 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  17:36:28
 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  0.665-  52 1.09  73 1.16
   2  0.000  0.333  0.624-  66 1.09  79 1.16
   3  0.000  0.667  0.401-  72 1.09  87 1.16
   4  0.500  0.833  0.441-  70 1.09  95 1.16
   5  0.000  0.000  0.421-  67 1.09  89 1.16
   6  0.500  0.167  0.462-  56 1.09  96 1.16
   7  0.000  0.333  0.563-  38 1.09 103 1.16
   8  0.000  0.333  0.441-  61 1.09  91 1.16
   9  0.500  0.500  0.482-  60 1.09  98 1.16
  10  0.500  0.167  0.644-  65 1.09  75 1.16
  11  0.000  0.000  0.604-  64 1.09  82 1.16
  12  0.500  0.500  0.665-  68 1.09  78 1.16
  13  0.000  0.667  0.462-  58 1.09  93 1.16
  14  0.000  0.000  0.482-  39 1.09 107 1.16
  15  0.500  0.167  0.523-  40 1.09 102 1.16
  16  0.000  0.333  0.502-  47 1.09  97 1.16
  17  0.500  0.500  0.543-  48 1.09 104 1.16
  18  0.500  0.833  0.624-  44 1.09  80 1.16
  19  0.000  0.667  0.584-  45 1.09 105 1.16
  20  0.000  0.667  0.523-  54 1.09  99 1.16
  21  0.500  0.833  0.563-  53 1.09 106 1.16
  22  0.000  0.000  0.543-  43 1.09 101 1.16
  23  0.500  0.167  0.584-  42 1.09  94 1.16
  24  0.500  0.833  0.502-  57 1.09  81 1.16
  25  0.500  0.500  0.421-  63 1.09  92 1.16
  26  0.500  0.500  0.604-  41 1.09  74 1.16
  27  0.000  0.333  0.685-  46 1.09  77 1.16
  28  0.000  0.333  0.381-  55 1.09  85 1.16
  29  0.000  0.667  0.644-  50 1.09  76 1.16
  30  0.000  0.667  0.705-  59 1.09 100 1.16
  31  0.500  0.833  0.381-  62 1.09  88 1.16
  32  0.500  0.500  0.360-  49 1.09  86 1.16
  33  0.000  0.000  0.360-  71 1.09  83 1.16
  34  0.500  0.167  0.401-  69 1.09  90 1.16
  35  0.500  0.833  0.685-  51 1.09 108 1.16
  36  0.500  0.167  0.340-  37 1.09  84 1.16
  37  0.500  0.167  0.356-  36 1.09
  38  0.000  0.333  0.579-   7 1.09
  39  0.000  0.000  0.498-  14 1.09
  40  0.500  0.167  0.538-  15 1.09
  41  0.500  0.500  0.619-  26 1.09
  42  0.500  0.167  0.599-  23 1.09
  43  0.000  0.000  0.559-  22 1.09
  44  0.500  0.833  0.640-  18 1.09
  45  0.000  0.667  0.599-  19 1.09
  46  0.000  0.333  0.701-  27 1.09
  47  0.000  0.333  0.518-  16 1.09
  48  0.500  0.500  0.559-  17 1.09
  49  0.500  0.500  0.376-  32 1.09
  50  0.000  0.667  0.660-  29 1.09
  51  0.500  0.833  0.701-  35 1.09
  52  0.000  0.000  0.680-   1 1.09
  53  0.500  0.833  0.579-  21 1.09
  54  0.000  0.667  0.538-  20 1.09
  55  0.000  0.333  0.396-  28 1.09
  56  0.500  0.167  0.477-   6 1.09
  57  0.500  0.833  0.518-  24 1.09
  58  0.000  0.667  0.477-  13 1.09
  59  0.000  0.667  0.721-  30 1.09
  60  0.500  0.500  0.498-   9 1.09
  61  0.000  0.333  0.457-   8 1.09
  62  0.500  0.833  0.396-  31 1.09
  63  0.500  0.500  0.437-  25 1.09
  64  0.000  0.000  0.619-  11 1.09
  65  0.500  0.167  0.660-  10 1.09
  66  0.000  0.333  0.640-   2 1.09
  67  0.000  0.000  0.437-   5 1.09
  68  0.500  0.500  0.680-  12 1.09
  69  0.500  0.167  0.416-  34 1.09
  70  0.500  0.833  0.457-   4 1.09
  71  0.000  0.000  0.376-  33 1.09
  72  0.000  0.667  0.416-   3 1.09
  73  0.000  0.000  0.648-   1 1.16
  74  0.500  0.500  0.587-  26 1.16
  75  0.500  0.167  0.628-  10 1.16
  76  0.000  0.667  0.628-  29 1.16
  77  0.000  0.333  0.668-  27 1.16
  78  0.500  0.500  0.648-  12 1.16
  79  0.000  0.333  0.607-   2 1.16
  80  0.500  0.833  0.607-  18 1.16
  81  0.500  0.833  0.486-  24 1.16
  82  0.000  0.000  0.587-  11 1.16
  83  0.000  0.000  0.344-  33 1.16
  84  0.500  0.167  0.323-  36 1.16
  85  0.000  0.333  0.364-  28 1.16
  86  0.500  0.500  0.344-  32 1.16
  87  0.000  0.667  0.384-   3 1.16
  88  0.500  0.833  0.364-  31 1.16
  89  0.000  0.000  0.404-   5 1.16
  90  0.500  0.167  0.384-  34 1.16
  91  0.000  0.333  0.425-   8 1.16
  92  0.500  0.500  0.404-  25 1.16
  93  0.000  0.667  0.445-  13 1.16
  94  0.500  0.167  0.567-  23 1.16
  95  0.500  0.833  0.425-   4 1.16
  96  0.500  0.167  0.445-   6 1.16
  97  0.000  0.333  0.486-  16 1.16
  98  0.500  0.500  0.465-   9 1.16
  99  0.000  0.667  0.506-  20 1.16
 100  0.000  0.667  0.689-  30 1.16
 101  0.000  0.000  0.526-  22 1.16
 102  0.500  0.167  0.506-  15 1.16
 103  0.000  0.333  0.547-   7 1.16
 104  0.500  0.500  0.526-  17 1.16
 105  0.000  0.667  0.567-  19 1.16
 106  0.500  0.833  0.547-  21 1.16
 107  0.000  0.000  0.465-  14 1.16
 108  0.500  0.833  0.668-  35 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    14.8881828884
 B/A-ratio  =     0.2699207883
 C/A-ratio  =     4.5008401974
 COS(beta)  =    -0.0745578590
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  14.8881828884,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -4.9960723308,  66.8228242276)


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 :    3998.0162

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-19.884255219 66.822824228     0.000000000  0.000000000  0.014964947

  length of vectors
     4.018630062 14.888182888 69.718530129     0.248841019  0.070078000  0.014964947

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.664730306
     0.000000000  0.333333333  0.624126820
     0.000000000  0.666666667  0.400807648
     0.500000000  0.833333333  0.441411134
     0.000000000  0.000000000  0.421109391
     0.500000000  0.166666667  0.461712877
     0.000000000  0.333333333  0.563221591
     0.000000000  0.333333333  0.441411134
     0.500000000  0.500000000  0.482014620
     0.500000000  0.166666667  0.644428563
     0.000000000  0.000000000  0.603825077
     0.500000000  0.500000000  0.664730306
     0.000000000  0.666666667  0.461712877
     0.000000000  0.000000000  0.482014620
     0.500000000  0.166666667  0.522618105
     0.000000000  0.333333333  0.502316363
     0.500000000  0.500000000  0.542919848
     0.500000000  0.833333333  0.624126820
     0.000000000  0.666666667  0.583523334
     0.000000000  0.666666667  0.522618105
     0.500000000  0.833333333  0.563221591
     0.000000000  0.000000000  0.542919848
     0.500000000  0.166666667  0.583523334
     0.500000000  0.833333333  0.502316363
     0.500000000  0.500000000  0.421109391
     0.500000000  0.500000000  0.603825077
     0.000000000  0.333333333  0.685032049
     0.000000000  0.333333333  0.380505905
     0.000000000  0.666666667  0.644428563
     0.000000000  0.666666667  0.705333792
     0.500000000  0.833333333  0.380505905
     0.500000000  0.500000000  0.360204162
     0.000000000  0.000000000  0.360204162
     0.500000000  0.166666667  0.400807648
     0.500000000  0.833333333  0.685032049
     0.500000000  0.166666667  0.339902419
     0.500000000  0.166666667  0.355571437
     0.000000000  0.333333333  0.578890609
     0.000000000  0.000000000  0.497683637
     0.500000000  0.166666667  0.538287123
     0.500000000  0.500000000  0.619494095
     0.500000000  0.166666667  0.599192352
     0.000000000  0.000000000  0.558588866
     0.500000000  0.833333333  0.639795838
     0.000000000  0.666666667  0.599192352
     0.000000000  0.333333333  0.700701067
     0.000000000  0.333333333  0.517985380
     0.500000000  0.500000000  0.558588866
     0.500000000  0.500000000  0.375873180
     0.000000000  0.666666667  0.660097581
     0.500000000  0.833333333  0.700701067
     0.000000000  0.000000000  0.680399324
     0.500000000  0.833333333  0.578890609
     0.000000000  0.666666667  0.538287123
     0.000000000  0.333333333  0.396174923
     0.500000000  0.166666667  0.477381895
     0.500000000  0.833333333  0.517985380
     0.000000000  0.666666667  0.477381895
     0.000000000  0.666666667  0.721002810
     0.500000000  0.500000000  0.497683637
     0.000000000  0.333333333  0.457080152
     0.500000000  0.833333333  0.396174923
     0.500000000  0.500000000  0.436778409
     0.000000000  0.000000000  0.619494095
     0.500000000  0.166666667  0.660097581
     0.000000000  0.333333333  0.639795838
     0.000000000  0.000000000  0.436778409
     0.500000000  0.500000000  0.680399324
     0.500000000  0.166666667  0.416476666
     0.500000000  0.833333333  0.457080152
     0.000000000  0.000000000  0.375873180
     0.000000000  0.666666667  0.416476666
     0.000000000  0.000000000  0.648093083
     0.500000000  0.500000000  0.587187854
     0.500000000  0.166666667  0.627791340
     0.000000000  0.666666667  0.627791340
     0.000000000  0.333333333  0.668394826
     0.500000000  0.500000000  0.648093083
     0.000000000  0.333333333  0.607489597
     0.500000000  0.833333333  0.607489597
     0.500000000  0.833333333  0.485679139
     0.000000000  0.000000000  0.587187854
     0.000000000  0.000000000  0.343566939
     0.500000000  0.166666667  0.323265196
     0.000000000  0.333333333  0.363868682
     0.500000000  0.500000000  0.343566939
     0.000000000  0.666666667  0.384170425
     0.500000000  0.833333333  0.363868682
     0.000000000  0.000000000  0.404472168
     0.500000000  0.166666667  0.384170425
     0.000000000  0.333333333  0.424773911
     0.500000000  0.500000000  0.404472168
     0.000000000  0.666666667  0.445075654
     0.500000000  0.166666667  0.566886111
     0.500000000  0.833333333  0.424773911
     0.500000000  0.166666667  0.445075654
     0.000000000  0.333333333  0.485679139
     0.500000000  0.500000000  0.465377396
     0.000000000  0.666666667  0.505980882
     0.000000000  0.666666667  0.688696569
     0.000000000  0.000000000  0.526282625
     0.500000000  0.166666667  0.505980882
     0.000000000  0.333333333  0.546584368
     0.500000000  0.500000000  0.526282625
     0.000000000  0.666666667  0.566886111
     0.500000000  0.833333333  0.546584368
     0.000000000  0.000000000  0.465377396
     0.500000000  0.833333333  0.668394826

  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)
     0.049768204  0.000000000 -0.000000000     0.200000000  0.000000000  0.000000000
    -0.000000000  0.013433473  0.003997356     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.014964947     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.014015600  0.014964947

  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
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.013433  0.003997      2.000000
  0.049768  0.013433  0.003997      4.000000
  0.099536  0.013433  0.003997      4.000000
  0.000000  0.026867  0.007995      2.000000
  0.049768  0.026867  0.007995      4.000000
  0.099536  0.026867  0.007995      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    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=  12867
   dimension x,y,z NGX =    40 NGY =  150 NGZ =  686
   dimension x,y,z NGXF=    80 NGYF=  300 NGZF= 1372
   support grid    NGXF=    80 NGYF=  300 NGZF= 1372
   ions per type =              36  36  36
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.75, 16.36 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.50, 32.72 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 36.42170.54*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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.               =      37.02       249.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.733771  1.386627  7.325656  0.538421
  Thomas-Fermi vector in A             =   1.826562
 
 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 :     3998.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-19.884255219 66.822824228     0.000000000  0.000000000  0.014964947

  length of vectors
     4.018630062 14.888182888 69.718530129     0.248841019  0.070078000  0.014964947


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01343347  0.00399736       0.080
   0.04976820  0.01343347  0.00399736       0.160
   0.09953641  0.01343347  0.00399736       0.160
   0.00000000  0.02686695  0.00799471       0.080
   0.04976820  0.02686695  0.00799471       0.160
   0.09953641  0.02686695  0.00799471       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.66473031
   0.00000000  0.33333333  0.62412682
   0.00000000  0.66666667  0.40080765
   0.50000000  0.83333333  0.44141113
   0.00000000  0.00000000  0.42110939
   0.50000000  0.16666667  0.46171288
   0.00000000  0.33333333  0.56322159
   0.00000000  0.33333333  0.44141113
   0.50000000  0.50000000  0.48201462
   0.50000000  0.16666667  0.64442856
   0.00000000  0.00000000  0.60382508
   0.50000000  0.50000000  0.66473031
   0.00000000  0.66666667  0.46171288
   0.00000000  0.00000000  0.48201462
   0.50000000  0.16666667  0.52261811
   0.00000000  0.33333333  0.50231636
   0.50000000  0.50000000  0.54291985
   0.50000000  0.83333333  0.62412682
   0.00000000  0.66666667  0.58352333
   0.00000000  0.66666667  0.52261811
   0.50000000  0.83333333  0.56322159
   0.00000000  0.00000000  0.54291985
   0.50000000  0.16666667  0.58352333
   0.50000000  0.83333333  0.50231636
   0.50000000  0.50000000  0.42110939
   0.50000000  0.50000000  0.60382508
   0.00000000  0.33333333  0.68503205
   0.00000000  0.33333333  0.38050590
   0.00000000  0.66666667  0.64442856
   0.00000000  0.66666667  0.70533379
   0.50000000  0.83333333  0.38050590
   0.50000000  0.50000000  0.36020416
   0.00000000  0.00000000  0.36020416
   0.50000000  0.16666667  0.40080765
   0.50000000  0.83333333  0.68503205
   0.50000000  0.16666667  0.33990242
   0.50000000  0.16666667  0.35557144
   0.00000000  0.33333333  0.57889061
   0.00000000  0.00000000  0.49768364
   0.50000000  0.16666667  0.53828712
   0.50000000  0.50000000  0.61949410
   0.50000000  0.16666667  0.59919235
   0.00000000  0.00000000  0.55858887
   0.50000000  0.83333333  0.63979584
   0.00000000  0.66666667  0.59919235
   0.00000000  0.33333333  0.70070107
   0.00000000  0.33333333  0.51798538
   0.50000000  0.50000000  0.55858887
   0.50000000  0.50000000  0.37587318
   0.00000000  0.66666667  0.66009758
   0.50000000  0.83333333  0.70070107
   0.00000000  0.00000000  0.68039932
   0.50000000  0.83333333  0.57889061
   0.00000000  0.66666667  0.53828712
   0.00000000  0.33333333  0.39617492
   0.50000000  0.16666667  0.47738189
   0.50000000  0.83333333  0.51798538
   0.00000000  0.66666667  0.47738189
   0.00000000  0.66666667  0.72100281
   0.50000000  0.50000000  0.49768364
   0.00000000  0.33333333  0.45708015
   0.50000000  0.83333333  0.39617492
   0.50000000  0.50000000  0.43677841
   0.00000000  0.00000000  0.61949410
   0.50000000  0.16666667  0.66009758
   0.00000000  0.33333333  0.63979584
   0.00000000  0.00000000  0.43677841
   0.50000000  0.50000000  0.68039932
   0.50000000  0.16666667  0.41647667
   0.50000000  0.83333333  0.45708015
   0.00000000  0.00000000  0.37587318
   0.00000000  0.66666667  0.41647667
   0.00000000  0.00000000  0.64809308
   0.50000000  0.50000000  0.58718785
   0.50000000  0.16666667  0.62779134
   0.00000000  0.66666667  0.62779134
   0.00000000  0.33333333  0.66839483
   0.50000000  0.50000000  0.64809308
   0.00000000  0.33333333  0.60748960
   0.50000000  0.83333333  0.60748960
   0.50000000  0.83333333  0.48567914
   0.00000000  0.00000000  0.58718785
   0.00000000  0.00000000  0.34356694
   0.50000000  0.16666667  0.32326520
   0.00000000  0.33333333  0.36386868
   0.50000000  0.50000000  0.34356694
   0.00000000  0.66666667  0.38417042
   0.50000000  0.83333333  0.36386868
   0.00000000  0.00000000  0.40447217
   0.50000000  0.16666667  0.38417042
   0.00000000  0.33333333  0.42477391
   0.50000000  0.50000000  0.40447217
   0.00000000  0.66666667  0.44507565
   0.50000000  0.16666667  0.56688611
   0.50000000  0.83333333  0.42477391
   0.50000000  0.16666667  0.44507565
   0.00000000  0.33333333  0.48567914
   0.50000000  0.50000000  0.46537740
   0.00000000  0.66666667  0.50598088
   0.00000000  0.66666667  0.68869657
   0.00000000  0.00000000  0.52628263
   0.50000000  0.16666667  0.50598088
   0.00000000  0.33333333  0.54658437
   0.50000000  0.50000000  0.52628263
   0.00000000  0.66666667  0.56688611
   0.50000000  0.83333333  0.54658437
   0.00000000  0.00000000  0.46537740
   0.50000000  0.83333333  0.66839483
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-13.21766706 44.41915640
   0.00000000 -7.44756935 41.70591680
   0.00000000  1.95569370 26.78309900
   2.00931503  3.62968743 29.49633860
   0.00000000 -8.37344660 28.13971880
   2.00931503 -6.69945286 30.85295840
   0.00000000 -6.23651424 37.63605740
   0.00000000 -3.81440401 29.49633860
   2.00931503 -2.14041027 32.20957820
   2.00931503-10.33261821 43.06253660
   0.00000000-12.00661194 40.34929700
   2.00931503 -5.77357561 44.41915640
   0.00000000  0.74463858 30.85295840
   0.00000000 -9.58450172 32.20957820
   2.00931503 -7.91050798 34.92281780
   0.00000000 -5.02545912 33.56619800
   2.00931503 -3.35146539 36.27943760
   2.00931503 -0.00347791 41.70591680
   0.00000000 -1.67747165 38.99267720
   0.00000000 -0.46641653 34.92281780
   2.00931503  1.20757721 37.63605740
   0.00000000-10.79555683 36.27943760
   2.00931503 -9.12156309 38.99267720
   2.00931503  2.41863232 33.56619800
   2.00931503 -0.92935516 28.13971880
   2.00931503 -4.56252050 40.34929700
   0.00000000 -8.65862447 45.77577620
   0.00000000 -2.60334890 25.42647920
   0.00000000 -2.88852676 43.06253660
   0.00000000 -4.09958187 47.13239600
   2.00931503  4.84074255 25.42647920
   2.00931503  0.28169996 24.06985940
   0.00000000 -7.16239149 24.06985940
   2.00931503 -5.48839775 26.78309900
   2.00931503 -1.21453302 45.77577620
   2.00931503 -4.27734263 22.71323960
   2.00931503 -4.58890938 23.76028763
   0.00000000 -6.54808099 38.68310543
   0.00000000 -9.89606847 33.25662623
   2.00931503 -8.22207473 35.96986583
   2.00931503 -4.87408725 41.39634503
   2.00931503 -9.43312984 40.03972523
   0.00000000-11.10712358 37.32648563
   2.00931503 -0.31504466 42.75296483
   0.00000000 -1.98903840 40.03972523
   0.00000000 -8.97019122 46.82282423
   0.00000000 -5.33702587 34.61324603
   2.00931503 -3.66303214 37.32648563
   2.00931503 -0.02986679 25.11690743
   0.00000000 -3.20009351 44.10958463
   2.00931503 -1.52609977 46.82282423
   0.00000000-13.52923381 45.46620443
   2.00931503  0.89601046 38.68310543
   0.00000000 -0.77798328 35.96986583
   0.00000000 -2.91491565 26.47352723
   2.00931503 -7.01101961 31.90000643
   2.00931503  2.10706557 34.61324603
   0.00000000  0.43307183 31.90000643
   0.00000000 -4.41114863 48.17944403
   2.00931503 -2.45197702 33.25662623
   0.00000000 -4.12597076 30.54338663
   2.00931503  4.52917580 26.47352723
   2.00931503 -1.24092191 29.18676683
   0.00000000-12.31817869 41.39634503
   2.00931503-10.64418496 44.10958463
   0.00000000 -7.75913610 42.75296483
   0.00000000 -8.68501335 29.18676683
   2.00931503 -6.08514236 45.46620443
   2.00931503 -5.79996450 27.83014703
   2.00931503  3.31812068 30.54338663
   0.00000000 -7.47395824 25.11690743
   0.00000000  1.64412695 27.83014703
   0.00000000-12.88684827 43.30741017
   2.00931503 -4.23170171 39.23755077
   2.00931503-10.00179941 41.95079037
   0.00000000 -2.55770797 41.95079037
   0.00000000 -8.32780568 44.66402997
   2.00931503 -5.44275682 43.30741017
   0.00000000 -7.11675056 40.59417057
   2.00931503  0.32734088 40.59417057
   2.00931503  2.74945111 32.45445177
   0.00000000-11.67579315 39.23755077
   0.00000000 -6.83157270 22.95811317
   2.00931503 -3.94652384 21.60149337
   0.00000000 -2.27253011 24.31473297
   2.00931503  0.61251875 22.95811317
   0.00000000  2.28651249 25.67135277
   2.00931503  5.17156134 24.31473297
   0.00000000 -8.04262781 27.02797257
   2.00931503 -5.15757896 25.67135277
   0.00000000 -3.48358522 28.38459237
   2.00931503 -0.59853637 27.02797257
   0.00000000  1.07545737 29.74121217
   2.00931503 -8.79074430 37.88093097
   2.00931503  3.96050622 28.38459237
   2.00931503 -6.36863407 29.74121217
   0.00000000 -4.69464033 32.45445177
   2.00931503 -1.80959148 31.09783197
   0.00000000 -0.13559774 33.81107157
   0.00000000 -3.76876308 46.02064977
   0.00000000-10.46473804 35.16769137
   2.00931503 -7.57968919 33.81107157
   0.00000000 -5.90569545 36.52431117
   2.00931503 -3.02064660 35.16769137
   0.00000000 -1.34665286 37.88093097
   2.00931503  1.53839600 36.52431117
   0.00000000 -9.25368293 31.09783197
   2.00931503 -0.88371423 44.66402997
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  245065
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  245008
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  245226
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  244989
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  244982
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  245298
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  244971
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  244980
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  245326

 maximum and minimum number of plane-waves per node :     30718    30528

 maximum number of plane-waves:    245326
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   36   IZMAX=  170
   IXMIN=  -10   IYMIN=  -36   IZMIN= -170


 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   552394. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     105988. kBytes
   fftplans  :      55254. kBytes
   grid      :      99705. kBytes
   one-center:         43. kBytes
   wavefun   :     261404. kBytes
 
