 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  17:47:52
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.176  0.015-  43 1.09  74 1.16
   2  0.500  0.782  0.515-  46 1.09  69 1.16
   3  0.000  0.761  0.015-  48 1.09  68 1.16
   4  0.000  0.385  0.015-  54 1.09  84 1.16
   5  0.000  0.636  0.015-  52 1.09  95 1.16
   6  0.000  0.427  0.015-  59 1.09  86 1.16
   7  0.500  0.448  0.515-  60 1.09  87 1.16
   8  0.000  0.469  0.015-  63 1.09  88 1.16
   9  0.500  0.490  0.515-  45 1.09  72 1.16
  10  0.500  0.364  0.515-  51 1.09  83 1.16
  11  0.500  0.740  0.515-  61 1.09  67 1.16
  12  0.000  0.510  0.015-  35 1.09  90 1.16
  13  0.500  0.531  0.515-  36 1.09  91 1.16
  14  0.000  0.678  0.015-  42 1.09  70 1.16
  15  0.500  0.699  0.515-  41 1.09  66 1.16
  16  0.000  0.552  0.015-  39 1.09  92 1.16
  17  0.500  0.573  0.515-  40 1.09  93 1.16
  18  0.000  0.594  0.015-  53 1.09  94 1.16
  19  0.500  0.615  0.515-  64 1.09  73 1.16
  20  0.000  0.720  0.015-  62 1.09  65 1.16
  21  0.000  0.343  0.015-  50 1.09  82 1.16
  22  0.500  0.406  0.515-  55 1.09  85 1.16
  23  0.000  0.260  0.015-  58 1.09  78 1.16
  24  0.500  0.197  0.515-  38 1.09  75 1.16
  25  0.500  0.824  0.515-  37 1.09  96 1.16
  26  0.500  0.322  0.515-  47 1.09  81 1.16
  27  0.000  0.301  0.015-  49 1.09  80 1.16
  28  0.500  0.657  0.515-  57 1.09  71 1.16
  29  0.500  0.239  0.515-  33 1.09  77 1.16
  30  0.500  0.280  0.515-  56 1.09  79 1.16
  31  0.000  0.803  0.015-  44 1.09  89 1.16
  32  0.000  0.218  0.015-  34 1.09  76 1.16
  33  0.500  0.239  0.772-  29 1.09
  34  0.000  0.218  0.272-  32 1.09
  35  0.000  0.510  0.272-  12 1.09
  36  0.500  0.531  0.772-  13 1.09
  37  0.500  0.824  0.772-  25 1.09
  38  0.500  0.197  0.772-  24 1.09
  39  0.000  0.552  0.272-  16 1.09
  40  0.500  0.573  0.772-  17 1.09
  41  0.500  0.699  0.772-  15 1.09
  42  0.000  0.678  0.272-  14 1.09
  43  0.000  0.176  0.272-   1 1.09
  44  0.000  0.803  0.272-  31 1.09
  45  0.500  0.490  0.772-   9 1.09
  46  0.500  0.782  0.772-   2 1.09
  47  0.500  0.322  0.772-  26 1.09
  48  0.000  0.761  0.272-   3 1.09
  49  0.000  0.301  0.272-  27 1.09
  50  0.000  0.343  0.272-  21 1.09
  51  0.500  0.364  0.772-  10 1.09
  52  0.000  0.636  0.272-   5 1.09
  53  0.000  0.594  0.272-  18 1.09
  54  0.000  0.385  0.272-   4 1.09
  55  0.500  0.406  0.772-  22 1.09
  56  0.500  0.280  0.772-  30 1.09
  57  0.500  0.657  0.772-  28 1.09
  58  0.000  0.260  0.272-  23 1.09
  59  0.000  0.427  0.272-   6 1.09
  60  0.500  0.448  0.772-   7 1.09
  61  0.500  0.740  0.772-  11 1.09
  62  0.000  0.720  0.272-  20 1.09
  63  0.000  0.469  0.272-   8 1.09
  64  0.500  0.615  0.772-  19 1.09
  65  0.000  0.720  0.741-  20 1.16
  66  0.500  0.699  0.241-  15 1.16
  67  0.500  0.740  0.241-  11 1.16
  68  0.000  0.761  0.741-   3 1.16
  69  0.500  0.782  0.241-   2 1.16
  70  0.000  0.678  0.741-  14 1.16
  71  0.500  0.657  0.241-  28 1.16
  72  0.500  0.490  0.241-   9 1.16
  73  0.500  0.615  0.241-  19 1.16
  74  0.000  0.176  0.741-   1 1.16
  75  0.500  0.197  0.241-  24 1.16
  76  0.000  0.218  0.741-  32 1.16
  77  0.500  0.239  0.241-  29 1.16
  78  0.000  0.260  0.741-  23 1.16
  79  0.500  0.280  0.241-  30 1.16
  80  0.000  0.301  0.741-  27 1.16
  81  0.500  0.322  0.241-  26 1.16
  82  0.000  0.343  0.741-  21 1.16
  83  0.500  0.364  0.241-  10 1.16
  84  0.000  0.385  0.741-   4 1.16
  85  0.500  0.406  0.241-  22 1.16
  86  0.000  0.427  0.741-   6 1.16
  87  0.500  0.448  0.241-   7 1.16
  88  0.000  0.469  0.741-   8 1.16
  89  0.000  0.803  0.741-  31 1.16
  90  0.000  0.510  0.741-  12 1.16
  91  0.500  0.531  0.241-  13 1.16
  92  0.000  0.552  0.741-  16 1.16
  93  0.500  0.573  0.241-  17 1.16
  94  0.000  0.594  0.741-  18 1.16
  95  0.000  0.636  0.741-   5 1.16
  96  0.500  0.824  0.241-  25 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.0566344663
 C/A-ratio  =    28.3000346938
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (   0.0000000000, 113.7273701785,   0.0000000000)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1940.6438

