   0.000
 -1.113   0.682   0.000   2.191  -0.346   0.000   0.228  -0.054
  0.408  -0.256   0.000  -0.346   1.346   0.000  -0.054   0.092
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.208   0.126   0.000   0.228  -0.054   0.000   0.027  -0.008
  0.075  -0.045   0.000  -0.054   0.092   0.000  -0.008   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      1.4767: real time      1.4898
    FORLOC:  cpu time      0.2202: real time      0.2217
    FORNL :  cpu time     40.7526: real time     41.0270
    STRESS:  cpu time     33.5686: real time     33.8435
    FORCOR:  cpu time      0.4860: real time      0.4894
    FORHAR:  cpu time      0.2954: real time      0.2973
    MIXING:  cpu time      0.0388: real time      0.0391
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.77802

 E6    (eV) :    -5.0617
 E8    (eV) :    -1.7163
 % E8        : 25.32
    FORVDW:  cpu time      0.7720: real time      0.7766

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   142.93872   142.93872   142.93872
  Ewald  425122.18021424699.15575************    -0.00000     0.00000 -3447.72086
  Hartree430370.93894430669.26600************     0.00000    -0.00000 -1010.26499
  E(xc)   -1402.27893 -1407.26904 -1361.47182     0.00000    -0.00000   -16.46547
  Local  ************************848839.48295    -0.00000    -0.00000  4068.73479
  n-local  -518.97780  -498.41091  -670.87341    -0.35460    -0.03452    60.97113
  augment    19.97012    20.23221    19.18550     0.00000    -0.00000     0.30370
  Kinetic  6174.44534  6296.17674  5329.50319     1.55505     0.22327   339.37125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.53947    -8.51233    -7.11749    -0.00000    -0.00000    -0.33616
  -------------------------------------------------------------------------------------
  Total       0.27210    -0.74316    13.35965     0.00000     0.00000    -5.40662
  in kB       0.10800    -0.29496     5.30244     0.00000     0.00000    -2.14588
  external pressure =        1.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     4036.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -23.385356896  0.000000000 66.395781065     0.000000000  0.000000000  0.015061198

  length of vectors
    12.781819049  4.756604528 70.393711796     0.082947006  0.210234001  0.015061198