     INWAV:  cpu time     29.4317: real time     29.6341
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 73   NGZ =341
  (NGX  = 80   NGY  =300   NGZ  =***)
  gives a total of 472967 points

 initial charge density was supplied:
 number of electron     360.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           652 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.112
 Maximum number of real-space cells 9x 3x 1
 Maximum number of reciprocal cells 1x 3x10

    FEWALD:  cpu time      0.0088: real time      0.0088


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




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


    POTLOK:  cpu time      0.4280: real time      0.4319
    SETDIJ:  cpu time      0.0055: real time      0.0069
     EDDAV:  cpu time     41.5015: real time     41.9855
 BZINTS: Fermi energy:   -4.600192;  360.000000 electrons
         Band energy:-0.441700E+04;  BLOECHL correction:   -0.003075
       DOS:  cpu time      0.0357: real time      0.0361
    CHARGE:  cpu time      1.5124: real time      1.5256
    MIXING:  cpu time      0.0194: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time     43.5025: real time     44.0059

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.7095266E+03  (-0.2121314E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5536617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860301     -2.891118 electrons x Angstroem
 Tr[quadrupol]     -7697.076827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222663 eV
 added-field ion interaction         54.368224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12747E+00    rms(broyden)= 0.12747E+00
  rms(prec ) = 0.17047E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.46855477
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.30777680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51172769
  PAW double counting   =     32396.59518393   -32471.25426831
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.00480630
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.52657087 eV

  energy without entropy =     -709.52657087  energy(sigma->0) =     -709.52657087


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




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


    POTLOK:  cpu time      0.4091: real time      0.4120
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time     49.5961: real time     50.1718
 BZINTS: Fermi energy:   -4.284057;  360.000000 electrons
         Band energy:-0.441511E+04;  BLOECHL correction:   -0.011330
       DOS:  cpu time      0.0344: real time      0.0346
    CHARGE:  cpu time      1.5089: real time      1.5211
    MIXING:  cpu time      0.0190: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time     51.5777: real time     52.1688

 eigenvalue-minimisations  :  6248
 total energy-change (2. order) :-0.3071244E+01  (-0.2940912E+01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.3335162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900565     -3.026428 electrons x Angstroem
 Tr[quadrupol]     -7697.565741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243993 eV
 added-field ion interaction         56.912777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22913E+01    rms(broyden)= 0.22913E+01
  rms(prec ) = 0.26590E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0406
  0.0406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       200.99177759
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440779.11579095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.85061649
  PAW double counting   =     32417.74005204   -32492.42419308
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4415.10509094
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -712.59781469 eV

  energy without entropy =     -712.59781469  energy(sigma->0) =     -712.59781469


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




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


    POTLOK:  cpu time      0.4160: real time      0.4186
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     45.7320: real time     46.2582
 BZINTS: Fermi energy:   -4.457692;  360.000000 electrons
         Band energy:-0.441452E+04;  BLOECHL correction:   -0.001598
       DOS:  cpu time      0.0396: real time      0.0399
    CHARGE:  cpu time      1.5041: real time      1.5160
    MIXING:  cpu time      0.0188: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time     47.7150: real time     48.2563

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) : 0.2542996E+01  (-0.1773940E+01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.3961805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877424     -2.948663 electrons x Angstroem
 Tr[quadrupol]     -7697.338873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231615 eV
 added-field ion interaction         55.450382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86518E+00    rms(broyden)= 0.86517E+00
  rms(prec ) = 0.10618E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0568
  0.0568  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.54176077
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440775.51414765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.64357213
  PAW double counting   =     32406.43377624   -32481.10739983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4414.51719465
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -710.05481883 eV

  energy without entropy =     -710.05481883  energy(sigma->0) =     -710.05481883


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




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


    POTLOK:  cpu time      0.4181: real time      0.4210
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     48.1866: real time     48.6127
 BZINTS: Fermi energy:   -4.571740;  360.000000 electrons
         Band energy:-0.441545E+04;  BLOECHL correction:   -0.010433
       DOS:  cpu time      0.0358: real time      0.0362
    CHARGE:  cpu time      1.5211: real time      1.5333
    MIXING:  cpu time      0.0189: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time     50.1880: real time     50.6298

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.5114419E+00  (-0.3272027E+00)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5148925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866096     -2.910594 electrons x Angstroem
 Tr[quadrupol]     -7697.215845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225673 eV
 added-field ion interaction         54.734483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35272E+00    rms(broyden)= 0.35270E+00
  rms(prec ) = 0.37397E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0916
  0.1437  0.0792  0.0519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.83180375
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440773.27349170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.54926609
  PAW double counting   =     32400.40457633   -32475.07007668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4415.45026889
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.54337695 eV

  energy without entropy =     -709.54337695  energy(sigma->0) =     -709.54337695


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




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


    POTLOK:  cpu time      0.4185: real time      0.4211
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     42.6661: real time     43.0399
 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:   -4.568289;  359.996345 electrons
         Band energy:-0.441607E+04;  BLOECHL correction:   -0.001434
       DOS:  cpu time      0.0256: real time      0.0258
    CHARGE:  cpu time      1.5018: real time      1.5145
    MIXING:  cpu time      0.0210: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     44.6393: real time     45.0288

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4055893E-01  (-0.3682325E-01)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5409611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864578     -2.905493 electrons x Angstroem
 Tr[quadrupol]     -7697.151464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224883 eV
 added-field ion interaction         54.638548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11663E+00    rms(broyden)= 0.11662E+00
  rms(prec ) = 0.14238E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1747
  0.4540  0.1039  0.0900  0.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.73665980
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.49269732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53942110
  PAW double counting   =     32399.23744461   -32473.90036694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.08809342
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.50281802 eV

  energy without entropy =     -709.50281802  energy(sigma->0) =     -709.50281802


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




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


    POTLOK:  cpu time      0.4191: real time      0.4216
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     38.1794: real time     38.5173
 BZINTS: Fermi energy:   -4.578358;  360.000000 electrons
         Band energy:-0.441624E+04;  BLOECHL correction:   -0.005745
       DOS:  cpu time      0.0354: real time      0.0356
    CHARGE:  cpu time      1.5032: real time      1.5154
    MIXING:  cpu time      0.0262: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     40.1706: real time     40.5236

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) :-0.1860671E-02  (-0.5305932E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5318997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866001     -2.910275 electrons x Angstroem
 Tr[quadrupol]     -7697.177698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225624 eV
 added-field ion interaction         54.728480 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13747E+00    rms(broyden)= 0.13747E+00
  rms(prec ) = 0.14579E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1683
  0.5055  0.0512  0.1009  0.1009  0.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.82585072
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.42754790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52767459
  PAW double counting   =     32398.91057645   -32473.57094461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.23510210
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.50467869 eV

  energy without entropy =     -709.50467869  energy(sigma->0) =     -709.50467869


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




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


    POTLOK:  cpu time      0.4156: real time      0.4192
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     40.0849: real time     40.4459
 BZINTS: Fermi energy:   -4.579363;  360.000000 electrons
         Band energy:-0.441630E+04;  BLOECHL correction:   -0.004370
       DOS:  cpu time      0.0364: real time      0.0366
    CHARGE:  cpu time      1.5062: real time      1.5183
    MIXING:  cpu time      0.0196: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     42.0691: real time     42.4461

 eigenvalue-minimisations  :  4712
 total energy-change (2. order) : 0.7616564E-02  (-0.3572096E-02)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5316369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866364     -2.911493 electrons x Angstroem
 Tr[quadrupol]     -7697.173473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225813 eV
 added-field ion interaction         54.751388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73486E-01    rms(broyden)= 0.73486E-01
  rms(prec ) = 0.78986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1626
  0.3515  0.2553  0.1440  0.0510  0.0868  0.0868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.84856921
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.37857196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52783594
  PAW double counting   =     32398.84103860   -32473.50109511
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.29965295
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49706212 eV

  energy without entropy =     -709.49706212  energy(sigma->0) =     -709.49706212


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




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


    POTLOK:  cpu time      0.4173: real time      0.4202
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     40.0395: real time     40.4056
 BZINTS: Fermi energy:   -4.578198;  360.000000 electrons
         Band energy:-0.441623E+04;  BLOECHL correction:   -0.003970
       DOS:  cpu time      0.0356: real time      0.0358
    CHARGE:  cpu time      1.5201: real time      1.5320
    MIXING:  cpu time      0.0199: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     42.0389: real time     42.4203

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) : 0.9291357E-03  (-0.1094851E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5315633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866628     -2.912381 electrons x Angstroem
 Tr[quadrupol]     -7697.177904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225951 eV
 added-field ion interaction         54.768090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68196E-01    rms(broyden)= 0.68196E-01
  rms(prec ) = 0.74075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2730
  0.5525  0.5525  0.4656  0.0510  0.1180  0.0856  0.0856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.86513345
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.46600801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53035609
  PAW double counting   =     32398.90206725   -32473.56215782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.23033809
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49613299 eV

  energy without entropy =     -709.49613299  energy(sigma->0) =     -709.49613299


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




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


    POTLOK:  cpu time      0.4156: real time      0.4188
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     43.2359: real time     43.6116
 BZINTS: Fermi energy:   -4.575118;  360.000000 electrons
         Band energy:-0.441616E+04;  BLOECHL correction:   -0.005093
       DOS:  cpu time      0.0365: real time      0.0367
    CHARGE:  cpu time      1.5080: real time      1.5200
    MIXING:  cpu time      0.0213: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     45.2229: real time     45.6142

 eigenvalue-minimisations  :  5200
 total energy-change (2. order) :-0.4313891E-03  (-0.4220211E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5234228 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867458     -2.915170 electrons x Angstroem
 Tr[quadrupol]     -7697.188270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226384 eV
 added-field ion interaction         54.820541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82572E-01    rms(broyden)= 0.82571E-01
  rms(prec ) = 0.88432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2600
  0.5941  0.5941  0.4805  0.1196  0.0510  0.0852  0.0852  0.0699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.91715189
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.58666352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53160990
  PAW double counting   =     32399.11894106   -32473.77842261
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.16399526
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49656438 eV

  energy without entropy =     -709.49656438  energy(sigma->0) =     -709.49656438


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




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


    POTLOK:  cpu time      0.4188: real time      0.4215
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     40.3697: real time     40.7570
 BZINTS: Fermi energy:   -4.573493;  360.000000 electrons
         Band energy:-0.441612E+04;  BLOECHL correction:   -0.004182
       DOS:  cpu time      0.0380: real time      0.0382
    CHARGE:  cpu time      1.5089: real time      1.5211
    MIXING:  cpu time      0.0195: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time     42.3588: real time     42.7617

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.1452685E-02  (-0.7844901E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5229374 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867680     -2.915918 electrons x Angstroem
 Tr[quadrupol]     -7697.190999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226500 eV
 added-field ion interaction         54.834592 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57297E-01    rms(broyden)= 0.57297E-01
  rms(prec ) = 0.64150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3298
  0.6189  0.6189  0.5758  0.5758  0.2387  0.0510  0.1173  0.0859  0.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.93108699
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.64560292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.53236525
  PAW double counting   =     32399.19236857   -32473.85176259
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.11838114
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49511169 eV

  energy without entropy =     -709.49511169  energy(sigma->0) =     -709.49511169


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




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


    POTLOK:  cpu time      0.4157: real time      0.4184
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     39.4759: real time     39.8175
 BZINTS: Fermi energy:   -4.574790;  360.000000 electrons
         Band energy:-0.441626E+04;  BLOECHL correction:   -0.004973
       DOS:  cpu time      0.0344: real time      0.0346
    CHARGE:  cpu time      1.5059: real time      1.5175
    MIXING:  cpu time      0.0208: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time     41.4593: real time     41.8156

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) :-0.1019652E-02  (-0.1206063E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5233447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867722     -2.916058 electrons x Angstroem
 Tr[quadrupol]     -7697.187313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226521 eV
 added-field ion interaction         54.837230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89161E-01    rms(broyden)= 0.89161E-01
  rms(prec ) = 0.94887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4084
  0.9049  0.9049  0.6093  0.6093  0.5397  0.1763  0.0510  0.1170  0.0859  0.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.93370249
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.50701136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52712109
  PAW double counting   =     32398.65017079   -32473.30875161
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.25617690
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49613134 eV

  energy without entropy =     -709.49613134  energy(sigma->0) =     -709.49613134


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




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


    POTLOK:  cpu time      0.4121: real time      0.4158
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     38.8160: real time     39.1728
 BZINTS: Fermi energy:   -4.574505;  360.000000 electrons
         Band energy:-0.441634E+04;  BLOECHL correction:   -0.004771
       DOS:  cpu time      0.0342: real time      0.0344
    CHARGE:  cpu time      1.5060: real time      1.5193
    MIXING:  cpu time      0.0206: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     40.7962: real time     41.1707

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1719144E-03  (-0.1030481E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5272592 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867855     -2.916505 electrons x Angstroem
 Tr[quadrupol]     -7697.184252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226591 eV
 added-field ion interaction         54.845644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95640E-01    rms(broyden)= 0.95640E-01
  rms(prec ) = 0.99360E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4462
  1.0880  1.0880  0.6556  0.6556  0.5163  0.3762  0.1881  0.0510  0.1170  0.0859
  0.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.94204693
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.42628244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52328717
  PAW double counting   =     32398.16872817   -32472.82649919
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.34205422
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49595943 eV

  energy without entropy =     -709.49595943  energy(sigma->0) =     -709.49595943


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




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


    POTLOK:  cpu time      0.4158: real time      0.4187
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     41.8178: real time     42.2318
 BZINTS: Fermi energy:   -4.573511;  360.000000 electrons
         Band energy:-0.441633E+04;  BLOECHL correction:   -0.004048
       DOS:  cpu time      0.0371: real time      0.0373
    CHARGE:  cpu time      1.5129: real time      1.5256
    MIXING:  cpu time      0.0204: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time     43.8098: real time     44.2398

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1188924E-02  (-0.4465915E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5209016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868608     -2.919035 electrons x Angstroem
 Tr[quadrupol]     -7697.191638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226984 eV
 added-field ion interaction         54.893221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90518E-01    rms(broyden)= 0.90518E-01
  rms(prec ) = 0.96816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4140
  1.1023  1.1023  0.6412  0.6412  0.5010  0.3899  0.1895  0.1170  0.0510  0.0859
  0.0859  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.98923147
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.48642645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52231809
  PAW double counting   =     32398.03521793   -32472.69206140
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.32786429
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49477051 eV

  energy without entropy =     -709.49477051  energy(sigma->0) =     -709.49477051


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




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


    POTLOK:  cpu time      0.4103: real time      0.4130
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time     38.3480: real time     38.7137
 BZINTS: Fermi energy:   -4.574224;  360.000000 electrons
         Band energy:-0.441637E+04;  BLOECHL correction:   -0.003969
       DOS:  cpu time      0.0347: real time      0.0349
    CHARGE:  cpu time      1.5180: real time      1.5305
    MIXING:  cpu time      0.0210: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     40.3395: real time     40.7208

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.7043147E-03  (-0.5339959E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5238582 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868498     -2.918667 electrons x Angstroem
 Tr[quadrupol]     -7697.190372

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226927 eV
 added-field ion interaction         54.886299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71004E-01    rms(broyden)= 0.71004E-01
  rms(prec ) = 0.74532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4801
  1.2614  1.2614  0.8990  0.6104  0.6104  0.4080  0.3331  0.3331  0.1839  0.0510
  0.1170  0.0859  0.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.98236665
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.43310281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52024982
  PAW double counting   =     32397.89101510   -32472.54756555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.37184355
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49406619 eV

  energy without entropy =     -709.49406619  energy(sigma->0) =     -709.49406619


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




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


    POTLOK:  cpu time      0.4087: real time      0.4115
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time     42.4668: real time     42.8542
 BZINTS: Fermi energy:   -4.572362;  360.000000 electrons
         Band energy:-0.441633E+04;  BLOECHL correction:   -0.002243
       DOS:  cpu time      0.0374: real time      0.0376
    CHARGE:  cpu time      1.5029: real time      1.5147
    MIXING:  cpu time      0.0229: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time     44.4492: real time     44.8517

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1687287E-02  (-0.2710472E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5163273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868978     -2.920280 electrons x Angstroem
 Tr[quadrupol]     -7697.196214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227178 eV
 added-field ion interaction         54.916631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50577E-01    rms(broyden)= 0.50576E-01
  rms(prec ) = 0.65676E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4784
  1.2652  1.2652  0.7949  0.6772  0.6772  0.4610  0.4610  0.3873  0.0510  0.0859
  0.0859  0.1170  0.1880  0.1801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.01244779
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.50301255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52097415
  PAW double counting   =     32397.88838638   -32472.54442566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.33156317
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49237891 eV

  energy without entropy =     -709.49237891  energy(sigma->0) =     -709.49237891


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




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


    POTLOK:  cpu time      0.4119: real time      0.4151
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     35.3953: real time     35.7054
 BZINTS: Fermi energy:   -4.573479;  360.000000 electrons
         Band energy:-0.441645E+04;  BLOECHL correction:   -0.002262
       DOS:  cpu time      0.0368: real time      0.0370
    CHARGE:  cpu time      1.5081: real time      1.5200
    MIXING:  cpu time      0.0218: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     37.3826: real time     37.7082

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.5054788E-03  (-0.2962450E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5202674 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868747     -2.919503 electrons x Angstroem
 Tr[quadrupol]     -7697.191153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227057 eV
 added-field ion interaction         54.902026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39242E-01    rms(broyden)= 0.39242E-01
  rms(prec ) = 0.48905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5356
  1.5186  1.5186  0.7495  0.7495  0.6746  0.6298  0.6298  0.4782  0.2807  0.2807
  0.1836  0.0510  0.0859  0.0859  0.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.99796327
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.36891549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51815074
  PAW double counting   =     32397.60632834   -32472.26197324
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.44824121
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49187343 eV

  energy without entropy =     -709.49187343  energy(sigma->0) =     -709.49187343


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




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


    POTLOK:  cpu time      0.4081: real time      0.4119
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     39.4381: real time     39.8161
 BZINTS: Fermi energy:   -4.573793;  360.000000 electrons
         Band energy:-0.441640E+04;  BLOECHL correction:   -0.002725
       DOS:  cpu time      0.0376: real time      0.0378
    CHARGE:  cpu time      1.5028: real time      1.5146
    MIXING:  cpu time      0.0230: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     41.4166: real time     41.8108

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) :-0.1819829E-03  (-0.2744871E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5220316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868785     -2.919628 electrons x Angstroem
 Tr[quadrupol]     -7697.195299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227077 eV
 added-field ion interaction         54.904377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36253E-01    rms(broyden)= 0.36253E-01
  rms(prec ) = 0.42769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5763
  1.7882  1.7882  0.7533  0.7533  0.7609  0.7609  0.5077  0.5077  0.4919  0.2927
  0.2927  0.0510  0.1836  0.0859  0.0859  0.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.00029498
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.42534956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.52050215
  PAW double counting   =     32397.39545963   -32472.05122470
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.39655206
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49205541 eV

  energy without entropy =     -709.49205541  energy(sigma->0) =     -709.49205541


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




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


    POTLOK:  cpu time      0.4086: real time      0.4114
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     39.4336: real time     39.7828
 BZINTS: Fermi energy:   -4.574415;  360.000000 electrons
         Band energy:-0.441650E+04;  BLOECHL correction:   -0.001505
       DOS:  cpu time      0.0377: real time      0.0380
    CHARGE:  cpu time      1.5008: real time      1.5130
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     41.4109: real time     41.7755

 eigenvalue-minimisations  :  4648
 total energy-change (2. order) : 0.1281228E-02  (-0.3051082E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5224987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869083     -2.920630 electrons x Angstroem
 Tr[quadrupol]     -7697.195074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227232 eV
 added-field ion interaction         54.923211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30227E-01    rms(broyden)= 0.30226E-01
  rms(prec ) = 0.34373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5883
  1.9562  1.9562  0.7269  0.7269  0.8016  0.8016  0.5963  0.4733  0.4733  0.4077
  0.2784  0.2784  0.0510  0.0859  0.0859  0.1170  0.1836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.01897308
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.33238134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51685236
  PAW double counting   =     32396.75882866   -32471.41337761
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.50448349
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49077418 eV

  energy without entropy =     -709.49077418  energy(sigma->0) =     -709.49077418


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




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


    POTLOK:  cpu time      0.4093: real time      0.4120
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     36.0092: real time     36.3415
 BZINTS: Fermi energy:   -4.575158;  360.000000 electrons
         Band energy:-0.441651E+04;  BLOECHL correction:   -0.002423
       DOS:  cpu time      0.0371: real time      0.0377
    CHARGE:  cpu time      1.4931: real time      1.5044
    MIXING:  cpu time      0.0266: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     37.9818: real time     38.3289

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) :-0.7338586E-03  (-0.1765550E-03)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5289350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868921     -2.920087 electrons x Angstroem
 Tr[quadrupol]     -7697.195313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227148 eV
 added-field ion interaction         54.913005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19428E-01    rms(broyden)= 0.19428E-01
  rms(prec ) = 0.22080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5906
  2.0557  2.0557  0.8672  0.8672  0.7276  0.7276  0.5142  0.5142  0.4968  0.4968
  0.2855  0.2855  0.0510  0.1170  0.0859  0.0859  0.1836  0.2125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.00885135
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.31388786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51703448
  PAW double counting   =     32396.77292927   -32471.42753994
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.51370949
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49150804 eV

  energy without entropy =     -709.49150804  energy(sigma->0) =     -709.49150804


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




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


    POTLOK:  cpu time      0.4083: real time      0.4180
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     34.3717: real time     34.6697
 BZINTS: Fermi energy:   -4.574922;  360.000000 electrons
         Band energy:-0.441653E+04;  BLOECHL correction:   -0.002356
       DOS:  cpu time      0.0379: real time      0.0381
    CHARGE:  cpu time      1.4962: real time      1.5082
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     36.3423: real time     36.6625

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.7790967E-04  (-0.8635762E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5283335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869018     -2.920413 electrons x Angstroem
 Tr[quadrupol]     -7697.195771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227199 eV
 added-field ion interaction         54.919126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24325E-01    rms(broyden)= 0.24325E-01
  rms(prec ) = 0.26020E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5781
  2.0768  2.0768  0.8571  0.8571  0.7301  0.7301  0.4859  0.4859  0.5182  0.5182
  0.0510  0.0859  0.0859  0.1170  0.3033  0.3033  0.1836  0.2588  0.2588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.01492216
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.30411502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51638157
  PAW double counting   =     32396.73484028   -32471.38928374
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.52898953
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49143013 eV

  energy without entropy =     -709.49143013  energy(sigma->0) =     -709.49143013


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




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


    POTLOK:  cpu time      0.4102: real time      0.4129
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     35.8820: real time     36.1984
 BZINTS: Fermi energy:   -4.575145;  360.000000 electrons
         Band energy:-0.441656E+04;  BLOECHL correction:   -0.002200
       DOS:  cpu time      0.0370: real time      0.0372
    CHARGE:  cpu time      1.5084: real time      1.5214
    MIXING:  cpu time      0.0265: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     37.8709: real time     38.2035

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) : 0.1736684E-03  (-0.2786596E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5250092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869055     -2.920538 electrons x Angstroem
 Tr[quadrupol]     -7697.194696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227218 eV
 added-field ion interaction         54.921481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20319E-01    rms(broyden)= 0.20319E-01
  rms(prec ) = 0.21589E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6421
  2.3905  2.3905  1.0225  1.0225  0.7336  0.7336  0.5941  0.5941  0.5778  0.4818
  0.4818  0.4473  0.0510  0.0859  0.0859  0.1170  0.1836  0.2721  0.2721  0.3043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.01725709
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.27217797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51556131
  PAW double counting   =     32396.64661605   -32471.30090273
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.56242436
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49125646 eV

  energy without entropy =     -709.49125646  energy(sigma->0) =     -709.49125646


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




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


    POTLOK:  cpu time      0.4100: real time      0.4129
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     38.5809: real time     38.9218
 BZINTS: Fermi energy:   -4.576007;  360.000000 electrons
         Band energy:-0.441670E+04;  BLOECHL correction:   -0.001686
       DOS:  cpu time      0.0380: real time      0.0382
    CHARGE:  cpu time      1.5083: real time      1.5200
    MIXING:  cpu time      0.0224: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     40.5671: real time     40.9233