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000113.727370178  0.000000000     0.000000000  0.008792958  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062113.727370178  4.246223031     0.248841019  0.008792958  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.175859162  0.014532289
     0.500000000  0.782316214  0.514532289
     0.000000000  0.761403902  0.014532289
     0.000000000  0.384982283  0.014532289
     0.000000000  0.635930029  0.014532289
     0.000000000  0.426806908  0.014532289
     0.500000000  0.447719220  0.514532289
     0.000000000  0.468631532  0.014532289
     0.500000000  0.489543844  0.514532289
     0.500000000  0.364069971  0.514532289
     0.500000000  0.740491590  0.514532289
     0.000000000  0.510456156  0.014532289
     0.500000000  0.531368468  0.514532289
     0.000000000  0.677754653  0.014532289
     0.500000000  0.698666965  0.514532289
     0.000000000  0.552280780  0.014532289
     0.500000000  0.573193092  0.514532289
     0.000000000  0.594105405  0.014532289
     0.500000000  0.615017717  0.514532289
     0.000000000  0.719579277  0.014532289
     0.000000000  0.343157659  0.014532289
     0.500000000  0.405894595  0.514532289
     0.000000000  0.259508410  0.014532289
     0.500000000  0.196771474  0.514532289
     0.500000000  0.824140838  0.514532289
     0.500000000  0.322245347  0.514532289
     0.000000000  0.301333035  0.014532289
     0.500000000  0.656842341  0.514532289
     0.500000000  0.238596098  0.514532289
     0.500000000  0.280420723  0.514532289
     0.000000000  0.803228526  0.014532289
     0.000000000  0.217683786  0.014532289
     0.500000000  0.238596098  0.771801134
     0.000000000  0.217683786  0.271801134
     0.000000000  0.510456156  0.271801134
     0.500000000  0.531368468  0.771801134
     0.500000000  0.824140838  0.771801134
     0.500000000  0.196771474  0.771801134
     0.000000000  0.552280780  0.271801134
     0.500000000  0.573193092  0.771801134
     0.500000000  0.698666965  0.771801134
     0.000000000  0.677754653  0.271801134
     0.000000000  0.175859162  0.271801134
     0.000000000  0.803228526  0.271801134
     0.500000000  0.489543844  0.771801134
     0.500000000  0.782316214  0.771801134
     0.500000000  0.322245347  0.771801134
     0.000000000  0.761403902  0.271801134
     0.000000000  0.301333035  0.271801134
     0.000000000  0.343157659  0.271801134
     0.500000000  0.364069971  0.771801134
     0.000000000  0.635930029  0.271801134
     0.000000000  0.594105405  0.271801134
     0.000000000  0.384982283  0.271801134
     0.500000000  0.405894595  0.771801134
     0.500000000  0.280420723  0.771801134
     0.500000000  0.656842341  0.771801134
     0.000000000  0.259508410  0.271801134
     0.000000000  0.426806908  0.271801134
     0.500000000  0.447719220  0.771801134
     0.500000000  0.740491590  0.771801134
     0.000000000  0.719579277  0.271801134
     0.000000000  0.468631532  0.271801134
     0.500000000  0.615017717  0.771801134
     0.000000000  0.719579277  0.741366530
     0.500000000  0.698666965  0.241366530
     0.500000000  0.740491590  0.241366530
     0.000000000  0.761403902  0.741366530
     0.500000000  0.782316214  0.241366530
     0.000000000  0.677754653  0.741366530
     0.500000000  0.656842341  0.241366530
     0.500000000  0.489543844  0.241366530
     0.500000000  0.615017717  0.241366530
     0.000000000  0.175859162  0.741366530
     0.500000000  0.196771474  0.241366530
     0.000000000  0.217683786  0.741366530
     0.500000000  0.238596098  0.241366530
     0.000000000  0.259508410  0.741366530
     0.500000000  0.280420723  0.241366530
     0.000000000  0.301333035  0.741366530
     0.500000000  0.322245347  0.241366530
     0.000000000  0.343157659  0.741366530
     0.500000000  0.364069971  0.241366530
     0.000000000  0.384982283  0.741366530
     0.500000000  0.405894595  0.241366530
     0.000000000  0.426806908  0.741366530
     0.500000000  0.447719220  0.241366530
     0.000000000  0.468631532  0.741366530
     0.000000000  0.803228526  0.741366530
     0.000000000  0.510456156  0.741366530
     0.500000000  0.531368468  0.241366530
     0.000000000  0.552280780  0.741366530
     0.500000000  0.573193092  0.241366530
     0.000000000  0.594105405  0.741366530
     0.000000000  0.635930029  0.741366530
     0.500000000  0.824140838  0.241366530