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.165E+02 0.169E-12 -.126E+04   -.184E+02 -.140E-14 0.127E+04   0.168E+01 0.000E+00 -.353E+01   -.163E-01 -.607E-13 -.185E+00
   0.548E+02 -.134E-12 -.932E+03   -.567E+02 -.316E-14 0.939E+03   0.198E+01 0.000E+00 -.557E+01   0.198E-02 0.182E-13 -.313E+00
   0.333E+02 -.139E-12 0.746E+03   -.353E+02 -.766E-16 -.741E+03   0.194E+01 0.000E+00 -.502E+01   0.746E-02 0.776E-14 -.271E+00
   0.442E+02 0.836E-12 0.435E+03   -.460E+02 -.123E-14 -.429E+03   0.194E+01 0.000E+00 -.539E+01   0.431E-02 0.263E-13 -.292E+00
   0.516E+02 -.164E-12 0.586E+03   -.535E+02 0.852E-15 -.580E+03   0.200E+01 0.000E+00 -.551E+01   0.727E-02 -.300E-13 -.298E+00
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 -----------------------------------------------------------------------------------------------
   0.333E+03 0.635E-11 -.907E+03   -.568E-12 -.789E-13 0.614E-11   -.317E+03 0.000E+00 0.936E+03   0.205E+00 -.156E-11 -.228E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -15.50801      0.00000     44.03038        -0.420804      0.000000      0.960890
    -10.30698      0.00000     41.36034        -0.028762      0.000000      0.169835
     -0.87407      0.00000     26.67511        -0.156899      0.000000      0.420580
      0.31582      2.37830     29.34515        -0.038496      0.000000      0.167337
     -9.86549      0.00000     28.01013        -0.036258      0.000000      0.137761
     -8.67561      2.37830     30.68017        -0.031730      0.000000      0.146549
     -8.89635      0.00000     37.35528        -0.031870      0.000000      0.152840
     -6.07509      0.00000     29.34515        -0.030003      0.000000      0.147191
     -4.88521      2.37830     32.01519        -0.033726      0.000000      0.156724
    -12.90749      2.37830     42.69536        -0.100311      0.000000      0.461343
    -14.09738      0.00000     40.02532        -0.046036      0.000000      0.177093
     -9.11710      2.37830     44.03038        -0.065205      0.000000      0.355145
     -2.28470      0.00000     30.68017        -0.038508      0.000000      0.171934
    -11.27612      0.00000     32.01519        -0.034759      0.000000      0.156359
    -10.08623      2.37830     34.68523        -0.034137      0.000000      0.156799
     -7.48572      0.00000     33.35021        -0.032989      0.000000      0.153198
     -6.29584      2.37830     36.02025        -0.033380      0.000000      0.153816
     -3.91607      2.37830     41.36034        -0.044549      0.000000      0.156698
     -5.10595      0.00000     38.69030        -0.033191      0.000000      0.148229
     -3.69532      0.00000     34.68523        -0.034972      0.000000      0.158041
     -2.50544      2.37830     37.35528        -0.036331      0.000000      0.158498
    -12.68675      0.00000     36.02025        -0.035857      0.000000      0.160838
    -11.49686      2.37830     38.69030        -0.037845      0.000000      0.173655
     -1.09481      2.37830     33.35021        -0.036103      0.000000      0.161738
     -3.47458      2.37830     28.01013        -0.028342      0.000000      0.150503
     -7.70647      2.37830     40.02532        -0.032290      0.000000      0.153852
    -11.71761      0.00000     45.36540        -0.594374      0.000000      2.100047
     -4.66446      0.00000     25.34008        -0.106689      0.000000      0.402585
     -6.51658      0.00000     42.69536        -0.041659      0.000000      0.153444
     -7.92721      0.00000     46.70042        -0.944381      0.000000      2.488826
      1.72645      2.37830     25.34008        -0.257730      0.000000      0.863444
     -2.06395      2.37830     24.00506        -0.654790      0.000000      1.849942
     -8.45486      0.00000     24.00506        -0.442518      0.000000      1.346794
     -7.26498      2.37830     26.67511        -0.030677      0.000000      0.135443
     -5.32670      2.37830     45.36540        -0.551653      0.000000      0.852436
     -5.85435      2.37830     22.67004        -0.796732      0.000000      2.196790
     -6.21726      2.37830     23.70042        -0.067476      0.000000     -0.199296
     -9.25926      0.00000     38.38565        -0.033179      0.000000     -0.333899
    -11.63903      0.00000     33.04557        -0.033572      0.000000     -0.348276
    -10.44915      2.37830     35.71561        -0.031189      0.000000     -0.347791
     -8.06938      2.37830     41.05570        -0.032763      0.000000     -0.332895
    -11.85977      2.37830     39.72068        -0.011857      0.000000     -0.387957
    -13.04966      0.00000     37.05063        -0.029780      0.000000     -0.354933
     -4.27898      2.37830     42.39072        -0.054870      0.000000     -0.331313
     -5.46887      0.00000     39.72068        -0.045689      0.000000     -0.321062
    -12.08052      0.00000     46.39578         0.083772      0.000000     -0.613319
     -7.84863      0.00000     34.38059        -0.033772      0.000000     -0.340760
     -6.65875      2.37830     37.05063        -0.035734      0.000000     -0.336595
     -2.42686      2.37830     25.03544        -0.019701      0.000000     -0.267419
     -6.87949      0.00000     43.72574        -0.096862      0.000000     -0.183871
     -5.68961      2.37830     46.39578         0.047707      0.000000     -0.470255
    -15.87092      0.00000     45.06076         0.107847      0.000000     -0.571961
     -2.86835      2.37830     38.38565        -0.035729      0.000000     -0.349088
     -4.05824      0.00000     35.71561        -0.034444      0.000000     -0.342970
     -5.02737      0.00000     26.37046        -0.035539      0.000000     -0.298225
     -9.03852      2.37830     31.71055        -0.035902      0.000000     -0.340475
     -1.45772      2.37830     34.38059        -0.032229      0.000000     -0.349278