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.3262968E-03  (-0.2509753E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5207282 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869405     -2.921715 electrons x Angstroem
 Tr[quadrupol]     -7697.195624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227401 eV
 added-field ion interaction         54.943616 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46395E-01    rms(broyden)= 0.46395E-01
  rms(prec ) = 0.53353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  2.6384  2.6384  1.0213  1.0213  0.7348  0.7348  0.6987  0.6987  0.6408  0.4360
  0.4360  0.4203  0.4203  0.0510  0.0859  0.0859  0.1170  0.1836  0.3196  0.2717
  0.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.03920949
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.15595127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51280654
  PAW double counting   =     32396.27078787   -32470.92407985
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.69851711
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49093017 eV

  energy without entropy =     -709.49093017  energy(sigma->0) =     -709.49093017


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




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


    POTLOK:  cpu time      0.4144: real time      0.4171
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     38.5715: real time     38.9270
 BZINTS: Fermi energy:   -4.576773;  360.000000 electrons
         Band energy:-0.441677E+04;  BLOECHL correction:   -0.002199
       DOS:  cpu time      0.0378: real time      0.0380
    CHARGE:  cpu time      1.4892: real time      1.5017
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     40.5403: real time     40.9115

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) :-0.2387727E-03  (-0.9067321E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5245128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869321     -2.921430 electrons x Angstroem
 Tr[quadrupol]     -7697.192344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227357 eV
 added-field ion interaction         54.938248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26925E-01    rms(broyden)= 0.26925E-01
  rms(prec ) = 0.28993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  2.8553  2.8553  1.0459  1.0459  0.7344  0.7344  0.8042  0.8042  0.5728  0.5728
  0.4600  0.4600  0.4367  0.4367  0.0510  0.0859  0.0859  0.1170  0.1836  0.2745
  0.2745  0.2919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.03388585
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440772.07442498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.51144710
  PAW double counting   =     32396.12346675   -32470.77654141
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.77381640
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49116894 eV

  energy without entropy =     -709.49116894  energy(sigma->0) =     -709.49116894


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




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


    POTLOK:  cpu time      0.4051: real time      0.4080
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     37.6227: real time     37.9645
 BZINTS: Fermi energy:   -4.577798;  360.000000 electrons
         Band energy:-0.441688E+04;  BLOECHL correction:   -0.002336
       DOS:  cpu time      0.0368: real time      0.0370
    CHARGE:  cpu time      1.5005: real time      1.5121
    MIXING:  cpu time      0.0228: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time     39.5947: real time     39.9516

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) :-0.8458126E-04  (-0.8395662E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5290593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869316     -2.921415 electrons x Angstroem
 Tr[quadrupol]     -7697.188690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227355 eV
 added-field ion interaction         54.937981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20697E-01    rms(broyden)= 0.20697E-01
  rms(prec ) = 0.23353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  2.9810  2.9810  1.1568  1.1568  0.7298  0.7298  0.7718  0.7718  0.6276  0.6276
  0.5772  0.4628  0.4628  0.4163  0.4163  0.0510  0.0859  0.0859  0.1170  0.1836
  0.2727  0.2727  0.3072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.03362105
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.96652271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50977969
  PAW double counting   =     32395.97574608   -32470.62854602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.88014576
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49125352 eV

  energy without entropy =     -709.49125352  energy(sigma->0) =     -709.49125352


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




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


    POTLOK:  cpu time      0.4102: real time      0.4127
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     38.1296: real time     38.4700
 BZINTS: Fermi energy:   -4.578049;  360.000000 electrons
         Band energy:-0.441696E+04;  BLOECHL correction:   -0.002476
       DOS:  cpu time      0.0362: real time      0.0364
    CHARGE:  cpu time      1.4965: real time      1.5077
    MIXING:  cpu time      0.0226: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     40.1023: real time     40.4568

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.8850277E-04  (-0.3915132E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5249179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869422     -2.921772 electrons x Angstroem
 Tr[quadrupol]     -7697.185300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227410 eV
 added-field ion interaction         54.944681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13669E-01    rms(broyden)= 0.13669E-01
  rms(prec ) = 0.15473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  3.0152  3.0152  1.2388  1.2388  0.7295  0.7295  0.8729  0.8729  0.7897  0.6302
  0.6302  0.4526  0.4526  0.4898  0.0510  0.0859  0.0859  0.1170  0.3908  0.3908
  0.1836  0.2732  0.2732  0.2974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04026530
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.89200327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50897867
  PAW double counting   =     32395.93537465   -32470.58808224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.96068929
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49134202 eV

  energy without entropy =     -709.49134202  energy(sigma->0) =     -709.49134202


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




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


    POTLOK:  cpu time      0.4125: real time      0.4155
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     33.2871: real time     33.5802
 BZINTS: Fermi energy:   -4.578377;  360.000000 electrons
         Band energy:-0.441702E+04;  BLOECHL correction:   -0.002513
       DOS:  cpu time      0.0338: real time      0.0340
    CHARGE:  cpu time      1.5087: real time      1.5209
    MIXING:  cpu time      0.0240: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time     35.2713: real time     35.5801

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.1787051E-04  (-0.1585428E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5248077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869438     -2.921826 electrons x Angstroem
 Tr[quadrupol]     -7697.182494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227418 eV
 added-field ion interaction         54.945701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13134E-01    rms(broyden)= 0.13134E-01
  rms(prec ) = 0.15333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  3.1737  3.1737  1.4320  1.4320  0.9181  0.9181  0.7302  0.7302  0.9444  0.6254
  0.6254  0.4705  0.4705  0.5380  0.5380  0.4096  0.4096  0.0510  0.0859  0.0859
  0.1170  0.1836  0.2731  0.2731  0.3016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04127718
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.83578774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50869967
  PAW double counting   =     32395.93376377   -32470.58645093
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.01767600
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49135989 eV

  energy without entropy =     -709.49135989  energy(sigma->0) =     -709.49135989


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




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


    POTLOK:  cpu time      0.4070: real time      0.4097
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     36.2571: real time     36.5951
 BZINTS: Fermi energy:   -4.578813;  360.000000 electrons
         Band energy:-0.441710E+04;  BLOECHL correction:   -0.002548
       DOS:  cpu time      0.0372: real time      0.0374
    CHARGE:  cpu time      1.4948: real time      1.5069
    MIXING:  cpu time      0.0244: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time     38.2293: real time     38.5825

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) :-0.9273062E-05  (-0.4782995E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5288877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869439     -2.921828 electrons x Angstroem
 Tr[quadrupol]     -7697.177578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227419 eV
 added-field ion interaction         54.945735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12230E-01    rms(broyden)= 0.12230E-01
  rms(prec ) = 0.15676E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  3.4113  3.4113  1.6737  1.6737  1.0779  0.9592  0.9592  0.7307  0.7307  0.6816
  0.6816  0.5857  0.5857  0.4605  0.4605  0.5371  0.3995  0.3995  0.0510  0.0859
  0.0859  0.1170  0.1836  0.2731  0.2731  0.3004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04131073
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.75169853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50838133
  PAW double counting   =     32395.97114261   -32470.62381163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.10150783
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49136917 eV

  energy without entropy =     -709.49136917  energy(sigma->0) =     -709.49136917


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




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


    POTLOK:  cpu time      0.4107: real time      0.4161
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     36.5718: real time     36.9279
 BZINTS: Fermi energy:   -4.579153;  360.000000 electrons
         Band energy:-0.441722E+04;  BLOECHL correction:   -0.002513
       DOS:  cpu time      0.0367: real time      0.0369
    CHARGE:  cpu time      1.5249: real time      1.5375
    MIXING:  cpu time      0.0238: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time     38.5734: real time     38.9480

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.4613207E-04  (-0.8195550E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5250506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869548     -2.922193 electrons x Angstroem
 Tr[quadrupol]     -7697.171522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227476 eV
 added-field ion interaction         54.952609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71254E-02    rms(broyden)= 0.71251E-02
  rms(prec ) = 0.88067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  4.3350  2.5433  1.9447  1.9447  1.0897  0.9557  0.9557  0.7307  0.7307  0.6802
  0.6802  0.6390  0.6390  0.4581  0.4581  0.5137  0.5137  0.0510  0.0859  0.0859
  0.1170  0.3946  0.3946  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04812734
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.63883026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50759150
  PAW double counting   =     32395.98156732   -32470.63408819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.22059715
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49141530 eV

  energy without entropy =     -709.49141530  energy(sigma->0) =     -709.49141530


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




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


    POTLOK:  cpu time      0.4120: real time      0.4157
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     36.2271: real time     36.5507
 BZINTS: Fermi energy:   -4.579623;  360.000000 electrons
         Band energy:-0.441732E+04;  BLOECHL correction:   -0.002498
       DOS:  cpu time      0.0366: real time      0.0368
    CHARGE:  cpu time      1.4888: real time      1.5004
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     38.1942: real time     38.5335

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.5284935E-04  (-0.1089092E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5255472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869555     -2.922219 electrons x Angstroem
 Tr[quadrupol]     -7697.166034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227480 eV
 added-field ion interaction         54.953086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51598E-02    rms(broyden)= 0.51598E-02
  rms(prec ) = 0.60358E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8514
  5.3093  2.5167  2.0398  2.0398  0.9548  0.9548  0.7308  0.7308  0.9299  0.8583
  0.8583  0.6290  0.6290  0.4569  0.4569  0.5259  0.5259  0.5203  0.0510  0.0859
  0.0859  0.1170  0.4016  0.4016  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04860056
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.53620464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50705848
  PAW double counting   =     32395.98047310   -32470.63288151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.32322259
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49136245 eV

  energy without entropy =     -709.49136245  energy(sigma->0) =     -709.49136245


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




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


    POTLOK:  cpu time      0.4096: real time      0.4124
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.1929: real time     33.4915
 BZINTS: Fermi energy:   -4.579918;  360.000000 electrons
         Band energy:-0.441743E+04;  BLOECHL correction:   -0.002458
       DOS:  cpu time      0.0369: real time      0.0371
    CHARGE:  cpu time      1.5029: real time      1.5146
    MIXING:  cpu time      0.0241: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     35.1712: real time     35.4847

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) : 0.3880775E-04  (-0.1447297E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5256524 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869583     -2.922311 electrons x Angstroem
 Tr[quadrupol]     -7697.159991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227494 eV
 added-field ion interaction         54.954829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33146E-02    rms(broyden)= 0.33145E-02
  rms(prec ) = 0.41679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8729
  5.3767  2.4109  2.0490  2.0490  1.3166  1.1025  1.1025  0.9164  0.9164  0.7309
  0.7309  0.6413  0.6413  0.5889  0.5889  0.4574  0.4574  0.5352  0.5352  0.0510
  0.0859  0.0859  0.1170  0.3985  0.3985  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05032973
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.43226416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50667503
  PAW double counting   =     32396.01998471   -32470.67231113
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.42855197
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49132364 eV

  energy without entropy =     -709.49132364  energy(sigma->0) =     -709.49132364


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




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


    POTLOK:  cpu time      0.4097: real time      0.4129
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     32.2959: real time     32.5776
 BZINTS: Fermi energy:   -4.580178;  360.000000 electrons
         Band energy:-0.441752E+04;  BLOECHL correction:   -0.002420
       DOS:  cpu time      0.0369: real time      0.0370
    CHARGE:  cpu time      1.5036: real time      1.5152
    MIXING:  cpu time      0.0261: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     34.2775: real time     34.5743

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.3595534E-04  (-0.4676009E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5258984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869599     -2.922365 electrons x Angstroem
 Tr[quadrupol]     -7697.154093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227502 eV
 added-field ion interaction         54.955840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17534E-02    rms(broyden)= 0.17534E-02
  rms(prec ) = 0.21816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9415
  6.1676  3.2646  2.1838  2.1838  1.3713  1.3713  0.9223  0.9223  0.7308  0.7308
  0.8063  0.8063  0.7512  0.6386  0.6386  0.4572  0.4572  0.5780  0.5780  0.5173
  0.0510  0.0859  0.0859  0.1170  0.3988  0.3988  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05133179
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.33810743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50640882
  PAW double counting   =     32396.05583865   -32470.70809209
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.52348159
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49128768 eV

  energy without entropy =     -709.49128768  energy(sigma->0) =     -709.49128768


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




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


    POTLOK:  cpu time      0.4153: real time      0.4181
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     31.2067: real time     31.4859
 BZINTS: Fermi energy:   -4.580687;  360.000000 electrons
         Band energy:-0.441768E+04;  BLOECHL correction:   -0.002399
       DOS:  cpu time      0.0366: real time      0.0368
    CHARGE:  cpu time      1.5015: real time      1.5136
    MIXING:  cpu time      0.0294: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time     33.1927: real time     33.4872

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.2457178E-05  (-0.2019016E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5300064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869606     -2.922388 electrons x Angstroem
 Tr[quadrupol]     -7697.143556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227506 eV
 added-field ion interaction         54.956273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18039E-01    rms(broyden)= 0.18038E-01
  rms(prec ) = 0.23920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9311
  6.0113  3.2117  2.1460  2.1460  1.4992  1.4992  0.7308  0.7308  0.8929  0.8929
  0.9134  0.9134  0.6308  0.6308  0.7186  0.4575  0.4575  0.6376  0.5227  0.5227
  0.5310  0.0510  0.0859  0.0859  0.1170  0.3987  0.3987  0.1836  0.2731  0.2731
  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05176168
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.17744642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50603640
  PAW double counting   =     32396.08633925   -32470.73854059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.68425462
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49129014 eV

  energy without entropy =     -709.49129014  energy(sigma->0) =     -709.49129014


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




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


    POTLOK:  cpu time      0.4110: real time      0.4138
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     31.9110: real time     32.2262
 BZINTS: Fermi energy:   -4.580612;  360.000000 electrons
         Band energy:-0.441772E+04;  BLOECHL correction:   -0.002391
       DOS:  cpu time      0.0367: real time      0.0370
    CHARGE:  cpu time      1.4906: real time      1.5109
    MIXING:  cpu time      0.0251: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time     33.8788: real time     34.2176

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1696852E-04  (-0.3534333E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869640     -2.922502 electrons x Angstroem
 Tr[quadrupol]     -7697.141177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227524 eV
 added-field ion interaction         54.958408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22642E-02    rms(broyden)= 0.22635E-02
  rms(prec ) = 0.23949E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9451
  6.5191  3.2166  2.1274  2.1274  1.5790  1.5790  0.7308  0.7308  0.9913  0.9913
  0.8843  0.8843  0.6438  0.6438  0.7320  0.4576  0.4576  0.6109  0.6109  0.5217
  0.5217  0.5155  0.0510  0.0859  0.0859  0.1170  0.3988  0.3988  0.1836  0.2731
  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05387900
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.14839369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50593904
  PAW double counting   =     32396.08121126   -32470.73341208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.71534479
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49130711 eV

  energy without entropy =     -709.49130711  energy(sigma->0) =     -709.49130711


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




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


    POTLOK:  cpu time      0.4115: real time      0.4144
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     29.2155: real time     29.4892
 BZINTS: Fermi energy:   -4.580847;  360.000000 electrons
         Band energy:-0.441781E+04;  BLOECHL correction:   -0.002398
       DOS:  cpu time      0.0360: real time      0.0362
    CHARGE:  cpu time      1.4974: real time      1.5097
    MIXING:  cpu time      0.0255: real time      0.0258
    --------------------------------------------
      LOOP:  cpu time     31.1914: real time     31.4810

 eigenvalue-minimisations  :  3028
 total energy-change (2. order) : 0.8825853E-05  (-0.3610869E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869637     -2.922493 electrons x Angstroem
 Tr[quadrupol]     -7697.134911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227522 eV
 added-field ion interaction         54.958239 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99298E-03    rms(broyden)= 0.99290E-03
  rms(prec ) = 0.12621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9624
  6.3720  2.9778  2.3363  2.1299  2.1299  1.2256  1.2256  1.0687  1.0687  0.7308
  0.7308  0.8861  0.8861  0.6428  0.6428  0.7235  0.7235  0.4576  0.4576  0.5320
  0.5320  0.5765  0.5353  0.0510  0.0859  0.0859  0.1170  0.3989  0.3989  0.1836
  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05371081
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440771.05551512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50576763
  PAW double counting   =     32396.11097226   -32470.76317564
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.80787238
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49129828 eV

  energy without entropy =     -709.49129828  energy(sigma->0) =     -709.49129828


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




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


    POTLOK:  cpu time      0.4094: real time      0.4120
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     30.5111: real time     30.7981
 BZINTS: Fermi energy:   -4.580941;  360.000000 electrons
         Band energy:-0.441788E+04;  BLOECHL correction:   -0.002396
       DOS:  cpu time      0.0374: real time      0.0376
    CHARGE:  cpu time      1.5127: real time      1.5252
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     32.5040: real time     32.8066

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.9567419E-05  (-0.1740794E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5260477 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869625     -2.922451 electrons x Angstroem
 Tr[quadrupol]     -7697.129337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227516 eV
 added-field ion interaction         54.957463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12568E-02    rms(broyden)= 0.12568E-02
  rms(prec ) = 0.14405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0026
  7.1066  3.3710  2.3263  2.1520  2.1520  1.4770  1.4770  1.0356  1.0356  0.7308
  0.7308  0.8803  0.8803  0.7633  0.7633  0.6461  0.6461  0.4576  0.4576  0.6253
  0.6253  0.5331  0.5331  0.5152  0.0510  0.0859  0.0859  0.1170  0.3988  0.3988
  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05294143
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.98651857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50578275
  PAW double counting   =     32396.12992800   -32470.78216517
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.87607132
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49128872 eV

  energy without entropy =     -709.49128872  energy(sigma->0) =     -709.49128872


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




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


    POTLOK:  cpu time      0.4142: real time      0.4171
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     29.6753: real time     29.9469
 BZINTS: Fermi energy:   -4.581179;  360.000000 electrons
         Band energy:-0.441798E+04;  BLOECHL correction:   -0.002395
       DOS:  cpu time      0.0369: real time      0.0371
    CHARGE:  cpu time      1.4846: real time      1.4971
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     31.6446: real time     31.9321

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.9180978E-05  (-0.1326469E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5299318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869613     -2.922411 electrons x Angstroem
 Tr[quadrupol]     -7697.121171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227510 eV
 added-field ion interaction         54.956704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17435E-01    rms(broyden)= 0.17435E-01
  rms(prec ) = 0.23081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0196
  7.5297  3.0847  3.0847  2.1649  2.1649  1.5317  1.5317  0.7308  0.7308  0.8557
  0.8557  0.8957  0.8957  0.8608  0.8608  0.6520  0.6520  0.6695  0.6695  0.4576
  0.4576  0.5570  0.5570  0.5343  0.5343  0.0510  0.0859  0.0859  0.1170  0.3988
  0.3988  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05218896
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.88019982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50564388
  PAW double counting   =     32396.14931524   -32470.80157625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4417.98148407
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49129790 eV

  energy without entropy =     -709.49129790  energy(sigma->0) =     -709.49129790


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




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


    POTLOK:  cpu time      0.4097: real time      0.4121
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     29.5708: real time     29.8491
 BZINTS: Fermi energy:   -4.581193;  360.000000 electrons
         Band energy:-0.441803E+04;  BLOECHL correction:   -0.002392
       DOS:  cpu time      0.0361: real time      0.0364
    CHARGE:  cpu time      1.4983: real time      1.5107
    MIXING:  cpu time      0.0254: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     31.5462: real time     31.8403

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1568213E-04  (-0.2713761E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869636     -2.922490 electrons x Angstroem
 Tr[quadrupol]     -7697.116955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227522 eV
 added-field ion interaction         54.958198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13342E-02    rms(broyden)= 0.13331E-02
  rms(prec ) = 0.15715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0389
  7.5539  4.3472  2.1786  2.1786  2.2108  2.2108  1.1326  1.1326  0.7308  0.7308
  0.9582  0.9582  0.8590  0.8590  0.7919  0.7919  0.6494  0.6494  0.4576  0.4576
  0.6016  0.6016  0.5380  0.5380  0.5570  0.5570  0.0510  0.0859  0.0859  0.1170
  0.3988  0.3988  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05367005
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.82959877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50547031
  PAW double counting   =     32396.13728943   -32470.78955166
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.03340708
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131358 eV

  energy without entropy =     -709.49131358  energy(sigma->0) =     -709.49131358


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




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


    POTLOK:  cpu time      0.4084: real time      0.4108
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     29.0646: real time     29.3370
 BZINTS: Fermi energy:   -4.581442;  360.000000 electrons
         Band energy:-0.441815E+04;  BLOECHL correction:   -0.002396
       DOS:  cpu time      0.0354: real time      0.0357
    CHARGE:  cpu time      1.4973: real time      1.5102
    MIXING:  cpu time      0.0266: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     31.0395: real time     31.3277

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1385924E-04  (-0.2056798E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5260774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869620     -2.922436 electrons x Angstroem
 Tr[quadrupol]     -7697.107792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227513 eV
 added-field ion interaction         54.957170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72269E-03    rms(broyden)= 0.72263E-03
  rms(prec ) = 0.88959E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0587
  6.3062  6.3062  2.1637  2.1637  2.0750  2.0750  1.2295  1.2295  1.0817  1.0817
  0.7308  0.7308  0.8929  0.8929  0.7078  0.7078  0.7737  0.7737  0.6512  0.6512
  0.4576  0.4576  0.6784  0.5527  0.5527  0.5552  0.5246  0.0510  0.0859  0.0859
  0.1170  0.3988  0.3988  0.1836  0.3005  0.2731  0.2731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05265094
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.70938525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50530661
  PAW double counting   =     32396.15825270   -32470.81053041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.15240846
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49129972 eV

  energy without entropy =     -709.49129972  energy(sigma->0) =     -709.49129972


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




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


    POTLOK:  cpu time      0.4106: real time      0.4133
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     30.2871: real time     30.5540
 BZINTS: Fermi energy:   -4.581625;  360.000000 electrons
         Band energy:-0.441826E+04;  BLOECHL correction:   -0.002396
       DOS:  cpu time      0.0305: real time      0.0307
    CHARGE:  cpu time      1.5022: real time      1.5137
    MIXING:  cpu time      0.0273: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     32.2630: real time     32.5446

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.4846253E-05  (-0.1324263E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5299643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869595     -2.922352 electrons x Angstroem
 Tr[quadrupol]     -7697.098867

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227500 eV
 added-field ion interaction         54.955600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17515E-01    rms(broyden)= 0.17515E-01
  rms(prec ) = 0.23213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1087
  8.0540  5.7134  2.9812  2.1627  2.1627  1.8210  1.8210  1.0871  1.0871  0.7308
  0.7308  1.0325  1.0325  0.8816  0.8816  0.7254  0.7254  0.6463  0.6463  0.6367
  0.6367  0.4576  0.4576  0.6262  0.6262  0.5397  0.5397  0.5202  0.0510  0.0859
  0.0859  0.1170  0.3988  0.3988  0.1836  0.3005  0.2731  0.2731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05109425
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.60227715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50523622
  PAW double counting   =     32396.16688972   -32470.81918226
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.25787951
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49130457 eV

  energy without entropy =     -709.49130457  energy(sigma->0) =     -709.49130457


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




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


    POTLOK:  cpu time      0.4102: real time      0.4131
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     29.8547: real time     30.1193
 BZINTS: Fermi energy:   -4.581677;  360.000000 electrons
         Band energy:-0.441833E+04;  BLOECHL correction:   -0.002396
       DOS:  cpu time      0.0339: real time      0.0341
    CHARGE:  cpu time      1.5132: real time      1.5266
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     31.8454: real time     32.1268