  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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.008792958  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.049768204  0.008792958  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      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  0.000000  0.047101      2.000000
  0.049768  0.000000  0.047101      4.000000
  0.099536  0.000000  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.049768  0.000000  0.094201      4.000000
  0.099536  0.000000  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   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=  12129
   dimension x,y,z NGX =    40 NGY = 1120 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF= 2240 NGZF=   84
   support grid    NGXF=    80 NGYF= 2240 NGZF=   84
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.37, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.74, 32.89 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.   9.83278.19 10.39*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 =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  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 =  0.12E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.22       136.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.897724  1.696453 10.965051  0.805909
  Thomas-Fermi vector in A             =   2.020344
 
 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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    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           52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1940.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000113.727370178  0.000000000     0.000000000  0.008792958  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062113.727370178  4.246223031     0.248841019  0.008792958  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1940.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000113.727370178  0.000000000     0.000000000  0.008792958  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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  0.00000000  0.04710068       0.080
   0.04976820  0.00000000  0.04710068       0.160
   0.09953641  0.00000000  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.04976820  0.00000000  0.09420136       0.160
   0.09953641  0.00000000  0.09420136       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  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.17585916  0.01453229
   0.50000000  0.78231621  0.51453229
   0.00000000  0.76140390  0.01453229
   0.00000000  0.38498228  0.01453229
   0.00000000  0.63593003  0.01453229
   0.00000000  0.42680691  0.01453229
   0.50000000  0.44771922  0.51453229
   0.00000000  0.46863153  0.01453229
   0.50000000  0.48954384  0.51453229
   0.50000000  0.36406997  0.51453229
   0.50000000  0.74049159  0.51453229
   0.00000000  0.51045616  0.01453229
   0.50000000  0.53136847  0.51453229
   0.00000000  0.67775465  0.01453229
   0.50000000  0.69866697  0.51453229
   0.00000000  0.55228078  0.01453229
   0.50000000  0.57319309  0.51453229
   0.00000000  0.59410540  0.01453229
   0.50000000  0.61501772  0.51453229
   0.00000000  0.71957928  0.01453229
   0.00000000  0.34315766  0.01453229
   0.50000000  0.40589460  0.51453229
   0.00000000  0.25950841  0.01453229
   0.50000000  0.19677147  0.51453229
   0.50000000  0.82414084  0.51453229
   0.50000000  0.32224535  0.51453229
   0.00000000  0.30133303  0.01453229
   0.50000000  0.65684234  0.51453229
   0.50000000  0.23859610  0.51453229
   0.50000000  0.28042072  0.51453229
   0.00000000  0.80322853  0.01453229
   0.00000000  0.21768379  0.01453229
   0.50000000  0.23859610  0.77180113
   0.00000000  0.21768379  0.27180113
   0.00000000  0.51045616  0.27180113
   0.50000000  0.53136847  0.77180113
   0.50000000  0.82414084  0.77180113
   0.50000000  0.19677147  0.77180113
   0.00000000  0.55228078  0.27180113
   0.50000000  0.57319309  0.77180113
   0.50000000  0.69866697  0.77180113
   0.00000000  0.67775465  0.27180113
   0.00000000  0.17585916  0.27180113
   0.00000000  0.80322853  0.27180113
   0.50000000  0.48954384  0.77180113
   0.50000000  0.78231621  0.77180113
   0.50000000  0.32224535  0.77180113
   0.00000000  0.76140390  0.27180113
   0.00000000  0.30133303  0.27180113
   0.00000000  0.34315766  0.27180113
   0.50000000  0.36406997  0.77180113
   0.00000000  0.63593003  0.27180113
   0.00000000  0.59410540  0.27180113
   0.00000000  0.38498228  0.27180113
   0.50000000  0.40589460  0.77180113
   0.50000000  0.28042072  0.77180113
   0.50000000  0.65684234  0.77180113
   0.00000000  0.25950841  0.27180113
   0.00000000  0.42680691  0.27180113
   0.50000000  0.44771922  0.77180113
   0.50000000  0.74049159  0.77180113
   0.00000000  0.71957928  0.27180113
   0.00000000  0.46863153  0.27180113
   0.50000000  0.61501772  0.77180113
   0.00000000  0.71957928  0.74136653
   0.50000000  0.69866697  0.24136653
   0.50000000  0.74049159  0.24136653
   0.00000000  0.76140390  0.74136653
   0.50000000  0.78231621  0.24136653
   0.00000000  0.67775465  0.74136653
   0.50000000  0.65684234  0.24136653