     -2.64761      0.00000     31.71055        -0.029628      0.000000     -0.349499
     -8.29012      0.00000     47.73080         0.089605      0.000000     -0.651779
     -5.24812      2.37830     33.04557        -0.032391      0.000000     -0.341924
     -6.43800      0.00000     30.37553        -0.033470      0.000000     -0.334502
      1.36354      2.37830     26.37046        -0.104098      0.000000     -0.366470
     -3.83749      2.37830     29.04051        -0.023827      0.000000     -0.343347
    -14.46029      0.00000     41.05570        -0.026760      0.000000     -0.377236
    -13.27040      2.37830     43.72574         0.079406      0.000000     -0.531771
    -10.66989      0.00000     42.39072        -0.045190      0.000000     -0.253911
    -10.22840      0.00000     29.04051        -0.042952      0.000000     -0.340696
     -9.48001      2.37830     45.06076        -0.008392      0.000000     -0.337027
     -7.62789      2.37830     27.70548        -0.043379      0.000000     -0.313612
     -0.04709      2.37830     30.37553        -0.033143      0.000000     -0.356652
     -8.81777      0.00000     25.03544        -0.152619      0.000000     -0.273896
     -1.23698      0.00000     27.70548        -0.000867      0.000000     -0.367100
    -15.12267      0.00000     42.93634         0.309316      0.000000     -0.213835
     -7.32113      2.37830     38.93127         0.068180      0.000000      0.181585
    -12.52216      2.37830     41.60131         0.005105      0.000000      0.243560
     -6.13125      0.00000     41.60131         0.101327      0.000000      0.127849
    -11.33227      0.00000     44.27136         0.523150      0.000000     -1.369894
     -8.73176      2.37830     42.93634         0.031617      0.000000      0.188102
     -9.92164      0.00000     40.26629         0.069182      0.000000      0.144246
     -3.53074      2.37830     40.26629         0.082906      0.000000      0.183019
     -0.70948      2.37830     32.25617         0.067968      0.000000      0.191215
    -13.71204      0.00000     38.93127         0.070215      0.000000      0.189078
     -8.06952      0.00000     22.91102         0.629075      0.000000     -1.230887
     -5.46901      2.37830     21.57600         0.850075      0.000000     -2.093871
     -4.27913      0.00000     24.24604         0.173231      0.000000     -0.244410
     -1.67861      2.37830     22.91102         0.707305      0.000000     -1.751056
     -0.48873      0.00000     25.58106         0.170997      0.000000     -0.202605
      2.11178      2.37830     24.24604         0.452669      0.000000     -0.692391
     -9.48015      0.00000     26.91608         0.103589      0.000000      0.166269
     -6.87964      2.37830     25.58106         0.078216      0.000000      0.131570
     -5.68976      0.00000     28.25110         0.060495      0.000000      0.177442
     -3.08924      2.37830     26.91608         0.046180      0.000000      0.169958
     -1.89936      0.00000     29.58612         0.059241      0.000000      0.197242
    -11.11153      2.37830     37.59625         0.061382      0.000000      0.192521
      0.70115      2.37830     28.25110         0.083629      0.000000      0.197549
     -8.29027      2.37830     29.58612         0.073074      0.000000      0.180906
     -7.10039      0.00000     32.25617         0.067385      0.000000      0.184624
     -4.49987      2.37830     30.92114         0.062473      0.000000      0.186118
     -3.30999      0.00000     33.59119         0.066709      0.000000      0.188462
     -7.54188      0.00000     45.60638         0.828899      0.000000     -1.776537
    -12.30141      0.00000     34.92621         0.067484      0.000000      0.189747
     -9.70090      2.37830     33.59119         0.068498      0.000000      0.186998
     -8.51102      0.00000     36.26123         0.066703      0.000000      0.184504
     -5.91050      2.37830     34.92621         0.067805      0.000000      0.185468
     -4.72062      0.00000     37.59625         0.072148      0.000000      0.183764
     -2.12011      2.37830     36.26123         0.068955      0.000000      0.189397
    -10.89078      0.00000     30.92114         0.073709      0.000000      0.188256
     -4.94136      2.37830     44.27136         0.414332      0.000000     -0.250099
 -----------------------------------------------------------------------------------
    total drift:                               16.663376      0.000000      5.881737


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -716.30850156 eV

  energy  without entropy=     -716.30850156  energy(sigma->0) =     -716.30850156
 


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


    POTLOK:  cpu time      0.3728: real time      0.3756


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


 writing wavefunctions
     LOOP+:  cpu time   2524.0154: real time   2547.8678
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.569759;  360.000000 electrons
         Band energy:-0.440752E+04;  BLOECHL correction:   -0.002220

 total amount of memory used by VASP MPI-rank0   543237. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     107080. kBytes
   fftplans  :      51623. kBytes
   grid      :      90402. kBytes
   one-center:         43. kBytes
   wavefun   :     264089. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2614.308
                            User time (sec):     2519.467
                          System time (sec):       94.841
                         Elapsed time (sec):     2643.619
  
                   Maximum memory used (kb):      808192.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       339366
                          Major page faults:          115
                 Voluntary context switches:         1941