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1046591E-04  (-0.1856774E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869611     -2.922406 electrons x Angstroem
 Tr[quadrupol]     -7697.092565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227509 eV
 added-field ion interaction         54.956618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11546E-02    rms(broyden)= 0.11533E-02
  rms(prec ) = 0.14327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1161
  7.7171  6.3151  2.9179  2.1612  2.1612  2.0799  2.0799  1.1585  1.1585  0.7308
  0.7308  0.9726  0.9726  0.8748  0.8748  0.8003  0.8003  0.6434  0.6434  0.5991
  0.5991  0.4576  0.4576  0.6489  0.6489  0.5399  0.5399  0.5574  0.5203  0.0510
  0.0859  0.0859  0.1170  0.3988  0.3988  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05210377
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.52722982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50509753
  PAW double counting   =     32396.15585017   -32470.80813469
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.33381615
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131503 eV

  energy without entropy =     -709.49131503  energy(sigma->0) =     -709.49131503


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




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


    POTLOK:  cpu time      0.4116: real time      0.4142
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     29.2816: real time     29.5385
 BZINTS: Fermi energy:   -4.581931;  360.000000 electrons
         Band energy:-0.441846E+04;  BLOECHL correction:   -0.002401
       DOS:  cpu time      0.0369: real time      0.0371
    CHARGE:  cpu time      1.4974: real time      1.5089
    MIXING:  cpu time      0.0286: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     31.2611: real time     31.5326

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.8526549E-05  (-0.4102092E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5298864 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869590     -2.922334 electrons x Angstroem
 Tr[quadrupol]     -7697.082360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227498 eV
 added-field ion interaction         54.955264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17066E-01    rms(broyden)= 0.17066E-01
  rms(prec ) = 0.22605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1385
  8.3996  5.4175  4.2356  2.1624  2.1624  2.0732  2.0732  1.2118  1.2118  1.0510
  1.0510  0.7308  0.7308  0.8852  0.8852  0.8081  0.8081  0.6654  0.6654  0.6495
  0.6495  0.4576  0.4576  0.6822  0.6822  0.0510  0.0859  0.0859  0.1170  0.5559
  0.5559  0.1836  0.2731  0.2731  0.3005  0.3988  0.3988  0.5154  0.4690  0.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05076062
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.39866618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50496184
  PAW double counting   =     32396.17008912   -32470.82237806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.46088798
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49130651 eV

  energy without entropy =     -709.49130651  energy(sigma->0) =     -709.49130651


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




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


    POTLOK:  cpu time      0.4105: real time      0.4134
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     29.6111: real time     29.8688
 BZINTS: Fermi energy:   -4.581933;  360.000000 electrons
         Band energy:-0.441851E+04;  BLOECHL correction:   -0.002400
       DOS:  cpu time      0.0369: real time      0.0373
    CHARGE:  cpu time      1.5010: real time      1.5129
    MIXING:  cpu time      0.0288: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time     31.5921: real time     31.8657

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2280477E-04  (-0.2992586E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5258602 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869608     -2.922394 electrons x Angstroem
 Tr[quadrupol]     -7697.078327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227507 eV
 added-field ion interaction         54.956389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17479E-02    rms(broyden)= 0.17469E-02
  rms(prec ) = 0.22443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1419
  8.8916  4.8676  4.8676  2.1585  2.1585  2.1156  2.1156  1.1820  1.1820  1.1335
  1.1335  0.7308  0.7308  0.8914  0.8914  0.8256  0.8256  0.7032  0.7032  0.6552
  0.6552  0.4576  0.4576  0.0510  0.0859  0.0859  0.1170  0.6634  0.6634  0.1836
  0.5573  0.5573  0.2731  0.2731  0.3005  0.5168  0.3988  0.3988  0.4550  0.4515
  0.4515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05187671
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.35363125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50490155
  PAW double counting   =     32396.15931571   -32470.81160089
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.50700528
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49132931 eV

  energy without entropy =     -709.49132931  energy(sigma->0) =     -709.49132931


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




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


    POTLOK:  cpu time      1.4415: real time      1.4630
    SETDIJ:  cpu time      0.0045: real time      0.0047
     EDDAV:  cpu time     29.2468: real time     29.5638
 BZINTS: Fermi energy:   -4.582148;  360.000000 electrons
         Band energy:-0.441861E+04;  BLOECHL correction:   -0.002403
       DOS:  cpu time      0.0366: real time      0.0368
    CHARGE:  cpu time      1.5228: real time      1.5372
    MIXING:  cpu time      0.0293: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time     32.2815: real time     32.6350

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1390820E-04  (-0.8869605E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869589     -2.922332 electrons x Angstroem
 Tr[quadrupol]     -7697.070272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227497 eV
 added-field ion interaction         54.955225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12145E-02    rms(broyden)= 0.12145E-02
  rms(prec ) = 0.15474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1725
  9.3635  5.7757  4.6953  2.1596  2.1596  2.0620  2.0620  1.1492  1.1492  1.1754
  1.1754  0.7308  0.7308  0.8937  0.8937  0.9507  0.9507  0.7116  0.7116  0.6551
  0.6551  0.7125  0.7125  0.4576  0.4576  0.6619  0.6619  0.5184  0.5294  0.5294
  0.5118  0.5118  0.0510  0.0859  0.0859  0.1170  0.3988  0.3988  0.1836  0.2731
  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.05072175
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.25178961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50478828
  PAW double counting   =     32396.17173669   -32470.82402313
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.60756353
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131540 eV

  energy without entropy =     -709.49131540  energy(sigma->0) =     -709.49131540


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




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


    POTLOK:  cpu time      0.4071: real time      0.4099
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     29.4173: real time     29.7177
 BZINTS: Fermi energy:   -4.582222;  360.000000 electrons
         Band energy:-0.441867E+04;  BLOECHL correction:   -0.002403
       DOS:  cpu time      0.0362: real time      0.0364
    CHARGE:  cpu time      1.4985: real time      1.5105
    MIXING:  cpu time      0.0293: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time     31.3957: real time     31.7113

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.3374298E-05  (-0.2049749E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5260077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869570     -2.922267 electrons x Angstroem
 Tr[quadrupol]     -7697.064115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227487 eV
 added-field ion interaction         54.953987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11643E-02    rms(broyden)= 0.11643E-02
  rms(prec ) = 0.14598E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2099
 10.5410  5.2881  5.2881  2.1680  2.1680  2.2496  2.2496  1.3305  1.3305  1.0609
  1.0609  0.7308  0.7308  0.9209  0.9209  0.8606  0.8606  0.7775  0.7775  0.8647
  0.8647  0.6578  0.6578  0.4576  0.4576  0.0510  0.0859  0.0859  0.1170  0.6440
  0.6440  0.6303  0.5690  0.5690  0.5040  0.5040  0.5178  0.3988  0.3988  0.1836
  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04949450
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.18393074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50479114
  PAW double counting   =     32396.17563049   -32470.82791798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.67419359
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131203 eV

  energy without entropy =     -709.49131203  energy(sigma->0) =     -709.49131203


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




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


    POTLOK:  cpu time      0.4067: real time      0.4114
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     28.8409: real time     29.1295
 BZINTS: Fermi energy:   -4.582475;  360.000000 electrons
         Band energy:-0.441882E+04;  BLOECHL correction:   -0.002407
       DOS:  cpu time      0.0366: real time      0.0368
    CHARGE:  cpu time      1.4943: real time      1.5074
    MIXING:  cpu time      0.0308: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time     30.8168: real time     31.1240

 eigenvalue-minimisations  :  2972
 total energy-change (2. order) : 0.1325388E-05  (-0.4986008E-05)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5298621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869537     -2.922158 electrons x Angstroem
 Tr[quadrupol]     -7697.051242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227470 eV
 added-field ion interaction         54.951952 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16975E-01    rms(broyden)= 0.16975E-01
  rms(prec ) = 0.22478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2744
 12.2684  5.6302  5.6302  2.8828  2.1650  2.1650  1.9246  1.9246  1.0991  1.0991
  1.1658  1.1658  0.7308  0.7308  0.9085  0.9085  0.8702  0.8702  0.7551  0.7551
  0.6550  0.6550  0.4576  0.4576  0.7518  0.7518  0.0510  0.0859  0.0859  0.1170
  0.6045  0.6045  0.6340  0.5770  0.5770  0.5171  0.5057  0.5057  0.3988  0.3988
  0.1836  0.2731  0.2731  0.3005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04747562
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440770.03306916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50471394
  PAW double counting   =     32396.17836095   -32470.83063257
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.82297363
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131070 eV

  energy without entropy =     -709.49131070  energy(sigma->0) =     -709.49131070


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




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


    POTLOK:  cpu time      0.4108: real time      0.4136
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     30.5742: real time     30.8718
 BZINTS: Fermi energy:   -4.582539;  360.000000 electrons
         Band energy:-0.441891E+04;  BLOECHL correction:   -0.002405
       DOS:  cpu time      0.0357: real time      0.0360
    CHARGE:  cpu time      1.4904: real time      1.5033
    MIXING:  cpu time      0.0306: real time      0.0309
    --------------------------------------------
      LOOP:  cpu time     32.5473: real time     32.8611

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1615577E-04  (-0.2412868E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5258897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869545     -2.922186 electrons x Angstroem
 Tr[quadrupol]     -7697.044068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227474 eV
 added-field ion interaction         54.952463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15606E-02    rms(broyden)= 0.15597E-02
  rms(prec ) = 0.20146E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2256
 11.3634  4.7948  2.4303  2.4303  2.1361  2.1361  1.8293  1.8293  0.9721  0.9721
  1.1818  1.1818  1.0294  1.0294  0.8860  0.8860  1.0035  1.0035  0.0257  0.0257
  0.0172  0.0745  0.4558  0.4558  0.6203  0.6203  0.7355  0.7355  0.2846  0.2846
  0.6645  0.6645  0.7700  0.5935  0.5935  0.6455  0.6171  0.4747  0.2858  0.2858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04798329
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.95084624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50465503
  PAW double counting   =     32396.17147415   -32470.82373797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4418.90566927
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49132686 eV

  energy without entropy =     -709.49132686  energy(sigma->0) =     -709.49132686


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




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


    POTLOK:  cpu time      0.4087: real time      0.4116
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     30.1713: real time     30.4702
 BZINTS: Fermi energy:   -4.582861;  360.000000 electrons
         Band energy:-0.441906E+04;  BLOECHL correction:   -0.002403
       DOS:  cpu time      0.0366: real time      0.0368
    CHARGE:  cpu time      1.4985: real time      1.5139
    MIXING:  cpu time      0.0287: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     32.1504: real time     32.4681

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.1870596E-04  (-0.1188535E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5260336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869525     -2.922117 electrons x Angstroem
 Tr[quadrupol]     -7697.031704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227464 eV
 added-field ion interaction         54.951169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79520E-03    rms(broyden)= 0.79516E-03
  rms(prec ) = 0.10479E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2251
 11.4446  4.8146  2.4767  2.4767  2.1376  2.1376  1.8782  1.8782  1.0598  1.0598
  1.2108  1.2108  1.0057  1.0057  0.9223  0.9223  0.9502  0.9502  0.7423  0.7423
  0.0305  0.0305  0.0089  0.0628  0.4830  0.4830  0.6556  0.6556  0.2773  0.2773
  0.2882  0.2882  0.7977  0.6551  0.6551  0.6498  0.6498  0.4719  0.5881  0.5964
  0.5964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04669917
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.79442227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50446054
  PAW double counting   =     32396.18294550   -32470.83518228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.06062298
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49130815 eV

  energy without entropy =     -709.49130815  energy(sigma->0) =     -709.49130815


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




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


    POTLOK:  cpu time      0.4154: real time      0.4192
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     30.1448: real time     30.4434
 BZINTS: Fermi energy:   -4.582983;  360.000000 electrons
         Band energy:-0.441914E+04;  BLOECHL correction:   -0.002404
       DOS:  cpu time      0.0363: real time      0.0364
    CHARGE:  cpu time      1.4860: real time      1.4987
    MIXING:  cpu time      0.0286: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time     32.1176: real time     32.4332

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4979956E-05  (-0.4378846E-06)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5297354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869506     -2.922052 electrons x Angstroem
 Tr[quadrupol]     -7697.024734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227454 eV
 added-field ion interaction         54.949956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16469E-01    rms(broyden)= 0.16469E-01
  rms(prec ) = 0.21796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2626
 11.7315  5.4909  2.6087  2.6087  2.1436  2.1436  2.1918  1.0952  1.0952  1.6825
  1.1449  1.1449  1.1329  1.1329  0.9481  0.9481  1.0374  1.0374  0.0039  0.0519
  0.0519  0.0482  0.4643  0.4643  0.7380  0.7380  0.6119  0.6119  0.2995  0.2995
  0.2963  0.3259  0.8369  0.8369  0.7438  0.7438  0.6658  0.6658  0.5767  0.5767
  0.4650  0.5944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04549640
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.71357688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50444374
  PAW double counting   =     32396.18558223   -32470.83781643
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.14024638
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49130317 eV

  energy without entropy =     -709.49130317  energy(sigma->0) =     -709.49130317


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




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


    POTLOK:  cpu time      0.4128: real time      0.4178
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     28.3342: real time     28.6106
 BZINTS: Fermi energy:   -4.582951;  360.000000 electrons
         Band energy:-0.441916E+04;  BLOECHL correction:   -0.002400
       DOS:  cpu time      0.0339: real time      0.0341
    CHARGE:  cpu time      1.4956: real time      1.5088
    MIXING:  cpu time      0.0305: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time     30.3115: real time     30.6066

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2386997E-04  (-0.3038961E-04)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5258443 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869524     -2.922114 electrons x Angstroem
 Tr[quadrupol]     -7697.022577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227463 eV
 added-field ion interaction         54.951121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17189E-02    rms(broyden)= 0.17181E-02
  rms(prec ) = 0.22415E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2619
 11.8053  5.7040  2.6507  2.6507  2.1465  2.1465  2.1006  1.0771  1.0771  1.5890
  1.3923  1.3923  1.1284  1.1284  0.9540  0.9540  1.0744  1.0744  0.0179  0.0179
  0.0204  0.0747  0.4581  0.4581  0.7586  0.7586  0.2683  0.2683  0.6221  0.6221
  0.8097  0.8097  0.8543  0.2591  0.2913  0.6920  0.6920  0.4737  0.6055  0.6055
  0.6027  0.5883  0.5883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04665180
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.69081343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50441805
  PAW double counting   =     32396.17768474   -32470.82991704
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.16416531
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49132704 eV

  energy without entropy =     -709.49132704  energy(sigma->0) =     -709.49132704


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




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


    POTLOK:  cpu time      0.4136: real time      0.4174
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     29.0691: real time     29.3491
 BZINTS: Fermi energy:   -4.583145;  360.000000 electrons
         Band energy:-0.441927E+04;  BLOECHL correction:   -0.002404
       DOS:  cpu time      0.0381: real time      0.0383
    CHARGE:  cpu time      1.4893: real time      1.5042
    MIXING:  cpu time      0.0302: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time     31.0464: real time     31.3455

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.1320289E-04  (-0.5817554E-07)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259464 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869502     -2.922038 electrons x Angstroem
 Tr[quadrupol]     -7697.013703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227452 eV
 added-field ion interaction         54.949691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12996E-02    rms(broyden)= 0.12995E-02
  rms(prec ) = 0.17009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2926
 11.8773  6.2134  2.5583  2.5583  2.1436  2.1436  2.2311  2.2311  1.1450  1.1450
  1.4142  1.4142  1.1414  1.1414  1.0480  1.0480  1.0557  1.0557  0.0028  0.0290
  0.0757  0.0757  0.8565  0.8565  0.4726  0.4726  0.2898  0.2898  0.2923  0.6286
  0.6286  0.7098  0.7098  0.8384  0.8384  0.3632  0.7085  0.7085  0.6379  0.6379
  0.4743  0.5535  0.5535  0.6039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04523411
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.58417529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50437759
  PAW double counting   =     32396.19008891   -32470.84232901
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.26932430
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131384 eV

  energy without entropy =     -709.49131384  energy(sigma->0) =     -709.49131384


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




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


    POTLOK:  cpu time      0.4156: real time      0.4187
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     28.9596: real time     29.2419
 BZINTS: Fermi energy:   -4.583179;  360.000000 electrons
         Band energy:-0.441930E+04;  BLOECHL correction:   -0.002404
       DOS:  cpu time      0.0362: real time      0.0364
    CHARGE:  cpu time      1.5023: real time      1.5157
    MIXING:  cpu time      0.0312: real time      0.0315
    --------------------------------------------
      LOOP:  cpu time     30.9497: real time     31.2491

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1369277E-05  (-0.7867852E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869497     -2.922023 electrons x Angstroem
 Tr[quadrupol]     -7697.011077

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227449 eV
 added-field ion interaction         54.949405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12890E-02    rms(broyden)= 0.12890E-02
  rms(prec ) = 0.16920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2748
 10.6332  5.5000  2.8990  2.8990  2.1751  1.4578  1.4578  1.8805  1.8805  1.6916
  1.6916  0.6089  0.6089  1.1009  1.1009  1.0365  1.0365  0.0354  0.0020  0.0254
  0.8497  0.8497  0.7742  0.7742  0.1784  0.1784  0.5547  0.5547  0.3142  0.4145
  0.4145  0.6053  0.6053  0.5307  0.5307  0.6753  0.6753  0.6273  0.6273  0.5349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04495026
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.55596524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50442847
  PAW double counting   =     32396.19128021   -32470.84352698
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.29729608
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131521 eV

  energy without entropy =     -709.49131521  energy(sigma->0) =     -709.49131521


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




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


    POTLOK:  cpu time      0.4123: real time      0.4155
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     29.9773: real time     30.4927
 BZINTS: Fermi energy:   -4.583217;  360.000000 electrons
         Band energy:-0.441932E+04;  BLOECHL correction:   -0.002407
       DOS:  cpu time      0.0377: real time      0.0379
    CHARGE:  cpu time      1.4944: real time      1.5065
    MIXING:  cpu time      0.0289: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time     31.9574: real time     32.4885

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.3956375E-05  (-0.8764099E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869497     -2.922022 electrons x Angstroem
 Tr[quadrupol]     -7697.008930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227449 eV
 added-field ion interaction         54.949393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13133E-02    rms(broyden)= 0.13133E-02
  rms(prec ) = 0.17351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2905
 10.7579  5.8202  2.9833  2.9833  2.1949  1.4765  1.4765  1.8357  1.8357  1.6720
  1.6720  1.3611  1.3611  0.6890  0.6890  1.0144  1.0144  0.8932  0.8932  0.0195
  0.0003  0.0247  0.7647  0.7647  0.1676  0.1676  0.6280  0.6280  0.5661  0.5661
  0.6696  0.6696  0.6732  0.6732  0.3109  0.5475  0.5475  0.4371  0.4696  0.4696
  0.5229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04493837
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.53270935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50444689
  PAW double counting   =     32396.19376320   -32470.84600931
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.32056311
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131917 eV

  energy without entropy =     -709.49131917  energy(sigma->0) =     -709.49131917


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




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


    POTLOK:  cpu time      0.4133: real time      0.4160
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     29.3914: real time     29.6477
 BZINTS: Fermi energy:   -4.583292;  360.000000 electrons
         Band energy:-0.441936E+04;  BLOECHL correction:   -0.002409
       DOS:  cpu time      0.0345: real time      0.0347
    CHARGE:  cpu time      1.4976: real time      1.5094
    MIXING:  cpu time      0.0295: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time     31.3707: real time     31.6420

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.2107990E-05  (-0.8566331E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869499     -2.922030 electrons x Angstroem
 Tr[quadrupol]     -7697.005329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227450 eV
 added-field ion interaction         54.949533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13005E-02    rms(broyden)= 0.13005E-02
  rms(prec ) = 0.17247E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3535
 10.4933  8.1061  3.0956  3.0956  2.2025  1.9970  1.9970  1.7336  1.7336  1.4058
  1.4058  1.4709  1.4709  0.6299  0.6299  0.0382  0.0023  0.0260  1.0150  1.0150
  0.9337  0.9337  0.7623  0.7623  0.1833  0.1833  0.8102  0.8102  0.3078  0.5727
  0.5727  0.4560  0.4560  0.5480  0.5480  0.7303  0.6641  0.6641  0.6520  0.6520
  0.5410  0.5410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04507720
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.49233160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50447199
  PAW double counting   =     32396.19375294   -32470.84600940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.36109656
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49132127 eV

  energy without entropy =     -709.49132127  energy(sigma->0) =     -709.49132127


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




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


    POTLOK:  cpu time      0.4146: real time      0.4173
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     29.6856: real time     29.9889
 BZINTS: Fermi energy:   -4.583393;  360.000000 electrons
         Band energy:-0.441941E+04;  BLOECHL correction:   -0.002410
       DOS:  cpu time      0.0370: real time      0.0372
    CHARGE:  cpu time      1.4894: real time      1.5010
    MIXING:  cpu time      0.0298: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time     31.6625: real time     31.9806

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1275039E-05  (-0.6323719E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869504     -2.922047 electrons x Angstroem
 Tr[quadrupol]     -7697.001146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227453 eV
 added-field ion interaction         54.949854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12072E-02    rms(broyden)= 0.12072E-02
  rms(prec ) = 0.16048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3819
 10.0618  9.2179  3.9612  2.8691  2.1983  2.0452  2.0452  1.8632  1.8632  1.3726
  1.3726  1.4822  1.4822  0.7361  0.7361  1.0255  1.0255  0.0743  0.0743  0.0010
  0.0496  0.7575  0.7575  0.9677  0.8982  0.8982  0.1787  0.7278  0.7278  0.5674
  0.5674  0.3080  0.8233  0.3592  0.4427  0.4427  0.7267  0.7267  0.6600  0.6600
  0.5426  0.5426  0.5828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04539586
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.44364790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50445565
  PAW double counting   =     32396.19676405   -32470.84902135
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.41008046
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49132000 eV

  energy without entropy =     -709.49132000  energy(sigma->0) =     -709.49132000


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




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


    POTLOK:  cpu time      0.4144: real time      0.4171
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     29.4475: real time     29.7000
 BZINTS: Fermi energy:   -4.583485;  360.000000 electrons
         Band energy:-0.441945E+04;  BLOECHL correction:   -0.002409
       DOS:  cpu time      0.0370: real time      0.0372
    CHARGE:  cpu time      1.4993: real time      1.5113
    MIXING:  cpu time      0.0298: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time     31.4325: real time     31.7002

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.2080575E-05  (-0.6098330E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5259764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869513     -2.922075 electrons x Angstroem
 Tr[quadrupol]     -7696.997389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227457 eV
 added-field ion interaction         54.950393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10941E-02    rms(broyden)= 0.10941E-02
  rms(prec ) = 0.14575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4342
 10.4851 10.4851  4.0931  2.8880  2.1982  2.0602  2.0602  1.3849  1.3849  1.7905
  1.7905  1.6560  1.6560  0.8662  0.8662  1.1627  1.1627  1.0469  1.0469  0.0005
  0.0223  0.0468  0.8928  0.8928  0.7394  0.7394  0.1985  0.1985  0.6718  0.6718
  0.2935  0.5005  0.5005  0.6453  0.6453  0.4509  0.4509  0.6959  0.6959  0.6472
  0.6472  0.6743  0.5481  0.5481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04593012
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.40028628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50445209
  PAW double counting   =     32396.19833257   -32470.85059305
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.45396753
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131792 eV

  energy without entropy =     -709.49131792  energy(sigma->0) =     -709.49131792


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




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


    POTLOK:  cpu time      0.4141: real time      0.4168
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     29.2836: real time     29.5348
 BZINTS: Fermi energy:   -4.583606;  360.000000 electrons
         Band energy:-0.441951E+04;  BLOECHL correction:   -0.002410
       DOS:  cpu time      0.0345: real time      0.0348
    CHARGE:  cpu time      1.4964: real time      1.5088
    MIXING:  cpu time      0.0306: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time     31.2630: real time     31.5299