   0.50000000  0.48954384  0.24136653
   0.50000000  0.61501772  0.24136653
   0.00000000  0.17585916  0.74136653
   0.50000000  0.19677147  0.24136653
   0.00000000  0.21768379  0.74136653
   0.50000000  0.23859610  0.24136653
   0.00000000  0.25950841  0.74136653
   0.50000000  0.28042072  0.24136653
   0.00000000  0.30133303  0.74136653
   0.50000000  0.32224535  0.24136653
   0.00000000  0.34315766  0.74136653
   0.50000000  0.36406997  0.24136653
   0.00000000  0.38498228  0.74136653
   0.50000000  0.40589460  0.24136653
   0.00000000  0.42680691  0.74136653
   0.50000000  0.44771922  0.24136653
   0.00000000  0.46863153  0.74136653
   0.00000000  0.80322853  0.74136653
   0.00000000  0.51045616  0.74136653
   0.50000000  0.53136847  0.24136653
   0.00000000  0.55228078  0.74136653
   0.50000000  0.57319309  0.24136653
   0.00000000  0.59410540  0.74136653
   0.00000000  0.63593003  0.74136653
   0.50000000  0.82414084  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 20.00000000  0.06170734
   2.00931503 88.97076565  2.18481886
   0.00000000 86.59246339  0.06170734
   0.00000000 43.78302264  0.06170734
   0.00000000 72.32264980  0.06170734
   0.00000000 48.53962717  0.06170734
   2.00931503 50.91792943  2.18481886
   0.00000000 53.29623169  0.06170734
   2.00931503 55.67453396  2.18481886
   2.00931503 41.40472037  2.18481886
   2.00931503 84.21416112  2.18481886
   0.00000000 58.05283622  0.06170734
   2.00931503 60.43113848  2.18481886
   0.00000000 77.07925433  0.06170734
   2.00931503 79.45755660  2.18481886
   0.00000000 62.80944075  0.06170734
   2.00931503 65.18774301  2.18481886
   0.00000000 67.56604528  0.06170734
   2.00931503 69.94434754  2.18481886
   0.00000000 81.83585886  0.06170734
   0.00000000 39.02641811  0.06170734
   2.00931503 46.16132490  2.18481886
   0.00000000 29.51320906  0.06170734
   2.00931503 22.37830226  2.18481886
   2.00931503 93.72737018  2.18481886
   2.00931503 36.64811585  2.18481886
   0.00000000 34.26981358  0.06170734
   2.00931503 74.70095207  2.18481886
   2.00931503 27.13490679  2.18481886
   2.00931503 31.89151132  2.18481886
   0.00000000 91.34906791  0.06170734
   0.00000000 24.75660453  0.06170734
   2.00931503 27.13490679  3.27723975
   0.00000000 24.75660453  1.15412824
   0.00000000 58.05283622  1.15412824
   2.00931503 60.43113848  3.27723975
   2.00931503 93.72737018  3.27723975
   2.00931503 22.37830226  3.27723975
   0.00000000 62.80944075  1.15412824
   2.00931503 65.18774301  3.27723975
   2.00931503 79.45755660  3.27723975
   0.00000000 77.07925433  1.15412824
   0.00000000 20.00000000  1.15412824
   0.00000000 91.34906791  1.15412824
   2.00931503 55.67453396  3.27723975
   2.00931503 88.97076565  3.27723975
   2.00931503 36.64811585  3.27723975
   0.00000000 86.59246339  1.15412824
   0.00000000 34.26981358  1.15412824
   0.00000000 39.02641811  1.15412824
   2.00931503 41.40472037  3.27723975
   0.00000000 72.32264980  1.15412824
   0.00000000 67.56604528  1.15412824
   0.00000000 43.78302264  1.15412824
   2.00931503 46.16132490  3.27723975
   2.00931503 31.89151132  3.27723975
   2.00931503 74.70095207  3.27723975
   0.00000000 29.51320906  1.15412824
   0.00000000 48.53962717  1.15412824
   2.00931503 50.91792943  3.27723975
   2.00931503 84.21416112  3.27723975
   0.00000000 81.83585886  1.15412824
   0.00000000 53.29623169  1.15412824
   2.00931503 69.94434754  3.27723975
   0.00000000 81.83585886  3.14800763
   2.00931503 79.45755660  1.02489612
   2.00931503 84.21416112  1.02489612
   0.00000000 86.59246339  3.14800763
   2.00931503 88.97076565  1.02489612
   0.00000000 77.07925433  3.14800763
   2.00931503 74.70095207  1.02489612
   2.00931503 55.67453396  1.02489612
   2.00931503 69.94434754  1.02489612
   0.00000000 20.00000000  3.14800763
   2.00931503 22.37830226  1.02489612
   0.00000000 24.75660453  3.14800763
   2.00931503 27.13490679  1.02489612
   0.00000000 29.51320906  3.14800763
   2.00931503 31.89151132  1.02489612
   0.00000000 34.26981358  3.14800763
   2.00931503 36.64811585  1.02489612
   0.00000000 39.02641811  3.14800763
   2.00931503 41.40472037  1.02489612
   0.00000000 43.78302264  3.14800763
   2.00931503 46.16132490  1.02489612
   0.00000000 48.53962717  3.14800763
   2.00931503 50.91792943  1.02489612
   0.00000000 53.29623169  3.14800763
   0.00000000 91.34906791  3.14800763
   0.00000000 58.05283622  3.14800763
   2.00931503 60.43113848  1.02489612
   0.00000000 62.80944075  3.14800763
   2.00931503 65.18774301  1.02489612
   0.00000000 67.56604528  3.14800763
   0.00000000 72.32264980  3.14800763
   2.00931503 93.72737018  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  119091
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  119090
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  119210
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  119045
 k-point   5 :   0.2000 0.0000 0.2000  plane waves:  118984
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:  119101
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  118758
 k-point   8 :   0.2000 0.0000 0.4000  plane waves:  118754
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:  118974