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.2787856E-05  (-0.7832875E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5260045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869529     -2.922131 electrons x Angstroem
 Tr[quadrupol]     -7696.993019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227466 eV
 added-field ion interaction         54.951444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97535E-03    rms(broyden)= 0.97535E-03
  rms(prec ) = 0.13006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4575
  9.7217  9.7217  4.7872  2.8441  2.2046  2.1764  2.1764  1.8556  1.8556  1.3771
  1.3771  1.1895  1.1895  0.2196  0.2196  1.1697  0.0004  0.0245  0.6923  0.6923
  0.1174  0.9573  0.9573  0.2197  0.5762  0.5762  0.9854  0.3681  0.6540  0.6540
  0.7777  0.7777  0.7669  0.7140  0.7140  0.6450  0.6450  0.5579  0.5579  0.5830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04697238
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.34999457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50443405
  PAW double counting   =     32396.19982109   -32470.85207830
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.50528393
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131513 eV

  energy without entropy =     -709.49131513  energy(sigma->0) =     -709.49131513


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




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


    POTLOK:  cpu time      0.4117: real time      0.4144
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     29.3601: real time     29.6125
 BZINTS: Fermi energy:   -4.583636;  360.000000 electrons
         Band energy:-0.441951E+04;  BLOECHL correction:   -0.002409
       DOS:  cpu time      0.0368: real time      0.0370
    --------------------------------------------
      LOOP:  cpu time     29.8132: real time     30.0684

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.4288740E-06  (-0.2693507E-08)
 number of electron     360.0000004 magnetization 
 augmentation part       10.5260045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869547     -2.922190 electrons x Angstroem
 Tr[quadrupol]     -7696.993114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227475 eV
 added-field ion interaction         54.952554 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       199.04807357
  Ewald energy   TEWEN  =    427802.62424957
  -Hartree energ DENC   =   -440769.35078003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1281.50440537
  PAW double counting   =     32396.19818717   -32470.85044133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4419.50557359
  atomic energy  EATOM  =     15270.84056458
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -709.49131470 eV

  energy without entropy =     -709.49131470  energy(sigma->0) =     -709.49131470


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




 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 -63.0291       2 -61.7587       3 -56.5251       4 -57.6728       5 -57.3579
       6 -58.2529       7 -60.4492       8 -57.8226       9 -58.6574      10 -62.6857
      11 -61.4343      12 -62.7615      13 -58.1532      14 -58.6544      15 -59.5691
      16 -59.1212      17 -59.9940      18 -61.8053      19 -60.8733      20 -59.5443
      21 -60.4641      22 -60.0223      23 -60.9510      24 -59.0892      25 -57.2952
      26 -61.3005      27 -62.9292      28 -56.5456      29 -62.0629      30 -62.9162
      31 -56.3132      32 -56.3929      33 -56.4562      34 -57.0797      35 -63.1633
      36 -56.4614      37 -40.0763      38 -44.4498      39 -42.6622      40 -43.5767
      41 -45.2928      42 -44.9868      43 -44.0380      44 -45.7920      45 -44.8588
      46 -47.1576      47 -43.1209      48 -43.9924      49 -40.0969      50 -45.9625
      51 -47.3011      52 -47.1919      53 -44.4719      54 -43.5499      55 -40.5368
      56 -42.2450      57 -43.1026      58 -42.1750      59 -47.1852      60 -42.6617
      61 -41.8122      62 -40.2594      63 -41.3058      64 -45.4647      65 -46.8598
      66 -45.7241      67 -41.3396      68 -46.8211      69 -41.0231      70 -41.6995
      71 -40.2205      72 -40.6372      73 -76.5077      74 -74.8806      75 -76.1404
      76 -75.6575      77 -76.3996      78 -76.2213      79 -75.3478      80 -75.3890
      81 -72.6707      82 -75.0144      83 -70.0633      84 -70.0508      85 -70.1674
      86 -69.9671      87 -70.1343      88 -69.9096      89 -70.9436      90 -70.6628
      91 -71.4045      92 -70.8806      93 -71.7343      94 -74.5270      95 -71.2561
      96 -71.8350      97 -72.7031      98 -72.2392      99 -73.1264     100 -76.3948
     101 -73.6032     102 -73.1504     103 -74.0315     104 -73.5764     105 -74.4578
     106 -74.0463     107 -72.2365     108 -76.6396
 
 
 
 E-fermi :  -4.5836     XC(G=0):  -2.9591     alpha+bet : -1.7814

 Fermi energy:        -4.5836363635

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8275      2.00000
      2     -25.6779      2.00000
      3     -25.6372      2.00000
      4     -25.6247      2.00000
      5     -25.3594      2.00000
      6     -25.2775      2.00000
      7     -24.8161      2.00000
      8     -24.5393      2.00000
      9     -24.5022      2.00000
     10     -24.1635      2.00000
     11     -24.0320      2.00000
     12     -23.6761      2.00000
     13     -23.6092      2.00000
     14     -23.1966      2.00000
     15     -23.1821      2.00000
     16     -22.7531      2.00000
     17     -22.7272      2.00000
     18     -22.3002      2.00000
     19     -22.2773      2.00000
     20     -21.8532      2.00000
     21     -21.8215      2.00000
     22     -21.3898      2.00000
     23     -21.3860      2.00000
     24     -20.9839      2.00000
     25     -20.8866      2.00000
     26     -20.5542      2.00000
     27     -20.4062      2.00000
     28     -20.0878      2.00000
     29     -20.0265      2.00000
     30     -19.8075      2.00000
     31     -19.2946      2.00000
     32     -19.2761      2.00000
     33     -19.1877      2.00000
     34     -19.1273      2.00000
     35     -19.0681      2.00000
     36     -19.0141      2.00000
     37     -17.5607      2.00000
     38     -17.4451      2.00000
     39     -17.4237      2.00000
     40     -17.3960      2.00000
     41     -17.1239      2.00000
     42     -17.1068      2.00000
     43     -16.4977      2.00000
     44     -16.3032      2.00000
     45     -16.2449      2.00000
     46     -15.9695      2.00000
     47     -15.8014      2.00000
     48     -15.4902      2.00000
     49     -15.3689      2.00000
     50     -14.9814      2.00000
     51     -14.9600      2.00000
     52     -14.5479      2.00000
     53     -14.5037      2.00000
     54     -14.0884      2.00000
     55     -14.0595      2.00000
     56     -13.6327      2.00000
     57     -13.6119      2.00000
     58     -13.1736      2.00000
     59     -13.1723      2.00000
     60     -12.7594      2.00000
     61     -12.6818      2.00000
     62     -12.3255      2.00000
     63     -12.2853      2.00000
     64     -12.2071      2.00000
     65     -12.1891      2.00000
     66     -12.0939      2.00000
     67     -12.0092      2.00000
     68     -11.9616      2.00000
     69     -11.8562      2.00000
     70     -11.8196      2.00000
     71     -11.8111      2.00000
     72     -11.7054      2.00000
     73     -11.6997      2.00000
     74     -11.6669      2.00000
     75     -11.5780      2.00000
     76     -11.5468      2.00000
     77     -11.4918      2.00000
     78     -11.4835      2.00000
     79     -11.4717      2.00000
     80     -11.3683      2.00000
     81     -11.2243      2.00000
     82     -11.1550      2.00000
     83     -11.1203      2.00000
     84     -11.1100      2.00000
     85     -11.1085      2.00000
     86     -11.0247      2.00000
     87     -11.0162      2.00000
     88     -10.8699      2.00000
     89     -10.8378      2.00000
     90     -10.7668      2.00000
     91     -10.7509      2.00000
     92     -10.7117      2.00000
     93     -10.6152      2.00000
     94     -10.5973      2.00000
     95     -10.5758      2.00000
     96     -10.5041      2.00000
     97     -10.4516      2.00000
     98     -10.4221      2.00000
     99     -10.3574      2.00000
    100     -10.3145      2.00000
    101     -10.2923      2.00000
    102     -10.0764      2.00000
    103     -10.0097      2.00000
    104      -9.9437      2.00000
    105      -9.9406      2.00000
    106      -9.9223      2.00000
    107      -9.8145      2.00000
    108      -9.6006      2.00000
    109      -9.5530      2.00000
    110      -9.5031      2.00000
    111      -9.4834      2.00000
    112      -9.4558      2.00000
    113      -9.3917      2.00000
    114      -9.1320      2.00000
    115      -9.1168      2.00000
    116      -9.0552      2.00000
    117      -9.0352      2.00000
    118      -8.9769      2.00000
    119      -8.9647      2.00000
    120      -8.6844      2.00000
    121      -8.6661      2.00000
    122      -8.6067      2.00000
    123      -8.5785      2.00000
    124      -8.5339      2.00000
    125      -8.5089      2.00000
    126      -8.2336      2.00000
    127      -8.2159      2.00000
    128      -8.1587      2.00000
    129      -8.1219      2.00000
    130      -8.0815      2.00000
    131      -8.0586      2.00000
    132      -7.7879      2.00000
    133      -7.7580      2.00000
    134      -7.7064      2.00000
    135      -7.6880      2.00000
    136      -7.6341      2.00000
    137      -7.6035      2.00000
    138      -7.3598      2.00000
    139      -7.3109      2.00000
    140      -7.2821      2.00000
    141      -7.1702      2.00000
    142      -7.1685      2.00000
    143      -7.1643      2.00000
    144      -6.9124      2.00000
    145      -6.8809      2.00000
    146      -6.7989      2.00000
    147      -6.7640      2.00000
    148      -6.7048      2.00000
    149      -6.6689      2.00000
    150      -6.4924      2.00000
    151      -6.4181      2.00000
    152      -6.3693      2.00000
    153      -6.3328      2.00000
    154      -6.3183      2.00000
    155      -6.1945      2.00000
    156      -6.1738      2.00000
    157      -5.9955      2.00000
    158      -5.9330      2.00000
    159      -5.8701      2.00000
    160      -5.8030      2.00000
    161      -5.6850      2.00000
    162      -5.5717      2.00000
    163      -5.5315      2.00000
    164      -5.3959      2.00000
    165      -5.2917      2.00000
    166      -5.1690      2.00000
    167      -5.1542      2.00000
    168      -5.0568      2.00000
    169      -5.0554      2.00000
    170      -5.0369      2.00000
    171      -4.8631      2.00000
    172      -4.8061      2.00000
    173      -4.7565      2.00000
    174      -4.7169      2.00000
    175      -4.7093      2.00000
    176      -4.6672      2.00000
    177      -4.6516      2.00000
    178      -4.6106      2.00000
    179      -4.5905      2.00000
    180      -4.5803     -0.03757
    181      -4.5631      0.00000
    182      -4.5608      0.00000
    183      -4.4157      0.00000
    184      -4.1376      0.00000
    185      -3.8050      0.00000
    186      -3.6756      0.00000
    187      -3.4683      0.00000
    188      -3.4602      0.00000
    189      -3.3771      0.00000
    190      -3.2636      0.00000
    191      -3.2471      0.00000
    192      -3.2202      0.00000
    193      -3.1742      0.00000
    194      -3.0797      0.00000
    195      -2.8947      0.00000
    196      -2.8869      0.00000
    197      -2.8433      0.00000
    198      -2.8000      0.00000
    199      -2.7129      0.00000
    200      -2.5881      0.00000
    201      -2.5215      0.00000
    202      -2.4848      0.00000
    203      -2.4406      0.00000
    204      -2.3497      0.00000
    205      -2.3100      0.00000
    206      -2.2184      0.00000
    207      -2.1604      0.00000
    208      -2.1210      0.00000
    209      -2.0574      0.00000
    210      -2.0140      0.00000
    211      -2.0086      0.00000
    212      -1.9973      0.00000
    213      -1.8944      0.00000
    214      -1.7114      0.00000
    215      -1.6541      0.00000
    216      -1.6538      0.00000
    217      -1.5931      0.00000
    218      -1.5672      0.00000
    219      -1.5222      0.00000
    220      -1.4524      0.00000
    221      -1.3459      0.00000
    222      -1.2064      0.00000
    223      -1.1731      0.00000
    224      -1.1377      0.00000
    225      -1.1298      0.00000
    226      -1.0914      0.00000
    227      -1.0036      0.00000
    228      -0.8319      0.00000
    229      -0.7407      0.00000
    230      -0.7014      0.00000
    231      -0.6822      0.00000
    232      -0.6718      0.00000
    233      -0.6709      0.00000
    234      -0.6300      0.00000
    235      -0.5248      0.00000
    236      -0.4244      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8137      2.00000
      2     -25.6696      2.00000
      3     -25.6253      2.00000
      4     -25.6168      2.00000
      5     -25.3522      2.00000
      6     -25.2699      2.00000
      7     -24.8062      2.00000
      8     -24.5306      2.00000
      9     -24.4928      2.00000
     10     -24.1547      2.00000
     11     -24.0229      2.00000
     12     -23.6672      2.00000
     13     -23.6002      2.00000
     14     -23.1877      2.00000
     15     -23.1730      2.00000
     16     -22.7441      2.00000
     17     -22.7182      2.00000
     18     -22.2912      2.00000
     19     -22.2683      2.00000
     20     -21.8443      2.00000
     21     -21.8124      2.00000
     22     -21.3808      2.00000
     23     -21.3770      2.00000
     24     -20.9750      2.00000
     25     -20.8776      2.00000
     26     -20.5453      2.00000
     27     -20.3969      2.00000
     28     -20.0787      2.00000
     29     -20.0177      2.00000
     30     -19.7990      2.00000
     31     -19.2834      2.00000
     32     -19.2657      2.00000
     33     -19.1750      2.00000
     34     -19.1251      2.00000
     35     -19.0633      2.00000
     36     -19.0094      2.00000
     37     -17.5389      2.00000
     38     -17.4230      2.00000
     39     -17.4011      2.00000
     40     -17.3734      2.00000
     41     -17.1004      2.00000
     42     -17.0870      2.00000
     43     -16.4744      2.00000
     44     -16.2803      2.00000
     45     -16.2217      2.00000
     46     -15.9468      2.00000
     47     -15.7786      2.00000
     48     -15.4676      2.00000
     49     -15.3460      2.00000
     50     -14.9586      2.00000
     51     -14.9371      2.00000
     52     -14.5250      2.00000
     53     -14.4808      2.00000
     54     -14.0655      2.00000
     55     -14.0367      2.00000
     56     -13.6099      2.00000
     57     -13.5890      2.00000
     58     -13.1508      2.00000
     59     -13.1494      2.00000
     60     -12.7366      2.00000
     61     -12.6589      2.00000
     62     -12.3027      2.00000
     63     -12.2512      2.00000
     64     -12.1843      2.00000
     65     -12.1772      2.00000
     66     -12.0805      2.00000
     67     -12.0295      2.00000
     68     -11.9445      2.00000
     69     -11.9176      2.00000
     70     -11.8354      2.00000
     71     -11.8335      2.00000
     72     -11.7949      2.00000
     73     -11.7532      2.00000
     74     -11.6951      2.00000
     75     -11.6631      2.00000
     76     -11.6046      2.00000
     77     -11.5447      2.00000
     78     -11.5243      2.00000
     79     -11.4769      2.00000
     80     -11.4542      2.00000
     81     -11.2371      2.00000
     82     -11.2256      2.00000
     83     -11.1467      2.00000
     84     -11.1287      2.00000
     85     -11.1260      2.00000
     86     -11.0863      2.00000
     87     -10.9938      2.00000
     88     -10.8644      2.00000
     89     -10.8233      2.00000
     90     -10.7992      2.00000
     91     -10.7385      2.00000
     92     -10.7266      2.00000
     93     -10.6913      2.00000
     94     -10.5738      2.00000
     95     -10.5579      2.00000
     96     -10.4994      2.00000
     97     -10.4810      2.00000
     98     -10.4507      2.00000
     99     -10.4207      2.00000
    100     -10.4032      2.00000
    101     -10.3479      2.00000
    102     -10.0976      2.00000
    103     -10.0514      2.00000
    104      -9.9944      2.00000
    105      -9.9781      2.00000
    106      -9.9299      2.00000
    107      -9.9069      2.00000
    108      -9.6171      2.00000
    109      -9.5815      2.00000
    110      -9.5564      2.00000
    111      -9.5212      2.00000
    112      -9.4947      2.00000
    113      -9.4717      2.00000
    114      -9.1440      2.00000
    115      -9.1356      2.00000
    116      -9.0982      2.00000
    117      -9.0870      2.00000
    118      -9.0471      2.00000
    119      -9.0245      2.00000
    120      -8.7003      2.00000
    121      -8.6797      2.00000
    122      -8.6511      2.00000
    123      -8.6369      2.00000
    124      -8.5980      2.00000
    125      -8.5675      2.00000
    126      -8.2496      2.00000
    127      -8.2282      2.00000
    128      -8.2002      2.00000
    129      -8.1870      2.00000
    130      -8.1494      2.00000
    131      -8.1113      2.00000
    132      -7.8005      2.00000
    133      -7.7779      2.00000
    134      -7.7517      2.00000
    135      -7.7278      2.00000
    136      -7.6979      2.00000
    137      -7.6774      2.00000
    138      -7.3569      2.00000
    139      -7.3349      2.00000
    140      -7.3121      2.00000
    141      -7.2831      2.00000
    142      -7.2713      2.00000
    143      -7.1533      2.00000
    144      -6.9311      2.00000
    145      -6.8839      2.00000
    146      -6.8638      2.00000
    147      -6.8331      2.00000
    148      -6.7793      2.00000
    149      -6.6939      2.00000
    150      -6.4946      2.00000
    151      -6.4700      2.00000
    152      -6.4122      2.00000
    153      -6.3607      2.00000
    154      -6.3438      2.00000
    155      -6.3033      2.00000
    156      -6.1667      2.00000
    157      -6.0200      2.00000
    158      -5.9836      2.00000
    159      -5.9562      2.00000
    160      -5.9138      2.00000
    161      -5.7079      2.00000
    162      -5.6704      2.00000
    163      -5.4821      2.00000
    164      -5.4061      2.00000
    165      -5.2693      2.00000
    166      -5.2524      2.00000
    167      -5.2227      2.00000
    168      -5.1687      2.00000
    169      -5.1280      2.00000
    170      -5.0898      2.00000
    171      -4.9176      2.00000
    172      -4.7548      2.00000
    173      -4.7315      2.00000
    174      -4.7133      2.00000
    175      -4.6968      2.00000
    176      -4.6915      2.00000
    177      -4.6281      2.00000
    178      -4.6205      2.00000
    179      -4.5966      2.00000
    180      -4.5825      0.98133
    181      -4.5824      0.00000
    182      -4.4655      0.00000
    183      -4.2934      0.00000
    184      -4.0571      0.00000
    185      -3.8327      0.00000
    186      -3.7750      0.00000
    187      -3.6948      0.00000
    188      -3.6310      0.00000
    189      -3.5543      0.00000
    190      -3.3684      0.00000
    191      -3.2859      0.00000
    192      -3.2094      0.00000
    193      -3.1818      0.00000
    194      -3.1420      0.00000
    195      -3.0651      0.00000
    196      -2.7619      0.00000
    197      -2.6980      0.00000
    198      -2.6490      0.00000
    199      -2.4833      0.00000
    200      -2.4304      0.00000
    201      -2.4230      0.00000
    202      -2.3823      0.00000
    203      -2.3522      0.00000
    204      -2.3108      0.00000
    205      -2.1946      0.00000
    206      -2.0896      0.00000
    207      -2.0343      0.00000
    208      -2.0152      0.00000
    209      -2.0040      0.00000
    210      -1.9135      0.00000
    211      -1.8753      0.00000
    212      -1.8618      0.00000
    213      -1.7996      0.00000
    214      -1.7079      0.00000
    215      -1.6755      0.00000
    216      -1.5783      0.00000
    217      -1.5332      0.00000
    218      -1.4709      0.00000
    219      -1.4343      0.00000
    220      -1.3827      0.00000
    221      -1.2917      0.00000
    222      -1.0997      0.00000
    223      -1.0888      0.00000
    224      -1.0804      0.00000
    225      -1.0328      0.00000
    226      -1.0097      0.00000
    227      -0.9583      0.00000
    228      -0.8194      0.00000
    229      -0.7014      0.00000
    230      -0.6439      0.00000
    231      -0.6247      0.00000
    232      -0.5777      0.00000
    233      -0.5542      0.00000
    234      -0.4666      0.00000
    235      -0.3660      0.00000
    236      -0.2438      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7908      2.00000
      2     -25.6567      2.00000
      3     -25.6073      2.00000
      4     -25.6021      2.00000
      5     -25.3406      2.00000
      6     -25.2576      2.00000
      7     -24.7902      2.00000
      8     -24.5164      2.00000
      9     -24.4776      2.00000
     10     -24.1404      2.00000
     11     -24.0082      2.00000
     12     -23.6527      2.00000
     13     -23.5855      2.00000
     14     -23.1731      2.00000
     15     -23.1583      2.00000
     16     -22.7295      2.00000
     17     -22.7035      2.00000
     18     -22.2766      2.00000
     19     -22.2536      2.00000
     20     -21.8297      2.00000
     21     -21.7977      2.00000
     22     -21.3663      2.00000
     23     -21.3622      2.00000
     24     -20.9605      2.00000
     25     -20.8629      2.00000
     26     -20.5308      2.00000
     27     -20.3817      2.00000
     28     -20.0639      2.00000
     29     -20.0033      2.00000
     30     -19.7853      2.00000
     31     -19.2652      2.00000
     32     -19.2486      2.00000
     33     -19.1498      2.00000
     34     -19.1264      2.00000
     35     -19.0558      2.00000
     36     -19.0018      2.00000
     37     -17.5033      2.00000
     38     -17.3872      2.00000
     39     -17.3633      2.00000
     40     -17.3361      2.00000
     41     -17.0674      2.00000
     42     -17.0484      2.00000
     43     -16.4361      2.00000
     44     -16.2427      2.00000
     45     -16.1834      2.00000
     46     -15.9089      2.00000
     47     -15.7412      2.00000
     48     -15.4301      2.00000
     49     -15.3082      2.00000
     50     -14.9209      2.00000
     51     -14.8994      2.00000
     52     -14.4874      2.00000
     53     -14.4432      2.00000
     54     -14.0279      2.00000
     55     -13.9990      2.00000
     56     -13.5723      2.00000
     57     -13.5513      2.00000
     58     -13.1132      2.00000
     59     -13.1117      2.00000
     60     -12.6990      2.00000
     61     -12.6211      2.00000
     62     -12.2651      2.00000
     63     -12.2410      2.00000
     64     -12.2217      2.00000
     65     -12.1467      2.00000
     66     -12.1415      2.00000
     67     -12.0870      2.00000
     68     -12.0374      2.00000
     69     -12.0352      2.00000
     70     -11.8952      2.00000
     71     -11.8845      2.00000
     72     -11.8047      2.00000
     73     -11.7959      2.00000
     74     -11.7574      2.00000
     75     -11.6966      2.00000
     76     -11.6889      2.00000
     77     -11.5747      2.00000
     78     -11.5528      2.00000
     79     -11.5118      2.00000
     80     -11.4871      2.00000
     81     -11.3386      2.00000
     82     -11.3341      2.00000
     83     -11.2416      2.00000
     84     -11.2073      2.00000
     85     -11.1156      2.00000
     86     -11.0483      2.00000
     87     -10.9554      2.00000
     88     -10.9179      2.00000
     89     -10.9156      2.00000
     90     -10.8255      2.00000
     91     -10.7750      2.00000
     92     -10.6842      2.00000
     93     -10.6603      2.00000
     94     -10.5948      2.00000
     95     -10.5703      2.00000
     96     -10.5516      2.00000
     97     -10.5416      2.00000
     98     -10.5349      2.00000
     99     -10.5217      2.00000
    100     -10.4261      2.00000
    101     -10.3265      2.00000
    102     -10.1907      2.00000
    103     -10.1567      2.00000
    104     -10.0869      2.00000
    105     -10.0661      2.00000
    106      -9.9525      2.00000
    107      -9.8914      2.00000
    108      -9.7204      2.00000
    109      -9.6871      2.00000
    110      -9.6569      2.00000
    111      -9.6364      2.00000
    112      -9.4719      2.00000
    113      -9.4642      2.00000
    114      -9.2386      2.00000
    115      -9.2357      2.00000
    116      -9.2112      2.00000
    117      -9.2056      2.00000
    118      -9.0302      2.00000
    119      -9.0092      2.00000
    120      -8.7976      2.00000
    121      -8.7774      2.00000
    122      -8.7666      2.00000
    123      -8.7498      2.00000
    124      -8.5857      2.00000
    125      -8.5500      2.00000
    126      -8.3469      2.00000
    127      -8.3263      2.00000
    128      -8.3167      2.00000
    129      -8.2977      2.00000
    130      -8.1394      2.00000
    131      -8.0929      2.00000
    132      -7.8992      2.00000
    133      -7.8741      2.00000
    134      -7.8675      2.00000
    135      -7.8427      2.00000
    136      -7.6763      2.00000
    137      -7.6681      2.00000
    138      -7.4387      2.00000
    139      -7.4340      2.00000
    140      -7.4090      2.00000
    141      -7.4063      2.00000
    142      -7.2876      2.00000
    143      -7.1305      2.00000
    144      -7.0227      2.00000
    145      -6.9966      2.00000
    146      -6.9443      2.00000
    147      -6.9162      2.00000
    148      -6.8290      2.00000
    149      -6.6740      2.00000
    150      -6.5953      2.00000
    151      -6.5663      2.00000
    152      -6.4699      2.00000
    153      -6.4501      2.00000
    154      -6.3948      2.00000
    155      -6.3102      2.00000
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    157      -6.1179      2.00000
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    160      -6.0135      2.00000
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    167      -5.3179      2.00000
    168      -5.2379      2.00000
    169      -5.1902      2.00000
    170      -5.1467      2.00000
    171      -4.9389      2.00000
    172      -4.8204      2.00000
    173      -4.7490      2.00000
    174      -4.7379      2.00000
    175      -4.7089      2.00000
    176      -4.7044      2.00000
    177      -4.6681      2.00000
    178      -4.6545      2.00000
    179      -4.6521      2.00000
    180      -4.6290      2.15161
    181      -4.5788      0.00000
    182      -4.4357      0.00000
    183      -4.3864      0.00000
    184      -4.1552      0.00000
    185      -4.0557      0.00000
    186      -3.8421      0.00000
    187      -3.8104      0.00000
    188      -3.6789      0.00000
    189      -3.5778      0.00000
    190      -3.5348      0.00000
    191      -3.3425      0.00000
    192      -3.2265      0.00000
    193      -3.0044      0.00000
    194      -2.8935      0.00000
    195      -2.8609      0.00000
    196      -2.7160      0.00000
    197      -2.6420      0.00000
    198      -2.5171      0.00000
    199      -2.4460      0.00000
    200      -2.4237      0.00000
    201      -2.3233      0.00000
    202      -2.2691      0.00000
    203      -2.2196      0.00000
    204      -2.0432      0.00000
    205      -1.9866      0.00000
    206      -1.9194      0.00000
    207      -1.8509      0.00000
    208      -1.7765      0.00000
    209      -1.7417      0.00000
    210      -1.6016      0.00000
    211      -1.5810      0.00000
    212      -1.5725      0.00000
    213      -1.5493      0.00000
    214      -1.3403      0.00000
    215      -1.3299      0.00000
    216      -1.3071      0.00000
    217      -1.1556      0.00000
    218      -1.1218      0.00000
    219      -1.0946      0.00000
    220      -1.0518      0.00000
    221      -0.9137      0.00000
    222      -0.8844      0.00000
    223      -0.8583      0.00000
    224      -0.7672      0.00000
    225      -0.7283      0.00000
    226      -0.6690      0.00000
    227      -0.6630      0.00000
    228      -0.6405      0.00000
    229      -0.4977      0.00000
    230      -0.4493      0.00000
    231      -0.4312      0.00000
    232      -0.4084      0.00000
    233      -0.3111      0.00000
    234      -0.2214      0.00000
    235      -0.1933      0.00000
    236      -0.1511      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8275      2.00000
      2     -25.6780      2.00000
      3     -25.6368      2.00000
      4     -25.6250      2.00000
      5     -25.3594      2.00000
      6     -25.2775      2.00000
      7     -24.8161      2.00000
      8     -24.5393      2.00000
      9     -24.5022      2.00000
     10     -24.1635      2.00000
     11     -24.0320      2.00000
     12     -23.6761      2.00000
     13     -23.6092      2.00000
     14     -23.1966      2.00000
     15     -23.1821      2.00000
     16     -22.7531      2.00000
     17     -22.7272      2.00000
     18     -22.3002      2.00000
     19     -22.2773      2.00000
     20     -21.8532      2.00000
     21     -21.8215      2.00000
     22     -21.3898      2.00000
     23     -21.3860      2.00000
     24     -20.9839      2.00000
     25     -20.8866      2.00000
     26     -20.5542      2.00000
     27     -20.4062      2.00000
     28     -20.0878      2.00000
     29     -20.0265      2.00000
     30     -19.8075      2.00000
     31     -19.2945      2.00000
     32     -19.2761      2.00000
     33     -19.1876      2.00000
     34     -19.1273      2.00000
     35     -19.0681      2.00000
     36     -19.0141      2.00000
     37     -17.5607      2.00000
     38     -17.4450      2.00000
     39     -17.4237      2.00000
     40     -17.3960      2.00000
     41     -17.1239      2.00000
     42     -17.1068      2.00000
     43     -16.4977      2.00000
     44     -16.3032      2.00000
     45     -16.2449      2.00000
     46     -15.9695      2.00000
     47     -15.8014      2.00000
     48     -15.4902      2.00000
     49     -15.3689      2.00000
     50     -14.9814      2.00000
     51     -14.9600      2.00000
     52     -14.5479      2.00000
     53     -14.5037      2.00000
     54     -14.0884      2.00000
     55     -14.0595      2.00000
     56     -13.6327      2.00000
     57     -13.6119      2.00000
     58     -13.1736      2.00000
     59     -13.1723      2.00000
     60     -12.7594      2.00000
     61     -12.6818      2.00000
     62     -12.3255      2.00000
     63     -12.2842      2.00000
     64     -12.2071      2.00000
     65     -12.1879      2.00000
     66     -12.0985      2.00000
     67     -12.0227      2.00000
     68     -11.9397      2.00000
     69     -11.8562      2.00000
     70     -11.8194      2.00000
     71     -11.8107      2.00000
     72     -11.7170      2.00000
     73     -11.7050      2.00000
     74     -11.6596      2.00000
     75     -11.5742      2.00000
     76     -11.5468      2.00000
     77     -11.5082      2.00000
     78     -11.4722      2.00000
     79     -11.4635      2.00000
     80     -11.3726      2.00000
     81     -11.2245      2.00000
     82     -11.1554      2.00000
     83     -11.1198      2.00000
     84     -11.1100      2.00000
     85     -11.1081      2.00000
     86     -11.0248      2.00000
     87     -11.0162      2.00000
     88     -10.8688      2.00000
     89     -10.8406      2.00000
     90     -10.7649      2.00000
     91     -10.7509      2.00000
     92     -10.7118      2.00000
     93     -10.6153      2.00000
     94     -10.5972      2.00000
     95     -10.5759      2.00000
     96     -10.5033      2.00000
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     98     -10.4193      2.00000
     99     -10.3578      2.00000
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    101     -10.2922      2.00000
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 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -25.6696      2.00000
      3     -25.6251      2.00000
      4     -25.6170      2.00000
      5     -25.3522      2.00000
      6     -25.2699      2.00000
      7     -24.8062      2.00000
      8     -24.5306      2.00000
      9     -24.4928      2.00000
     10     -24.1547      2.00000
     11     -24.0229      2.00000
     12     -23.6672      2.00000
     13     -23.6002      2.00000
     14     -23.1877      2.00000
     15     -23.1730      2.00000
     16     -22.7441      2.00000
     17     -22.7182      2.00000
     18     -22.2912      2.00000
     19     -22.2683      2.00000
     20     -21.8443      2.00000
     21     -21.8124      2.00000
     22     -21.3808      2.00000
     23     -21.3770      2.00000
     24     -20.9750      2.00000
     25     -20.8776      2.00000
     26     -20.5453      2.00000
     27     -20.3969      2.00000
     28     -20.0787      2.00000
     29     -20.0177      2.00000
     30     -19.7990      2.00000
     31     -19.2834      2.00000
     32     -19.2658      2.00000
     33     -19.1750      2.00000
     34     -19.1251      2.00000
     35     -19.0633      2.00000
     36     -19.0094      2.00000
     37     -17.5389      2.00000
     38     -17.4230      2.00000
     39     -17.4011      2.00000
     40     -17.3734      2.00000
     41     -17.1004      2.00000
     42     -17.0870      2.00000
     43     -16.4744      2.00000
     44     -16.2803      2.00000
     45     -16.2217      2.00000
     46     -15.9468      2.00000
     47     -15.7786      2.00000
     48     -15.4676      2.00000
     49     -15.3460      2.00000
     50     -14.9585      2.00000
     51     -14.9371      2.00000
     52     -14.5250      2.00000
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     55     -14.0367      2.00000
     56     -13.6099      2.00000
     57     -13.5891      2.00000
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     59     -13.1494      2.00000
     60     -12.7366      2.00000
     61     -12.6589      2.00000
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     63     -12.2504      2.00000
     64     -12.1844      2.00000
     65     -12.1778      2.00000
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     67     -12.0288      2.00000
     68     -11.9470      2.00000
     69     -11.9231      2.00000
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     81     -11.2368      2.00000
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     83     -11.1451      2.00000
     84     -11.1304      2.00000
     85     -11.1254      2.00000
     86     -11.0863      2.00000
     87     -10.9938      2.00000
     88     -10.8646      2.00000
     89     -10.8227      2.00000
     90     -10.7995      2.00000
     91     -10.7389      2.00000
     92     -10.7266      2.00000
     93     -10.6913      2.00000
     94     -10.5738      2.00000
     95     -10.5579      2.00000
     96     -10.5009      2.00000
     97     -10.4776      2.00000
     98     -10.4529      2.00000
     99     -10.4214      2.00000
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 k-point     6 :       0.4000    0.2000    0.0000
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      2     -25.6567      2.00000
      3     -25.6073      2.00000
      4     -25.6021      2.00000
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     10     -24.1404      2.00000
     11     -24.0082      2.00000
     12     -23.6527      2.00000
     13     -23.5855      2.00000
     14     -23.1731      2.00000
     15     -23.1583      2.00000
     16     -22.7295      2.00000
     17     -22.7035      2.00000
     18     -22.2766      2.00000
     19     -22.2536      2.00000
     20     -21.8297      2.00000
     21     -21.7977      2.00000
     22     -21.3663      2.00000
     23     -21.3622      2.00000
     24     -20.9605      2.00000
     25     -20.8629      2.00000
     26     -20.5308      2.00000
     27     -20.3817      2.00000
     28     -20.0639      2.00000
     29     -20.0033      2.00000
     30     -19.7853      2.00000
     31     -19.2652      2.00000
     32     -19.2486      2.00000
     33     -19.1498      2.00000
     34     -19.1264      2.00000
     35     -19.0558      2.00000
     36     -19.0018      2.00000
     37     -17.5033      2.00000
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     40     -17.3362      2.00000
     41     -17.0674      2.00000
     42     -17.0484      2.00000
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     44     -16.2427      2.00000
     45     -16.1834      2.00000
     46     -15.9089      2.00000
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     48     -15.4301      2.00000
     49     -15.3082      2.00000
     50     -14.9208      2.00000
     51     -14.8994      2.00000
     52     -14.4874      2.00000
     53     -14.4432      2.00000
     54     -14.0279      2.00000
     55     -13.9990      2.00000
     56     -13.5723      2.00000
     57     -13.5513      2.00000
     58     -13.1131      2.00000
     59     -13.1117      2.00000
     60     -12.6990      2.00000
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     62     -12.2651      2.00000
     63     -12.2419      2.00000
     64     -12.2228      2.00000
     65     -12.1483      2.00000
     66     -12.1442      2.00000
     67     -12.0860      2.00000
     68     -12.0408      2.00000
     69     -12.0161      2.00000
     70     -11.9142      2.00000
     71     -11.8670      2.00000
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     75     -11.7228      2.00000
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     78     -11.5495      2.00000
     79     -11.5105      2.00000
     80     -11.4871      2.00000
     81     -11.3396      2.00000
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     84     -11.2070      2.00000
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     86     -11.0483      2.00000
     87     -10.9554      2.00000
     88     -10.9184      2.00000
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     92     -10.6842      2.00000
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     96     -10.5528      2.00000
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    202      -2.2369      0.00000
    203      -2.2055      0.00000
    204      -2.0552      0.00000
    205      -1.9932      0.00000
    206      -1.9363      0.00000
    207      -1.8410      0.00000
    208      -1.7696      0.00000
    209      -1.7347      0.00000
    210      -1.5925      0.00000
    211      -1.5822      0.00000
    212      -1.5693      0.00000
    213      -1.5521      0.00000
    214      -1.3303      0.00000
    215      -1.3210      0.00000
    216      -1.3015      0.00000
    217      -1.2310      0.00000
    218      -1.1288      0.00000
    219      -1.1047      0.00000
    220      -0.9959      0.00000
    221      -0.9553      0.00000
    222      -0.8836      0.00000
    223      -0.8518      0.00000
    224      -0.8304      0.00000
    225      -0.7145      0.00000
    226      -0.6767      0.00000
    227      -0.6539      0.00000
    228      -0.5863      0.00000
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    230      -0.4358      0.00000
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    232      -0.4007      0.00000
    233      -0.2722      0.00000
    234      -0.2286      0.00000
    235      -0.2063      0.00000
    236      -0.1753      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8275      2.00000
      2     -25.6782      2.00000
      3     -25.6361      2.00000
      4     -25.6255      2.00000
      5     -25.3594      2.00000
      6     -25.2775      2.00000
      7     -24.8161      2.00000
      8     -24.5393      2.00000
      9     -24.5022      2.00000
     10     -24.1635      2.00000
     11     -24.0320      2.00000
     12     -23.6761      2.00000
     13     -23.6092      2.00000
     14     -23.1966      2.00000
     15     -23.1821      2.00000
     16     -22.7531      2.00000
     17     -22.7272      2.00000
     18     -22.3002      2.00000
     19     -22.2773      2.00000
     20     -21.8532      2.00000
     21     -21.8215      2.00000
     22     -21.3898      2.00000
     23     -21.3860      2.00000
     24     -20.9839      2.00000
     25     -20.8866      2.00000
     26     -20.5542      2.00000
     27     -20.4062      2.00000
     28     -20.0878      2.00000
     29     -20.0265      2.00000
     30     -19.8075      2.00000
     31     -19.2945      2.00000
     32     -19.2762      2.00000
     33     -19.1875      2.00000
     34     -19.1274      2.00000
     35     -19.0680      2.00000
     36     -19.0142      2.00000
     37     -17.5607      2.00000
     38     -17.4450      2.00000
     39     -17.4238      2.00000
     40     -17.3959      2.00000
     41     -17.1239      2.00000
     42     -17.1068      2.00000
     43     -16.4977      2.00000
     44     -16.3032      2.00000
     45     -16.2449      2.00000
     46     -15.9695      2.00000
     47     -15.8014      2.00000
     48     -15.4902      2.00000
     49     -15.3689      2.00000
     50     -14.9814      2.00000
     51     -14.9600      2.00000
     52     -14.5479      2.00000
     53     -14.5037      2.00000
     54     -14.0884      2.00000
     55     -14.0595      2.00000
     56     -13.6327      2.00000
     57     -13.6119      2.00000
     58     -13.1736      2.00000
     59     -13.1723      2.00000
     60     -12.7594      2.00000
     61     -12.6818      2.00000
     62     -12.3255      2.00000
     63     -12.2823      2.00000
     64     -12.2071      2.00000
     65     -12.1860      2.00000
     66     -12.1058      2.00000
     67     -12.0356      2.00000
     68     -11.9110      2.00000
     69     -11.8561      2.00000
     70     -11.8192      2.00000
     71     -11.8107      2.00000
     72     -11.7399      2.00000
     73     -11.7043      2.00000
     74     -11.6541      2.00000
     75     -11.5684      2.00000
     76     -11.5467      2.00000
     77     -11.5195      2.00000
     78     -11.4730      2.00000
     79     -11.4445      2.00000
     80     -11.3814      2.00000
     81     -11.2249      2.00000
     82     -11.1559      2.00000
     83     -11.1191      2.00000
     84     -11.1099      2.00000
     85     -11.1074      2.00000
     86     -11.0249      2.00000
     87     -11.0162      2.00000
     88     -10.8667      2.00000
     89     -10.8452      2.00000
     90     -10.7620      2.00000
     91     -10.7508      2.00000
     92     -10.7118      2.00000
     93     -10.6153      2.00000
     94     -10.5971      2.00000
     95     -10.5760      2.00000
     96     -10.5020      2.00000
     97     -10.4598      2.00000
     98     -10.4154      2.00000
     99     -10.3586      2.00000
    100     -10.3146      2.00000
    101     -10.2921      2.00000
    102     -10.0763      2.00000
    103     -10.0107      2.00000
    104      -9.9423      2.00000
    105      -9.9406      2.00000
    106      -9.9227      2.00000
    107      -9.8144      2.00000
    108      -9.6006      2.00000
    109      -9.5544      2.00000
    110      -9.5014      2.00000
    111      -9.4836      2.00000
    112      -9.4558      2.00000
    113      -9.3917      2.00000
    114      -9.1283      2.00000
    115      -9.1224      2.00000
    116      -9.0514      2.00000
    117      -9.0372      2.00000
    118      -8.9769      2.00000
    119      -8.9647      2.00000
    120      -8.6826      2.00000
    121      -8.6696      2.00000
    122      -8.6043      2.00000
    123      -8.5792      2.00000
    124      -8.5339      2.00000
    125      -8.5089      2.00000
    126      -8.2321      2.00000
    127      -8.2190      2.00000
    128      -8.1568      2.00000
    129      -8.1222      2.00000
    130      -8.0815      2.00000
    131      -8.0586      2.00000
    132      -7.7869      2.00000
    133      -7.7611      2.00000
    134      -7.7020      2.00000
    135      -7.6901      2.00000
    136      -7.6341      2.00000
    137      -7.6035      2.00000
    138      -7.3598      2.00000
    139      -7.3122      2.00000
    140      -7.2811      2.00000
    141      -7.1702      2.00000
    142      -7.1685      2.00000
    143      -7.1641      2.00000
    144      -6.9128      2.00000
    145      -6.8811      2.00000
    146      -6.7985      2.00000
    147      -6.7640      2.00000
    148      -6.7045      2.00000
    149      -6.6689      2.00000
    150      -6.4929      2.00000
    151      -6.4186      2.00000
    152      -6.3693      2.00000
    153      -6.3328      2.00000
    154      -6.3173      2.00000
    155      -6.1945      2.00000
    156      -6.1737      2.00000
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    160      -5.8030      2.00000
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    164      -5.4154      2.00000
    165      -5.2558      2.00000
    166      -5.2086      2.00000
    167      -5.1370      2.00000
    168      -5.0567      2.00000
    169      -5.0545      2.00000
    170      -5.0383      2.00000
    171      -4.8611      2.00000
    172      -4.7629      2.00000
    173      -4.7566      2.00000
    174      -4.7166      2.00000
    175      -4.7091      2.00000
    176      -4.6773      2.00000
    177      -4.6739      2.00000
    178      -4.6551      2.00000
    179      -4.5898      2.00000
    180      -4.5821      0.57163
    181      -4.5753      0.00000
    182      -4.5663      0.00000
    183      -4.3282      0.00000
    184      -4.1782      0.00000
    185      -3.8250      0.00000
    186      -3.6690      0.00000
    187      -3.5161      0.00000
    188      -3.4596      0.00000
    189      -3.2799      0.00000
    190      -3.2655      0.00000
    191      -3.2221      0.00000
    192      -3.2099      0.00000
    193      -3.1836      0.00000
    194      -3.0003      0.00000
    195      -2.9328      0.00000
    196      -2.8946      0.00000
    197      -2.8471      0.00000
    198      -2.8001      0.00000
    199      -2.7827      0.00000
    200      -2.6544      0.00000
    201      -2.5643      0.00000
    202      -2.5070      0.00000
    203      -2.4760      0.00000
    204      -2.4140      0.00000
    205      -2.3099      0.00000
    206      -2.1901      0.00000
    207      -2.1309      0.00000
    208      -2.0336      0.00000
    209      -2.0148      0.00000
    210      -2.0040      0.00000
    211      -1.9965      0.00000
    212      -1.9914      0.00000
    213      -1.8215      0.00000
    214      -1.6629      0.00000
    215      -1.6538      0.00000
    216      -1.6464      0.00000
    217      -1.5568      0.00000
    218      -1.5222      0.00000
    219      -1.4898      0.00000
    220      -1.4582      0.00000
    221      -1.2558      0.00000
    222      -1.2384      0.00000
    223      -1.1731      0.00000
    224      -1.1580      0.00000
    225      -1.1446      0.00000
    226      -1.0914      0.00000
    227      -1.0701      0.00000
    228      -0.9314      0.00000
    229      -0.8714      0.00000
    230      -0.7311      0.00000
    231      -0.6993      0.00000
    232      -0.6856      0.00000
    233      -0.6823      0.00000
    234      -0.6708      0.00000
    235      -0.6248      0.00000
    236      -0.4971      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8137      2.00000
      2     -25.6696      2.00000
      3     -25.6248      2.00000
      4     -25.6173      2.00000
      5     -25.3522      2.00000
      6     -25.2699      2.00000
      7     -24.8062      2.00000
      8     -24.5306      2.00000
      9     -24.4928      2.00000
     10     -24.1547      2.00000
     11     -24.0229      2.00000
     12     -23.6672      2.00000
     13     -23.6002      2.00000
     14     -23.1877      2.00000
     15     -23.1730      2.00000
     16     -22.7441      2.00000
     17     -22.7182      2.00000
     18     -22.2912      2.00000
     19     -22.2683      2.00000
     20     -21.8443      2.00000
     21     -21.8124      2.00000
     22     -21.3808      2.00000
     23     -21.3770      2.00000
     24     -20.9750      2.00000
     25     -20.8776      2.00000
     26     -20.5453      2.00000
     27     -20.3969      2.00000
     28     -20.0787      2.00000
     29     -20.0177      2.00000
     30     -19.7990      2.00000
     31     -19.2834      2.00000
     32     -19.2658      2.00000
     33     -19.1749      2.00000
     34     -19.1252      2.00000
     35     -19.0633      2.00000
     36     -19.0094      2.00000
     37     -17.5389      2.00000
     38     -17.4230      2.00000
     39     -17.4011      2.00000
     40     -17.3734      2.00000
     41     -17.1004      2.00000
     42     -17.0870      2.00000
     43     -16.4744      2.00000
     44     -16.2803      2.00000
     45     -16.2217      2.00000
     46     -15.9468      2.00000
     47     -15.7786      2.00000
     48     -15.4676      2.00000
     49     -15.3460      2.00000
     50     -14.9585      2.00000
     51     -14.9371      2.00000
     52     -14.5250      2.00000
     53     -14.4808      2.00000
     54     -14.0655      2.00000
     55     -14.0367      2.00000
     56     -13.6099      2.00000
     57     -13.5891      2.00000
     58     -13.1507      2.00000
     59     -13.1495      2.00000
     60     -12.7366      2.00000
     61     -12.6589      2.00000
     62     -12.3027      2.00000
     63     -12.2491      2.00000
     64     -12.1845      2.00000
     65     -12.1790      2.00000
     66     -12.0729      2.00000
     67     -12.0276      2.00000
     68     -11.9510      2.00000
     69     -11.9330      2.00000
     70     -11.8433      2.00000
     71     -11.8334      2.00000
     72     -11.7949      2.00000
     73     -11.7303      2.00000
     74     -11.6999      2.00000
     75     -11.6389      2.00000
     76     -11.6164      2.00000
     77     -11.5477      2.00000
     78     -11.5245      2.00000
     79     -11.4819      2.00000
     80     -11.4579      2.00000
     81     -11.2363      2.00000
     82     -11.2261      2.00000
     83     -11.1409      2.00000
     84     -11.1347      2.00000
     85     -11.1243      2.00000
     86     -11.0863      2.00000
     87     -10.9938      2.00000
     88     -10.8649      2.00000
     89     -10.8216      2.00000
     90     -10.8000      2.00000
     91     -10.7395      2.00000
     92     -10.7266      2.00000
     93     -10.6913      2.00000
     94     -10.5738      2.00000
     95     -10.5579      2.00000
     96     -10.5028      2.00000
     97     -10.4711      2.00000
     98     -10.4579      2.00000
     99     -10.4225      2.00000
    100     -10.4011      2.00000
    101     -10.3466      2.00000
    102     -10.0977      2.00000
    103     -10.0506      2.00000
    104      -9.9963      2.00000
    105      -9.9788      2.00000
    106      -9.9283      2.00000
    107      -9.9069      2.00000
    108      -9.6164      2.00000
    109      -9.5783      2.00000
    110      -9.5611      2.00000
    111      -9.5250      2.00000
    112      -9.4889      2.00000
    113      -9.4731      2.00000
    114      -9.1427      2.00000
    115      -9.1334      2.00000
    116      -9.0995      2.00000
    117      -9.0938      2.00000
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    119      -9.0259      2.00000
    120      -8.6992      2.00000
    121      -8.6768      2.00000
    122      -8.6541      2.00000
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    125      -8.5679      2.00000
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    127      -8.2255      2.00000
    128      -8.2030      2.00000
    129      -8.1924      2.00000
    130      -8.1453      2.00000
    131      -8.1112      2.00000
    132      -7.7995      2.00000
    133      -7.7741      2.00000
    134      -7.7569      2.00000
    135      -7.7325      2.00000
    136      -7.6908      2.00000
    137      -7.6794      2.00000
    138      -7.3557      2.00000
    139      -7.3329      2.00000
    140      -7.3162      2.00000
    141      -7.2856      2.00000
    142      -7.2684      2.00000
    143      -7.1528      2.00000
    144      -6.9311      2.00000
    145      -6.8817      2.00000
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    180      -4.5866      2.07362
    181      -4.5624     -0.13935
    182      -4.4917      0.00000
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    185      -3.8389      0.00000
    186      -3.7595      0.00000
    187      -3.6968      0.00000
    188      -3.6358      0.00000
    189      -3.5237      0.00000
    190      -3.3836      0.00000
    191      -3.3327      0.00000
    192      -3.2657      0.00000
    193      -3.1952      0.00000
    194      -3.1426      0.00000
    195      -2.8620      0.00000
    196      -2.7865      0.00000
    197      -2.6959      0.00000
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    200      -2.4267      0.00000
    201      -2.4087      0.00000
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    203      -2.3519      0.00000
    204      -2.3454      0.00000
    205      -2.2780      0.00000
    206      -2.1653      0.00000
    207      -2.1003      0.00000
    208      -2.0436      0.00000
    209      -2.0091      0.00000
    210      -1.9207      0.00000
    211      -1.8837      0.00000
    212      -1.8227      0.00000
    213      -1.7752      0.00000
    214      -1.6349      0.00000
    215      -1.5727      0.00000
    216      -1.5454      0.00000
    217      -1.5281      0.00000
    218      -1.4681      0.00000
    219      -1.4475      0.00000
    220      -1.2935      0.00000
    221      -1.1726      0.00000
    222      -1.1023      0.00000
    223      -1.0709      0.00000
    224      -1.0649      0.00000
    225      -1.0356      0.00000
    226      -1.0245      0.00000
    227      -0.9094      0.00000
    228      -0.8707      0.00000
    229      -0.7159      0.00000
    230      -0.6398      0.00000
    231      -0.6154      0.00000
    232      -0.5902      0.00000
    233      -0.5690      0.00000
    234      -0.5484      0.00000
    235      -0.5129      0.00000
    236      -0.3992      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.7908      2.00000
      2     -25.6567      2.00000
      3     -25.6073      2.00000
      4     -25.6021      2.00000
      5     -25.3406      2.00000
      6     -25.2576      2.00000
      7     -24.7902      2.00000
      8     -24.5164      2.00000
      9     -24.4776      2.00000
     10     -24.1404      2.00000
     11     -24.0082      2.00000
     12     -23.6527      2.00000
     13     -23.5855      2.00000
     14     -23.1731      2.00000
     15     -23.1583      2.00000
     16     -22.7295      2.00000
     17     -22.7035      2.00000
     18     -22.2766      2.00000
     19     -22.2536      2.00000
     20     -21.8297      2.00000
     21     -21.7977      2.00000
     22     -21.3663      2.00000
     23     -21.3622      2.00000
     24     -20.9605      2.00000
     25     -20.8629      2.00000
     26     -20.5308      2.00000
     27     -20.3817      2.00000
     28     -20.0639      2.00000
     29     -20.0033      2.00000
     30     -19.7853      2.00000
     31     -19.2652      2.00000
     32     -19.2486      2.00000
     33     -19.1498      2.00000
     34     -19.1264      2.00000
     35     -19.0558      2.00000
     36     -19.0018      2.00000
     37     -17.5033      2.00000
     38     -17.3872      2.00000
     39     -17.3632      2.00000
     40     -17.3362      2.00000
     41     -17.0674      2.00000
     42     -17.0484      2.00000
     43     -16.4361      2.00000
     44     -16.2427      2.00000
     45     -16.1834      2.00000
     46     -15.9089      2.00000
     47     -15.7412      2.00000
     48     -15.4301      2.00000
     49     -15.3082      2.00000
     50     -14.9208      2.00000
     51     -14.8994      2.00000
     52     -14.4874      2.00000
     53     -14.4432      2.00000
     54     -14.0279      2.00000
     55     -13.9990      2.00000
     56     -13.5723      2.00000
     57     -13.5513      2.00000
     58     -13.1130      2.00000
     59     -13.1118      2.00000
     60     -12.6990      2.00000
     61     -12.6211      2.00000
     62     -12.2651      2.00000
     63     -12.2432      2.00000
     64     -12.2246      2.00000
     65     -12.1524      2.00000
     66     -12.1452      2.00000
     67     -12.0857      2.00000
     68     -12.0413      2.00000
     69     -11.9834      2.00000
     70     -11.9254      2.00000
     71     -11.8857      2.00000
     72     -11.7960      2.00000
     73     -11.7896      2.00000
     74     -11.7581      2.00000
     75     -11.7512      2.00000
     76     -11.6658      2.00000
     77     -11.5713      2.00000
     78     -11.5369      2.00000
     79     -11.5140      2.00000
     80     -11.4872      2.00000
     81     -11.3409      2.00000
     82     -11.3344      2.00000
     83     -11.2444      2.00000
     84     -11.2065      2.00000
     85     -11.1145      2.00000
     86     -11.0483      2.00000
     87     -10.9554      2.00000
     88     -10.9187      2.00000
     89     -10.9129      2.00000
     90     -10.8269      2.00000
     91     -10.7754      2.00000
     92     -10.6842      2.00000
     93     -10.6603      2.00000
     94     -10.5957      2.00000
     95     -10.5651      2.00000
     96     -10.5529      2.00000
     97     -10.5417      2.00000
     98     -10.5369      2.00000
     99     -10.5216      2.00000
    100     -10.4266      2.00000
    101     -10.3282      2.00000
    102     -10.1895      2.00000
    103     -10.1558      2.00000
    104     -10.0871      2.00000
    105     -10.0651      2.00000
    106      -9.9538      2.00000
    107      -9.8925      2.00000
    108      -9.7200      2.00000
    109      -9.6856      2.00000
    110      -9.6575      2.00000
    111      -9.6353      2.00000
    112      -9.4731      2.00000
    113      -9.4654      2.00000
    114      -9.2378      2.00000
    115      -9.2354      2.00000
    116      -9.2105      2.00000
    117      -9.2051      2.00000
    118      -9.0314      2.00000
    119      -9.0105      2.00000
    120      -8.7969      2.00000
    121      -8.7767      2.00000
    122      -8.7663      2.00000
    123      -8.7491      2.00000
    124      -8.5869      2.00000
    125      -8.5512      2.00000
    126      -8.3462      2.00000
    127      -8.3256      2.00000
    128      -8.3166      2.00000
    129      -8.2969      2.00000
    130      -8.1407      2.00000
    131      -8.0940      2.00000
    132      -7.8987      2.00000
    133      -7.8723      2.00000
    134      -7.8682      2.00000
    135      -7.8419      2.00000
    136      -7.6775      2.00000
    137      -7.6693      2.00000
    138      -7.4388      2.00000
    139      -7.4325      2.00000
    140      -7.4080      2.00000
    141      -7.4062      2.00000
    142      -7.2889      2.00000
    143      -7.1321      2.00000
    144      -7.0214      2.00000
    145      -6.9965      2.00000
    146      -6.9440      2.00000
    147      -6.9144      2.00000
    148      -6.8311      2.00000
    149      -6.6757      2.00000
    150      -6.5941      2.00000
    151      -6.5650      2.00000
    152      -6.4702      2.00000
    153      -6.4490      2.00000
    154      -6.3955      2.00000
    155      -6.3121      2.00000
    156      -6.1541      2.00000
    157      -6.1164      2.00000
    158      -6.1007      2.00000
    159      -6.0625      2.00000
    160      -6.0146      2.00000
    161      -5.7948      2.00000
    162      -5.7682      2.00000
    163      -5.4822      2.00000
    164      -5.4298      2.00000
    165      -5.3831      2.00000
    166      -5.3494      2.00000
    167      -5.3135      2.00000
    168      -5.2560      2.00000
    169      -5.1885      2.00000
    170      -5.1397      2.00000
    171      -4.9408      2.00000
    172      -4.8137      2.00000
    173      -4.7492      2.00000
    174      -4.7330      2.00000
    175      -4.7094      2.00000
    176      -4.7044      2.00000
    177      -4.6820      2.00000
    178      -4.6557      2.00000
    179      -4.6539      2.00000
    180      -4.6204      2.00487
    181      -4.5892      1.67223
    182      -4.4465      0.00000
    183      -4.3426      0.00000
    184      -4.1989      0.00000
    185      -4.0223      0.00000
    186      -3.8713      0.00000
    187      -3.7874      0.00000
    188      -3.6799      0.00000
    189      -3.5836      0.00000
    190      -3.5349      0.00000
    191      -3.3497      0.00000
    192      -3.2124      0.00000
    193      -3.0322      0.00000
    194      -2.8993      0.00000
    195      -2.7896      0.00000
    196      -2.6862      0.00000
    197      -2.6544      0.00000
    198      -2.5912      0.00000
    199      -2.5242      0.00000
    200      -2.4300      0.00000
    201      -2.2853      0.00000
    202      -2.2029      0.00000
    203      -2.1607      0.00000
    204      -2.0805      0.00000
    205      -2.0018      0.00000
    206      -1.9740      0.00000
    207      -1.8259      0.00000
    208      -1.7539      0.00000
    209      -1.7209      0.00000
    210      -1.6007      0.00000
    211      -1.5942      0.00000
    212      -1.5599      0.00000
    213      -1.5124      0.00000
    214      -1.3873      0.00000
    215      -1.3063      0.00000
    216      -1.2934      0.00000
    217      -1.2188      0.00000
    218      -1.1418      0.00000
    219      -1.1234      0.00000
    220      -1.0989      0.00000
    221      -0.9229      0.00000
    222      -0.8608      0.00000
    223      -0.8416      0.00000
    224      -0.8073      0.00000
    225      -0.7414      0.00000
    226      -0.6910      0.00000
    227      -0.6709      0.00000
    228      -0.5622      0.00000
    229      -0.4959      0.00000
    230      -0.4118      0.00000
    231      -0.3889      0.00000
    232      -0.3453      0.00000
    233      -0.2667      0.00000
    234      -0.2345      0.00000
    235      -0.2265      0.00000
    236      -0.1496      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
 10.520  13.997   0.001  -0.002   0.000  -0.005   0.012   0.000
 13.997  18.622   0.002  -0.003   0.000  -0.007   0.016   0.000
  0.001   0.002  -4.595   0.009  -0.000   8.986  -0.014   0.000
 -0.002  -0.003   0.009  -4.624  -0.000  -0.014   9.031   0.000
  0.000   0.000  -0.000  -0.000  -4.593   0.000   0.000   8.983
 -0.005  -0.007   8.986  -0.014   0.000 -19.724   0.021  -0.000
  0.012   0.016  -0.014   9.031   0.000   0.021 -19.792  -0.000
  0.000   0.000   0.000   0.000   8.983  -0.000  -0.000 -19.720
 total augmentation occupancy for first ion, spin component:            1
  8.633  -3.885   0.355  -1.133   0.000   0.065  -0.212   0.000
 -3.885   1.870  -0.225   0.696   0.000  -0.039   0.128   0.000
  0.355  -0.225   1.312  -0.305   0.000   0.087  -0.047   0.000
 -1.133   0.696  -0.305   2.224   0.000  -0.047   0.233   0.000
  0.000   0.000   0.000   0.000   1.214   0.000   0.000   0.074
  0.065  -0.039   0.087  -0.047   0.000   0.007  -0.007   0.000
 -0.212   0.128  -0.047   0.233   0.000  -0.007   0.028   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      1.4976: real time      1.5093
    FORLOC:  cpu time      0.2099: real time      0.2117
    FORNL :  cpu time     39.2451: real time     39.4882
    STRESS:  cpu time     33.6096: real time     33.8809
    FORCOR:  cpu time      0.5362: real time      0.5399
    FORHAR:  cpu time      0.3021: real time      0.3039
    MIXING:  cpu time      0.0277: real time      0.0279
    OFIELD:  cpu time      0.0004: real time      0.0013