 maximum and minimum number of plane-waves per node :     29862    29667

 maximum number of plane-waves:    119210
 maximum index in each direction: 
   IXMAX=    9   IYMAX=  278   IZMAX=   10
   IXMIN=  -10   IYMIN= -278   IZMIN=  -10


 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   482577. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      97188. kBytes
   fftplans  :      46503. kBytes
   grid      :      80281. kBytes
   one-center:         73. kBytes
   wavefun   :     228532. kBytes
 
     INWAV:  cpu time     10.3328: real time     10.3938
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY =557   NGZ = 21
  (NGX  = 80   NGY  =***   NGZ  = 84)
  gives a total of 222243 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     320.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          842 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.142
 Maximum number of real-space cells 7x 1x 7
 Maximum number of reciprocal cells 1x21x 1

    FEWALD:  cpu time      0.0045: real time      0.0046


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




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


    POTLOK:  cpu time      0.6944: real time      0.6988
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time    108.3724: real time    109.2954
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      3.3616: real time      3.3884
    MIXING:  cpu time      0.0281: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time    112.4718: real time    113.4264

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) :-0.6977633E+03  (-0.2234415E+02)
 number of electron     320.0000007 magnetization 
 augmentation part       10.9147984 magnetization 

 Broyden mixing:
  rms(total) = 0.47005E+01    rms(broyden)= 0.47005E+01
  rms(prec ) = 0.47107E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568099.91178057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1084.16697750
  PAW double counting   =     10098.84177370   -10155.45833960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4247.05134325
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -697.76332158 eV

  energy without entropy =     -697.76332158  energy(sigma->0) =     -697.76332158


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




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


    POTLOK:  cpu time      0.7009: real time      0.7046
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time    108.7803: real time    109.7336
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      3.3388: real time      3.3631
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time    112.8553: real time    113.8367

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.4838752E+02  (-0.9658395E+01)
 number of electron     320.0000005 magnetization 
 augmentation part        9.9213962 magnetization 

 Broyden mixing:
  rms(total) = 0.25607E+01    rms(broyden)= 0.25607E+01
  rms(prec ) = 0.25642E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4640
  1.4640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568603.39655994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1117.33139415
  PAW double counting   =     16014.88883839   -16077.70978043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3722.13908382
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -649.37580100 eV

  energy without entropy =     -649.37580100  energy(sigma->0) =     -649.37580100


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




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


    POTLOK:  cpu time      0.6913: real time      0.6957
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    110.7071: real time    111.6546
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.3411: real time      3.3643
    MIXING:  cpu time      0.0276: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time    114.7759: real time    115.7511

 eigenvalue-minimisations  :  4252
 total energy-change (2. order) : 0.9287237E+01  (-0.3166027E+01)
 number of electron     320.0000006 magnetization 
 augmentation part        9.8053917 magnetization 

 Broyden mixing:
  rms(total) = 0.11243E+01    rms(broyden)= 0.11243E+01
  rms(prec ) = 0.11251E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5286
  0.9964  2.0608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568865.76309339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1135.44913727
  PAW double counting   =     23037.55629066   -23103.99296466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3464.98732416
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.08856364 eV

  energy without entropy =     -640.08856364  energy(sigma->0) =     -640.08856364


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




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


    POTLOK:  cpu time      0.6916: real time      0.6958
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    116.7948: real time    117.7923
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      3.3545: real time      3.3774
    MIXING:  cpu time      0.0268: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time    120.8771: real time    121.9019

 eigenvalue-minimisations  :  4572
 total energy-change (2. order) : 0.2327180E+00  (-0.4333423E+00)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4712382 magnetization 

 Broyden mixing:
  rms(total) = 0.34619E+00    rms(broyden)= 0.34619E+00
  rms(prec ) = 0.34658E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4718
  2.1279  0.8906  1.3971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568948.43689654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.75273872
  PAW double counting   =     27710.38206804   -27778.01776538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3387.18538111
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.85584562 eV

  energy without entropy =     -639.85584562  energy(sigma->0) =     -639.85584562


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




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


    POTLOK:  cpu time      0.6934: real time      0.6978
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    113.7363: real time    114.7802
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.3377: real time      3.3658
    MIXING:  cpu time      0.0281: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time    117.8046: real time    118.8813

 eigenvalue-minimisations  :  4388
 total energy-change (2. order) : 0.7184156E-01  (-0.4515792E-01)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4565510 magnetization 

 Broyden mixing:
  rms(total) = 0.10685E+00    rms(broyden)= 0.10685E+00
  rms(prec ) = 0.10702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4689
  2.2621  1.0141  1.0141  1.5851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568933.15243300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.02166096
  PAW double counting   =     28668.02179358   -28735.09875377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3402.22566246
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78400405 eV

  energy without entropy =     -639.78400405  energy(sigma->0) =     -639.78400405


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




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


    POTLOK:  cpu time      0.6923: real time      0.6971
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    122.1056: real time    123.1099
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      3.3486: real time      3.3727
    MIXING:  cpu time      0.0284: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time    126.1847: real time    127.2188

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) :-0.7478715E-02  (-0.5628390E-02)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4839616 magnetization 

 Broyden mixing:
  rms(total) = 0.42732E-01    rms(broyden)= 0.42732E-01
  rms(prec ) = 0.42917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4386
  2.2380  1.5933  1.5933  0.8841  0.8841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568933.90221394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.10556017
  PAW double counting   =     28959.95198271   -29026.79259334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3401.80360901
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79148277 eV

  energy without entropy =     -639.79148277  energy(sigma->0) =     -639.79148277


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




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


    POTLOK:  cpu time      0.6965: real time      0.7008
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    115.3177: real time    116.5411
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      3.3465: real time      3.3702
    MIXING:  cpu time      0.0278: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time    119.3973: real time    120.6489

 eigenvalue-minimisations  :  4492
 total energy-change (2. order) :-0.1456945E-02  (-0.4102708E-03)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4802749 magnetization 

 Broyden mixing:
  rms(total) = 0.21250E-01    rms(broyden)= 0.21250E-01
  rms(prec ) = 0.21531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5496
  2.5826  2.2977  1.5031  0.9274  0.9274  1.0593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568938.90162894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.33458688
  PAW double counting   =     28926.01174976   -28992.80398220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3397.08305585
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79293971 eV

  energy without entropy =     -639.79293971  energy(sigma->0) =     -639.79293971


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




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


    POTLOK:  cpu time      0.6954: real time      0.6992
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    119.8255: real time    120.8646
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      3.3451: real time      3.3681
    MIXING:  cpu time      0.0285: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time    123.9040: real time    124.9700