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

         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)   -6.80091

 E6    (eV) :    -5.0788
 E8    (eV) :    -1.7221
 % E8        : 25.32
    FORVDW:  cpu time      0.9129: real time      0.9184

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   144.32299   144.32299   144.32299
  Ewald  429480.29442429902.16694************    -0.00000 -2967.62782     0.00000
  Hartree435540.62090435279.69977************     0.00000  -864.18654    -0.00000
  E(xc)   -1408.03193 -1403.05571 -1359.86663     0.00000   -14.15908    -0.00000
  Local  ************************858227.30344     0.00000  3492.25390     0.00000
  n-local  -497.47201  -513.54132  -676.79418    -0.04685    53.12938    -0.00596
  augment    20.05633    20.06549    19.18819     0.00000     0.28328    -0.00000
  Kinetic  6294.34809  6206.86660  5299.62819     0.22145   296.11080     0.01893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.78106    -8.40874    -7.08560    -0.00000    -0.22441    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.21733     1.21369    14.10624     0.00000    -4.42048     0.00000
  in kB      -0.48784     0.48638     5.65298     0.00000    -1.77148     0.00000
  external pressure =        1.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3998.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-19.884255219 66.822824228     0.000000000  0.000000000  0.014964947

  length of vectors
     4.018630062 14.888182888 69.718530129     0.248841019  0.070078000  0.014964947