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.3779457E-03  (-0.1512555E-03)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4784735 magnetization 

 Broyden mixing:
  rms(total) = 0.46759E-02    rms(broyden)= 0.46759E-02
  rms(prec ) = 0.56131E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5062
  2.7004  2.3289  1.4006  1.4006  0.9163  0.9163  0.8801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568943.30489239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.46268220
  PAW double counting   =     28915.79523694   -28982.51667699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3392.87905805
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79331766 eV

  energy without entropy =     -639.79331766  energy(sigma->0) =     -639.79331766


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




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


    POTLOK:  cpu time      0.6961: real time      0.7002
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    125.3831: real time    126.4685
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      3.3368: real time      3.3622
    MIXING:  cpu time      0.0363: real time      0.0366
    --------------------------------------------
      LOOP:  cpu time    129.4616: real time    130.5769

 eigenvalue-minimisations  :  4964
 total energy-change (2. order) : 0.3099702E-03  (-0.2924518E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4796018 magnetization 

 Broyden mixing:
  rms(total) = 0.35807E-02    rms(broyden)= 0.35807E-02
  rms(prec ) = 0.46522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4723
  2.6768  2.3766  1.5879  1.5879  0.9107  0.9107  0.8641  0.8641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568944.97683615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.46368524
  PAW double counting   =     28910.87887751   -28977.59750443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3391.21062051
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79300769 eV

  energy without entropy =     -639.79300769  energy(sigma->0) =     -639.79300769


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




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


    POTLOK:  cpu time      0.6946: real time      0.6990
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    121.1272: real time    122.1515
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      3.3488: real time      3.3718
    MIXING:  cpu time      0.0292: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time    125.2092: real time    126.2611

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) : 0.3626310E-03  (-0.4835901E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4797348 magnetization 

 Broyden mixing:
  rms(total) = 0.27593E-02    rms(broyden)= 0.27593E-02
  rms(prec ) = 0.39666E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5705
  3.0390  2.5533  2.2532  1.4621  1.1952  0.9294  0.9294  0.8864  0.8864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568947.04207527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.47245216
  PAW double counting   =     28907.44956978   -28974.17373832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3389.14824404
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79264506 eV

  energy without entropy =     -639.79264506  energy(sigma->0) =     -639.79264506


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




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


    POTLOK:  cpu time      0.6966: real time      0.7002
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    126.2401: real time    127.3130
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      3.3530: real time      3.3757
    MIXING:  cpu time      0.0302: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time    130.3286: real time    131.4281

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.7674610E-03  (-0.1678345E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4795016 magnetization 

 Broyden mixing:
  rms(total) = 0.23023E-02    rms(broyden)= 0.23023E-02
  rms(prec ) = 0.34685E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5763
  3.2887  2.5974  2.3612  1.5112  1.5112  0.8875  0.8875  0.9360  0.8913  0.8913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568951.83391825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49407782
  PAW double counting   =     28903.57653767   -28970.30778363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3384.37018186
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79187760 eV

  energy without entropy =     -639.79187760  energy(sigma->0) =     -639.79187760


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




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


    POTLOK:  cpu time      0.6972: real time      0.7013
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time    121.8616: real time    122.9166
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      3.3516: real time      3.3756
    MIXING:  cpu time      0.0312: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time    125.9510: real time    127.0343

 eigenvalue-minimisations  :  4760
 total energy-change (2. order) : 0.5509110E-03  (-0.2435070E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4792034 magnetization 

 Broyden mixing:
  rms(total) = 0.19483E-02    rms(broyden)= 0.19483E-02
  rms(prec ) = 0.30543E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7857
  5.3149  2.6515  2.4185  2.1705  1.4852  1.0638  0.9344  0.9344  0.8965  0.8865
  0.8865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568956.47375242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50238884
  PAW double counting   =     28905.03781666   -28971.77003651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3379.73713390
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79132669 eV

  energy without entropy =     -639.79132669  energy(sigma->0) =     -639.79132669


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




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


    POTLOK:  cpu time      0.6987: real time      0.7036
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    128.7745: real time    129.8354
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.3533: real time      3.3767
    MIXING:  cpu time      0.0316: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time    132.8671: real time    133.9564

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) : 0.9952990E-03  (-0.3889290E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4792463 magnetization 