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.160E-14 -.408E+01 -.128E+04   0.449E-14 0.217E+01 0.129E+04   0.000E+00 0.164E+01 -.374E+01   0.223E-15 0.303E-03 -.218E-01
   -.125E-14 0.528E+02 -.945E+03   -.683E-14 -.544E+02 0.951E+03   0.000E+00 0.168E+01 -.563E+01   -.483E-14 0.158E-02 -.312E-01
   -.113E-14 0.258E+02 0.759E+03   -.926E-15 -.274E+02 -.753E+03   0.000E+00 0.163E+01 -.505E+01   -.141E-13 0.736E-03 -.333E-01
   0.443E-13 0.394E+02 0.441E+03   -.717E-14 -.410E+02 -.435E+03   0.000E+00 0.166E+01 -.547E+01   0.690E-14 -.341E-03 -.329E-01
   -.518E-14 0.491E+02 0.590E+03   -.130E-13 -.507E+02 -.584E+03   0.000E+00 0.172E+01 -.562E+01   -.955E-14 -.452E-03 -.321E-01
   0.404E-13 0.414E+02 0.279E+03   -.334E-14 -.430E+02 -.274E+03   0.000E+00 0.170E+01 -.558E+01   0.294E-14 -.781E-04 -.324E-01
   0.198E-14 0.408E+02 -.485E+03   -.879E-14 -.424E+02 0.491E+03   0.000E+00 0.168E+01 -.555E+01   -.682E-14 0.213E-03 -.320E-01
   -.155E-14 0.373E+02 0.429E+03   -.699E-14 -.389E+02 -.423E+03   0.000E+00 0.169E+01 -.558E+01   -.769E-14 0.263E-03 -.323E-01
   0.376E-13 0.367E+02 0.126E+03   -.528E-16 -.383E+02 -.121E+03   0.000E+00 0.168E+01 -.553E+01   -.353E-14 0.126E-03 -.325E-01
   0.460E-13 0.570E+02 -.113E+04   -.661E-14 -.581E+02 0.114E+04   0.000E+00 0.117E+01 -.393E+01   0.711E-14 0.146E-02 -.298E-01
   0.123E-14 0.359E+02 -.803E+03   0.348E-14 -.375E+02 0.808E+03   0.000E+00 0.167E+01 -.543E+01   -.660E-14 0.277E-03 -.332E-01
   0.501E-13 0.684E+02 -.123E+04   -.173E-14 -.696E+02 0.124E+04   0.000E+00 0.127E+01 -.428E+01   0.664E-14 0.741E-03 -.230E-01
   -.338E-14 0.353E+02 0.283E+03   -.352E-14 -.368E+02 -.277E+03   0.000E+00 0.166E+01 -.547E+01   -.766E-14 0.122E-03 -.328E-01
   -.370E-15 0.400E+02 0.129E+03   -.811E-14 -.416E+02 -.123E+03   0.000E+00 0.168E+01 -.553E+01   -.459E-14 -.131E-03 -.326E-01
   0.353E-13 0.399E+02 -.180E+03   -.421E-14 -.414E+02 0.185E+03   0.000E+00 0.168E+01 -.553E+01   0.727E-15 0.564E-04 -.323E-01
   0.373E-15 0.390E+02 -.266E+02   -.896E-14 -.405E+02 0.324E+02   0.000E+00 0.168E+01 -.555E+01   -.127E-14 0.584E-04 -.323E-01
   0.391E-13 0.379E+02 -.332E+03   -.704E-15 -.395E+02 0.338E+03   0.000E+00 0.169E+01 -.555E+01   -.610E-14 -.451E-04 -.321E-01
   0.478E-13 0.225E+02 -.947E+03   -.741E-14 -.241E+02 0.953E+03   0.000E+00 0.172E+01 -.556E+01   -.129E-14 -.170E-02 -.325E-01
   -.282E-15 0.344E+02 -.637E+03   -.186E-14 -.360E+02 0.643E+03   0.000E+00 0.170E+01 -.559E+01   -.332E-14 -.554E-03 -.321E-01
   0.246E-14 0.369E+02 -.179E+03   -.231E-14 -.385E+02 0.185E+03   0.000E+00 0.168E+01 -.553E+01   -.307E-15 -.615E-04 -.324E-01
   0.455E-13 0.359E+02 -.488E+03   -.809E-14 -.375E+02 0.494E+03   0.000E+00 0.168E+01 -.552E+01   -.998E-14 -.209E-03 -.326E-01
   0.181E-14 0.389E+02 -.334E+03   0.115E-14 -.405E+02 0.340E+03   0.000E+00 0.167E+01 -.550E+01   -.145E-13 0.561E-04 -.325E-01
   0.510E-13 0.426E+02 -.643E+03   -.506E-14 -.441E+02 0.649E+03   0.000E+00 0.164E+01 -.543E+01   0.190E-14 0.532E-03 -.323E-01
   0.363E-13 0.378E+02 -.255E+02   -.942E-14 -.394E+02 0.312E+02   0.000E+00 0.167E+01 -.550E+01   0.361E-14 -.606E-04 -.326E-01
   0.378E-13 0.285E+02 0.586E+03   0.309E-14 -.300E+02 -.580E+03   0.000E+00 0.168E+01 -.553E+01   -.182E-14 0.604E-03 -.324E-01
   0.432E-13 0.407E+02 -.786E+03   -.266E-15 -.423E+02 0.792E+03   0.000E+00 0.168E+01 -.557E+01   0.241E-14 -.613E-04 -.311E-01
   0.196E-14 0.910E+02 -.137E+04   0.136E-14 -.924E+02 0.137E+04   0.000E+00 0.997E+00 -.318E+01   -.517E-14 0.168E-02 -.932E-02
   -.527E-15 0.198E+02 0.875E+03   -.951E-14 -.215E+02 -.869E+03   0.000E+00 0.165E+01 -.544E+01   0.176E-15 0.158E-02 -.297E-01
   0.174E-14 0.296E+02 -.108E+04   -.309E-14 -.312E+02 0.108E+04   0.000E+00 0.176E+01 -.582E+01   -.110E-13 -.192E-02 -.292E-01
   0.422E-15 0.561E+02 -.141E+04   -.825E-15 -.575E+02 0.142E+04   0.000E+00 0.726E+00 -.296E+01   -.230E-14 -.260E-02 -.390E-03
   0.464E-13 0.647E+02 0.920E+03   -.561E-14 -.662E+02 -.914E+03   0.000E+00 0.130E+01 -.531E+01   0.679E-15 0.162E-02 -.282E-01
   0.521E-13 -.538E+01 0.104E+04   -.101E-13 0.341E+01 -.103E+04   0.000E+00 0.157E+01 -.530E+01   -.154E-14 0.176E-02 -.244E-01
   -.963E-15 0.866E+02 0.102E+04   -.972E-14 -.880E+02 -.101E+04   0.000E+00 0.115E+01 -.576E+01   -.581E-14 0.473E-02 -.242E-01
   0.429E-13 0.465E+02 0.726E+03   -.694E-15 -.481E+02 -.720E+03   0.000E+00 0.175E+01 -.572E+01   0.317E-14 0.162E-03 -.307E-01
   0.386E-13 -.215E+02 -.136E+04   -.176E-14 0.195E+02 0.136E+04   0.000E+00 0.168E+01 -.373E+01   0.741E-14 -.929E-03 -.123E-01
   0.403E-13 0.313E+02 0.111E+04   -.626E-14 -.334E+02 -.110E+04   0.000E+00 0.157E+01 -.550E+01   -.918E-14 0.299E-02 -.155E-01
   0.695E-14 0.100E+02 0.256E+03   0.325E-15 -.116E+02 -.251E+03   0.000E+00 0.173E+01 -.578E+01   -.271E-15 0.575E-03 -.613E-02
   -.115E-16 0.103E+02 -.150E+03   -.508E-14 -.120E+02 0.156E+03   0.000E+00 0.172E+01 -.574E+01   -.164E-14 0.898E-04 -.795E-02
   -.426E-15 0.964E+01 0.303E+01   -.239E-14 -.113E+02 0.241E+01   0.000E+00 0.172E+01 -.574E+01   -.691E-15 -.206E-04 -.813E-02
   0.548E-14 0.980E+01 -.739E+02   -.184E-14 -.114E+02 0.794E+02   0.000E+00 0.172E+01 -.574E+01   0.775E-15 0.301E-04 -.806E-02
   0.852E-14 0.107E+02 -.225E+03   -.376E-14 -.123E+02 0.230E+03   0.000E+00 0.172E+01 -.575E+01   0.250E-15 0.185E-04 -.761E-02
   0.851E-14 0.109E+02 -.190E+03   -.160E-14 -.125E+02 0.196E+03   0.000E+00 0.172E+01 -.574E+01   0.199E-15 0.198E-03 -.809E-02
   -.160E-15 0.945E+01 -.113E+03   -.268E-14 -.111E+02 0.118E+03   0.000E+00 0.172E+01 -.574E+01   -.220E-14 0.233E-04 -.813E-02
   0.761E-14 0.334E+01 -.265E+03   -.237E-15 -.499E+01 0.270E+03   0.000E+00 0.173E+01 -.574E+01   -.633E-15 -.512E-03 -.797E-02
   -.443E-15 0.803E+01 -.188E+03   -.741E-15 -.966E+01 0.193E+03   0.000E+00 0.172E+01 -.574E+01   -.183E-14 -.207E-03 -.795E-02
   0.792E-15 0.254E+02 -.360E+03   -.558E-15 -.269E+02 0.366E+03   0.000E+00 0.167E+01 -.565E+01   -.161E-14 0.123E-03 0.803E-03
   -.144E-16 0.956E+01 -.355E+02   -.488E-14 -.112E+02 0.409E+02   0.000E+00 0.172E+01 -.574E+01   0.659E-16 0.136E-04 -.806E-02
   0.592E-14 0.930E+01 -.112E+03   -.386E-14 -.109E+02 0.117E+03   0.000E+00 0.172E+01 -.574E+01   -.548E-15 -.223E-04 -.799E-02
   0.625E-14 0.139E+01 0.232E+03   -.215E-14 -.300E+01 -.227E+03   0.000E+00 0.172E+01 -.578E+01   0.406E-15 0.640E-03 -.805E-02
   0.476E-15 0.744E+01 -.294E+03   -.124E-14 -.911E+01 0.300E+03   0.000E+00 0.173E+01 -.575E+01   -.262E-14 -.441E-03 -.685E-02
   0.271E-14 -.471E+01 -.362E+03   0.399E-15 0.318E+01 0.368E+03   0.000E+00 0.174E+01 -.566E+01   0.533E-15 -.329E-03 -.706E-04
   0.132E-14 -.303E+01 -.350E+03   -.206E-14 0.154E+01 0.355E+03   0.000E+00 0.172E+01 -.567E+01   -.838E-15 -.235E-03 -.284E-02
   0.740E-14 0.835E+01 -.151E+03   -.911E-15 -.997E+01 0.157E+03   0.000E+00 0.172E+01 -.574E+01   -.211E-14 -.954E-04 -.815E-02
   -.160E-15 0.894E+01 -.738E+02   -.766E-15 -.106E+02 0.792E+02   0.000E+00 0.172E+01 -.574E+01   0.409E-15 -.329E-04 -.808E-02
   -.113E-15 0.683E+01 0.191E+03   -.550E-14 -.843E+01 -.185E+03   0.000E+00 0.171E+01 -.574E+01   0.490E-15 0.366E-03 -.809E-02
   0.658E-14 0.992E+01 0.411E+02   -.512E-15 -.115E+02 -.356E+02   0.000E+00 0.172E+01 -.574E+01   0.594E-15 -.138E-04 -.810E-02
   0.622E-14 0.918E+01 -.355E+02   -.109E-14 -.108E+02 0.409E+02   0.000E+00 0.172E+01 -.574E+01   0.757E-15 -.167E-04 -.813E-02
   -.651E-15 0.881E+01 0.415E+02   -.671E-15 -.104E+02 -.360E+02   0.000E+00 0.172E+01 -.574E+01   -.434E-15 0.151E-04 -.817E-02
   -.728E-15 0.182E+02 -.364E+03   -.947E-16 -.197E+02 0.369E+03   0.000E+00 0.170E+01 -.561E+01   -.629E-15 -.870E-03 0.281E-02
   0.748E-14 0.911E+01 0.277E+01   -.390E-14 -.107E+02 0.268E+01   0.000E+00 0.172E+01 -.574E+01   -.577E-15 0.157E-04 -.810E-02
   -.358E-15 0.933E+01 0.788E+02   -.518E-14 -.109E+02 -.733E+02   0.000E+00 0.172E+01 -.574E+01   -.603E-15 0.377E-04 -.809E-02
   0.689E-14 0.127E+02 0.200E+03   -.351E-14 -.143E+02 -.194E+03   0.000E+00 0.172E+01 -.574E+01   0.169E-14 0.114E-03 -.809E-02
   0.575E-14 0.781E+01 0.118E+03   -.387E-14 -.941E+01 -.112E+03   0.000E+00 0.172E+01 -.574E+01   0.299E-15 0.110E-03 -.814E-02
   0.117E-14 0.786E+01 -.231E+03   -.178E-14 -.949E+01 0.236E+03   0.000E+00 0.173E+01 -.574E+01   -.182E-14 0.131E-03 -.851E-02
   0.129E-13 0.181E+02 -.322E+03   -.205E-14 -.196E+02 0.327E+03   0.000E+00 0.168E+01 -.567E+01   0.568E-15 0.291E-03 -.614E-02
   0.733E-15 0.148E+02 -.265E+03   -.453E-14 -.164E+02 0.271E+03   0.000E+00 0.171E+01 -.575E+01   -.152E-14 0.662E-03 -.784E-02
   -.536E-16 0.110E+02 0.119E+03   -.225E-14 -.127E+02 -.113E+03   0.000E+00 0.173E+01 -.574E+01   -.816E-15 -.900E-04 -.812E-02
   0.208E-14 0.230E+02 -.342E+03   -.330E-14 -.246E+02 0.347E+03   0.000E+00 0.168E+01 -.567E+01   0.297E-15 0.950E-04 -.392E-02
   0.765E-14 0.111E+02 0.154E+03   -.663E-15 -.127E+02 -.149E+03   0.000E+00 0.172E+01 -.575E+01   0.200E-14 0.524E-05 -.792E-02
   0.580E-14 0.940E+01 0.806E+02   -.108E-14 -.110E+02 -.752E+02   0.000E+00 0.172E+01 -.574E+01   0.133E-14 -.505E-04 -.820E-02
   -.370E-15 0.180E+02 0.230E+03   -.226E-14 -.198E+02 -.225E+03   0.000E+00 0.173E+01 -.576E+01   -.782E-16 0.527E-03 -.749E-02
   0.352E-15 0.727E+01 0.159E+03   -.372E-14 -.885E+01 -.153E+03   0.000E+00 0.172E+01 -.572E+01   -.175E-14 0.154E-03 -.847E-02
   -.269E-15 -.690E+02 -.115E+04   0.299E-14 0.800E+02 0.111E+04   0.000E+00 -.105E+02 0.374E+02   0.495E-14 0.123E-02 -.377E-01
   0.770E-13 -.389E+02 -.533E+03   0.651E-14 0.500E+02 0.497E+03   0.000E+00 -.108E+02 0.370E+02   0.873E-14 -.135E-03 -.394E-01
   0.804E-13 -.254E+02 -.942E+03   0.121E-13 0.367E+02 0.905E+03   0.000E+00 -.111E+02 0.375E+02   0.138E-13 0.178E-02 -.402E-01
   0.677E-15 -.499E+02 -.906E+03   0.886E-14 0.609E+02 0.869E+03   0.000E+00 -.108E+02 0.368E+02   -.108E-13 -.189E-02 -.384E-01
   0.397E-14 0.122E+02 -.130E+04   0.266E-14 -.763E+00 0.126E+04   0.000E+00 -.109E+02 0.363E+02   0.314E-14 0.391E-02 -.282E-01
   0.935E-13 -.194E+02 -.109E+04   0.778E-14 0.305E+02 0.105E+04   0.000E+00 -.110E+02 0.371E+02   0.195E-13 0.791E-03 -.346E-01
   0.118E-14 -.286E+02 -.729E+03   0.109E-13 0.396E+02 0.692E+03   0.000E+00 -.109E+02 0.370E+02   -.135E-14 0.117E-02 -.394E-01
   0.746E-13 -.522E+02 -.734E+03   0.229E-15 0.632E+02 0.697E+03   0.000E+00 -.108E+02 0.370E+02   0.212E-14 -.130E-02 -.409E-01
   0.658E-13 -.405E+02 0.422E+03   0.607E-14 0.515E+02 -.458E+03   0.000E+00 -.108E+02 0.371E+02   0.102E-13 -.980E-04 -.409E-01
   0.453E-14 -.408E+02 -.547E+03   0.398E-14 0.519E+02 0.510E+03   0.000E+00 -.108E+02 0.371E+02   0.288E-14 0.244E-03 -.411E-01
   0.544E-16 0.329E+02 0.169E+04   0.752E-14 -.228E+02 -.173E+04   0.000E+00 -.943E+01 0.398E+02   -.106E-13 0.843E-02 0.523E-02
   0.469E-13 -.640E+02 0.175E+04   0.783E-14 0.770E+02 -.179E+04   0.000E+00 -.121E+02 0.409E+02   -.598E-14 -.414E-02 0.255E-01
   -.161E-14 -.819E+02 0.155E+04   0.544E-14 0.935E+02 -.158E+04   0.000E+00 -.113E+02 0.379E+02   0.165E-14 0.187E-03 -.215E-01
   0.913E-13 -.107E+03 0.170E+04   0.369E-14 0.120E+03 -.174E+04   0.000E+00 -.122E+02 0.408E+02   0.304E-14 -.886E-02 0.136E-01
   0.105E-14 -.655E+02 0.142E+04   0.140E-13 0.774E+02 -.146E+04   0.000E+00 -.116E+02 0.383E+02   -.175E-13 -.254E-02 -.325E-01
   0.759E-13 0.137E+02 0.160E+04   0.644E-14 -.317E+01 -.164E+04   0.000E+00 -.997E+01 0.396E+02   -.458E-14 0.521E-02 -.105E-01
   -.491E-14 -.184E+02 0.119E+04   0.355E-14 0.293E+02 -.122E+04   0.000E+00 -.107E+02 0.369E+02   -.115E-13 -.846E-03 -.388E-01
   0.738E-13 -.292E+02 0.135E+04   0.109E-13 0.402E+02 -.138E+04   0.000E+00 -.108E+02 0.367E+02   0.619E-14 0.698E-04 -.352E-01
   -.395E-14 -.434E+02 0.985E+03   0.150E-13 0.545E+02 -.102E+04   0.000E+00 -.109E+02 0.369E+02   -.644E-14 0.568E-03 -.402E-01
   0.591E-13 -.595E+02 0.118E+04   0.973E-14 0.706E+02 -.122E+04   0.000E+00 -.110E+02 0.370E+02   0.102E-14 0.934E-03 -.395E-01
   -.250E-14 -.455E+02 0.807E+03   0.129E-13 0.565E+02 -.844E+03   0.000E+00 -.109E+02 0.372E+02   -.598E-14 0.253E-03 -.413E-01
   0.756E-13 -.363E+02 -.350E+03   0.112E-13 0.473E+02 0.313E+03   0.000E+00 -.109E+02 0.371E+02   0.112E-13 0.419E-03 -.403E-01
   0.710E-13 -.361E+02 0.101E+04   0.394E-14 0.471E+02 -.104E+04   0.000E+00 -.108E+02 0.372E+02   0.161E-13 -.714E-03 -.409E-01
   0.605E-13 -.347E+02 0.800E+03   0.105E-13 0.457E+02 -.836E+03   0.000E+00 -.108E+02 0.369E+02   0.171E-13 -.120E-03 -.404E-01
   0.188E-14 -.394E+02 0.418E+03   0.139E-13 0.504E+02 -.455E+03   0.000E+00 -.108E+02 0.370E+02   0.584E-14 0.968E-04 -.405E-01
   0.666E-13 -.432E+02 0.610E+03   0.613E-14 0.543E+02 -.647E+03   0.000E+00 -.109E+02 0.370E+02   0.501E-14 0.260E-03 -.407E-01
   0.151E-14 -.418E+02 0.228E+03   0.694E-14 0.528E+02 -.265E+03   0.000E+00 -.109E+02 0.371E+02   0.120E-13 -.853E-05 -.406E-01
   0.763E-14 -.341E+02 -.139E+04   0.769E-14 0.453E+02 0.135E+04   0.000E+00 -.104E+02 0.360E+02   -.176E-14 -.187E-02 -.182E-01
   0.262E-14 -.391E+02 0.354E+02   0.301E-16 0.502E+02 -.722E+02   0.000E+00 -.108E+02 0.371E+02   -.888E-14 0.162E-04 -.406E-01
   0.694E-13 -.380E+02 0.228E+03   0.965E-14 0.491E+02 -.264E+03   0.000E+00 -.108E+02 0.370E+02   0.774E-14 0.133E-04 -.405E-01
   0.192E-14 -.381E+02 -.155E+03   0.112E-13 0.491E+02 0.118E+03   0.000E+00 -.109E+02 0.370E+02   0.285E-14 0.154E-03 -.401E-01
   0.661E-13 -.407E+02 0.365E+02   0.856E-14 0.517E+02 -.733E+02   0.000E+00 -.108E+02 0.370E+02   -.555E-15 -.378E-05 -.403E-01
   0.192E-14 -.435E+02 -.346E+03   0.875E-14 0.545E+02 0.309E+03   0.000E+00 -.108E+02 0.370E+02   0.113E-13 -.432E-03 -.403E-01
   0.730E-13 -.418E+02 -.157E+03   -.144E-14 0.528E+02 0.120E+03   0.000E+00 -.108E+02 0.371E+02   -.335E-15 -.145E-03 -.407E-01
   -.110E-14 -.365E+02 0.614E+03   0.214E-14 0.475E+02 -.650E+03   0.000E+00 -.108E+02 0.370E+02   -.885E-15 -.253E-03 -.408E-01
   0.937E-13 -.973E+02 -.128E+04   0.353E-14 0.108E+03 0.124E+04   0.000E+00 -.101E+02 0.371E+02   0.137E-13 -.137E-02 -.294E-01
 -----------------------------------------------------------------------------------------------
   0.222E-11 0.286E+03 -.947E+03   0.325E-13 0.341E-12 0.637E-11   0.000E+00 -.272E+03 0.953E+03   -.146E-13 0.148E-01 -.244E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -13.21767     44.41916         0.000000     -0.420415      0.932123
      0.00000     -7.44757     41.70592         0.000000     -0.025466      0.172346
      0.00000      1.95569     26.78310         0.000000     -0.151616      0.503360
      2.00932      3.62969     29.49634         0.000000     -0.035003      0.169915
      0.00000     -8.37345     28.13972         0.000000     -0.031465      0.137162
      2.00932     -6.69945     30.85296         0.000000     -0.027688      0.144994
      0.00000     -6.23651     37.63606         0.000000     -0.027562      0.154214
      0.00000     -3.81440     29.49634         0.000000     -0.026501      0.148597
      2.00932     -2.14041     32.20958         0.000000     -0.029588      0.157235
      2.00932    -10.33262     43.06254         0.000000     -0.087011      0.477450
      0.00000    -12.00661     40.34930         0.000000     -0.043458      0.176287
      2.00932     -5.77358     44.41916         0.000000     -0.074642      0.379647
      0.00000      0.74464     30.85296         0.000000     -0.034570      0.174952
      0.00000     -9.58450     32.20958         0.000000     -0.030888      0.155696
      2.00932     -7.91051     34.92282         0.000000     -0.030094      0.157142
      0.00000     -5.02546     33.56620         0.000000     -0.028692      0.152767
      2.00932     -3.35147     36.27944         0.000000     -0.028988      0.153790
      2.00932     -0.00348     41.70592         0.000000     -0.040191      0.154892
      0.00000     -1.67747     38.99268         0.000000     -0.028809      0.146496
      0.00000     -0.46642     34.92282         0.000000     -0.031096      0.158425
      2.00932      1.20758     37.63606         0.000000     -0.032872      0.158063
      0.00000    -10.79556     36.27944         0.000000     -0.032504      0.162228
      2.00932     -9.12156     38.99268         0.000000     -0.033610      0.177059
      2.00932      2.41863     33.56620         0.000000     -0.032546      0.162876
      2.00932     -0.92936     28.13972         0.000000     -0.025352      0.152368
      2.00932     -4.56252     40.34930         0.000000     -0.027329      0.155577
      0.00000     -8.65862     45.77578         0.000000     -0.535670      2.040191
      0.00000     -2.60335     25.42648         0.000000     -0.136903      0.526608
      0.00000     -2.88853     43.06254         0.000000     -0.032672      0.157768
      0.00000     -4.09958     47.13240         0.000000     -0.726821      2.402546
      2.00932      4.84074     25.42648         0.000000     -0.268372      1.012570
      2.00932      0.28170     24.06986         0.000000     -0.539268      1.904639
      0.00000     -7.16239     24.06986         0.000000     -0.356158      1.284337
      2.00932     -5.48840     26.78310         0.000000     -0.028706      0.137777
      2.00932     -1.21453     45.77578         0.000000     -0.523293      0.977375
      2.00932     -4.27734     22.71324         0.000000     -0.647820      2.043627
      2.00932     -4.58891     23.76029         0.000000     -0.034192     -0.208436
      0.00000     -6.54808     38.68311         0.000000     -0.025830     -0.328362
      0.00000     -9.89607     33.25663         0.000000     -0.030109     -0.341039
      2.00932     -8.22207     35.96987         0.000000     -0.026093     -0.341693
      2.00932     -4.87409     41.39635         0.000000     -0.022946     -0.330468
      2.00932     -9.43313     40.03973         0.000000     -0.007774     -0.386956
      0.00000    -11.10712     37.32649         0.000000     -0.026478     -0.349510
      2.00932     -0.31504     42.75296         0.000000     -0.050170     -0.314127
      0.00000     -1.98904     40.03973         0.000000     -0.040595     -0.306452
      0.00000     -8.97019     46.82282         0.000000      0.075395     -0.603190
      0.00000     -5.33703     34.61325         0.000000     -0.028257     -0.331656
      2.00932     -3.66303     37.32649         0.000000     -0.029974     -0.326594
      2.00932     -0.02987     25.11691         0.000000     -0.020117     -0.266617
      0.00000     -3.20009     44.10958         0.000000     -0.071897     -0.185320
      2.00932     -1.52610     46.82282         0.000000      0.072003     -0.517564
      0.00000    -13.52923     45.46620         0.000000      0.089649     -0.528574
      2.00932      0.89601     38.68311         0.000000     -0.034135     -0.336628
      0.00000     -0.77798     35.96987         0.000000     -0.030357     -0.332846
      0.00000     -2.91492     26.47353         0.000000     -0.021313     -0.294442
      2.00932     -7.01102     31.90001         0.000000     -0.031608     -0.329932
      2.00932      2.10707     34.61325         0.000000     -0.028676     -0.342195
      0.00000      0.43307     31.90001         0.000000     -0.024514     -0.343805
      0.00000     -4.41115     48.17944         0.000000      0.063306     -0.634840
      2.00932     -2.45198     33.25663         0.000000     -0.026816     -0.333034
      0.00000     -4.12597     30.54339         0.000000     -0.027267     -0.324232
      2.00932      4.52918     26.47353         0.000000     -0.105362     -0.365704
      2.00932     -1.24092     29.18677         0.000000     -0.016944     -0.336600
      0.00000    -12.31818     41.39635         0.000000     -0.030824     -0.366379
      2.00932    -10.64418     44.10958         0.000000      0.059501     -0.541260
      0.00000     -7.75914     42.75296         0.000000     -0.032147     -0.256971
      0.00000     -8.68501     29.18677         0.000000     -0.040565     -0.328637
      2.00932     -6.08514     45.46620         0.000000      0.018549     -0.394070
      2.00932     -5.79996     27.83015         0.000000     -0.036380     -0.299083
      2.00932      3.31812     30.54339         0.000000     -0.030621     -0.351897
      0.00000     -7.47396     25.11691         0.000000     -0.135247     -0.280422
      0.00000      1.64413     27.83015         0.000000      0.000766     -0.368335
      0.00000    -12.88685     43.30741         0.000000      0.321641     -0.243652
      2.00932     -4.23170     39.23755         0.000000      0.056168      0.173440
      2.00932    -10.00180     41.95079         0.000000      0.006371      0.229791
      0.00000     -2.55771     41.95079         0.000000      0.084194      0.115260
      0.00000     -8.32781     44.66403         0.000000      0.440449     -1.303980
      2.00932     -5.44276     43.30741         0.000000      0.025086      0.194254
      0.00000     -7.11675     40.59417         0.000000      0.055679      0.138549
      2.00932      0.32734     40.59417         0.000000      0.077058      0.172993
      2.00932      2.74945     32.45445         0.000000      0.061166      0.184172
      0.00000    -11.67579     39.23755         0.000000      0.065797      0.181466
      0.00000     -6.83157     22.95811         0.000000      0.521403     -1.160791
      2.00932     -3.94652     21.60149         0.000000      0.658283     -1.951529
      0.00000     -2.27253     24.31473         0.000000      0.181429     -0.369139
      2.00932      0.61252     22.95811         0.000000      0.612226     -1.805200
      0.00000      2.28651     25.67135         0.000000      0.157259     -0.288085
      2.00932      5.17156     24.31473         0.000000      0.441195     -0.843484
      0.00000     -8.04263     27.02797         0.000000      0.091882      0.162367
      2.00932     -5.15758     25.67135         0.000000      0.060349      0.121329
      0.00000     -3.48359     28.38459         0.000000      0.047048      0.169282
      2.00932     -0.59854     27.02797         0.000000      0.032909      0.159696
      0.00000      1.07546     29.74121         0.000000      0.050235      0.191188
      2.00932     -8.79074     37.88093         0.000000      0.052564      0.185534
      2.00932      3.96051     28.38459         0.000000      0.081358      0.192222
      2.00932     -6.36863     29.74121         0.000000      0.063704      0.170452
      0.00000     -4.69464     32.45445         0.000000      0.056926      0.175427
      2.00932     -1.80959     31.09783         0.000000      0.051408      0.177705
      0.00000     -0.13560     33.81107         0.000000      0.057878      0.180468
      0.00000     -3.76876     46.02065         0.000000      0.649243     -1.669892
      0.00000    -10.46474     35.16769         0.000000      0.060344      0.182227
      2.00932     -7.57969     33.81107         0.000000      0.059798      0.178465
      0.00000     -5.90570     36.52431         0.000000      0.056235      0.176134
      2.00932     -3.02065     35.16769         0.000000      0.057700      0.176493
      0.00000     -1.34665     37.88093         0.000000      0.063436      0.174030
      2.00932      1.53840     36.52431         0.000000      0.062412      0.180895
      0.00000     -9.25368     31.09783         0.000000      0.067728      0.179616
      2.00932     -0.88371     44.66403         0.000000      0.413121     -0.322933
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     14.167747      4.216938


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -716.29222365 eV

  energy  without entropy=     -716.29222365  energy(sigma->0) =     -716.29222365
 


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


    POTLOK:  cpu time      0.4173: real time      0.4201


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


 writing wavefunctions
     LOOP+:  cpu time   2194.0188: real time   2214.5133
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -4.583636;  360.000000 electrons
         Band energy:-0.441951E+04;  BLOECHL correction:   -0.002409

 total amount of memory used by VASP MPI-rank0   552394. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     105988. kBytes
   fftplans  :      55254. kBytes
   grid      :      99705. kBytes
   one-center:         43. kBytes
   wavefun   :     261404. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2282.163
                            User time (sec):     2199.612
                          System time (sec):       82.550
                         Elapsed time (sec):     2308.049
  
                   Maximum memory used (kb):      807524.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       391582
                          Major page faults:          115
                 Voluntary context switches:         2098