 Broyden mixing:
  rms(total) = 0.14273E-02    rms(broyden)= 0.14273E-02
  rms(prec ) = 0.24230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9815
  7.7483  2.7613  2.5261  2.3146  1.4620  1.4620  1.0523  0.9104  0.9104  0.8800
  0.8752  0.8752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568965.93527400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50408210
  PAW double counting   =     28905.28870541   -28972.01691321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3370.28032232
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.79033139 eV

  energy without entropy =     -639.79033139  energy(sigma->0) =     -639.79033139


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




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


    POTLOK:  cpu time      0.7017: real time      0.7058
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    120.3664: real time    121.3791
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.3417: real time      3.3701
    MIXING:  cpu time      0.0325: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time    124.4513: real time    125.4967

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) : 0.5014375E-03  (-0.6169680E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4793741 magnetization 

 Broyden mixing:
  rms(total) = 0.17086E-02    rms(broyden)= 0.17085E-02
  rms(prec ) = 0.24521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8537
  7.8351  2.7339  2.5047  2.2898  1.4937  1.4937  1.0942  0.9195  0.9195  0.8665
  0.8827  0.8827  0.1817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568970.81694040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50213038
  PAW double counting   =     28905.96608578   -28972.69209619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3365.39840016
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78982995 eV

  energy without entropy =     -639.78982995  energy(sigma->0) =     -639.78982995


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




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


    POTLOK:  cpu time      0.6985: real time      0.7028
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    118.9674: real time    120.0376
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.3620: real time      3.3859
    MIXING:  cpu time      0.0334: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time    123.0702: real time    124.1688

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) : 0.2596492E-04  (-0.1461143E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4792458 magnetization 

 Broyden mixing:
  rms(total) = 0.20409E-02    rms(broyden)= 0.20408E-02
  rms(prec ) = 0.26752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7557
  7.9347  2.7304  2.5157  2.2854  1.5217  1.5217  1.1044  0.9227  0.9227  0.8618
  0.8830  0.8830  0.3193  0.1737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568971.84575687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50436416
  PAW double counting   =     28905.71156622   -28972.43836458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3364.37100356
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78980399 eV

  energy without entropy =     -639.78980399  energy(sigma->0) =     -639.78980399


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




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


    POTLOK:  cpu time      0.6966: real time      0.7003
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    118.3086: real time    119.2798
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      3.3488: real time      3.3717
    MIXING:  cpu time      0.0337: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time    122.3970: real time    123.3950

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) : 0.4201644E-04  (-0.8080248E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4792323 magnetization 

 Broyden mixing:
  rms(total) = 0.21392E-02    rms(broyden)= 0.21392E-02
  rms(prec ) = 0.27404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6802
  7.9046  2.7274  2.5273  2.2829  1.5011  1.5011  1.0992  0.9225  0.9225  0.8832
  0.8832  0.8630  0.3886  0.3985  0.3985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568972.34697164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50465068
  PAW double counting   =     28905.83720355   -28972.56390430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3363.87013089
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78976197 eV

  energy without entropy =     -639.78976197  energy(sigma->0) =     -639.78976197


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




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


    POTLOK:  cpu time      0.6955: real time      0.6997
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    121.9981: real time    123.2569
       DOS:  cpu time      0.0023: real time      0.0025
    CHARGE:  cpu time      3.3450: real time      3.3751
    MIXING:  cpu time      0.0342: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time    126.0822: real time    127.3756

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1747434E-05  (-0.8821272E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4792163 magnetization 

 Broyden mixing:
  rms(total) = 0.26324E-02    rms(broyden)= 0.26324E-02
  rms(prec ) = 0.31370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7830
  8.1894  2.7721  2.4928  2.2153  1.3903  1.3903  1.7430  1.4635  1.1412  0.9323
  0.9323  0.9049  0.8881  0.8881  0.5919  0.5919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568972.58060713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50485635
  PAW double counting   =     28905.75002119   -28972.47685089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3363.63657038
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78976022 eV

  energy without entropy =     -639.78976022  energy(sigma->0) =     -639.78976022


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




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


    POTLOK:  cpu time      0.6970: real time      0.7020
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    118.9917: real time    119.9908
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.3444: real time      3.3696
    MIXING:  cpu time      0.0344: real time      0.0349
    --------------------------------------------
      LOOP:  cpu time    123.0765: real time    124.1063

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) : 0.1777733E-03  (-0.1430986E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790991 magnetization 

 Broyden mixing:
  rms(total) = 0.17790E-02    rms(broyden)= 0.17790E-02
  rms(prec ) = 0.23504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9623
 11.2125  3.0680  2.4351  2.4351  1.1954  1.1954  1.7119  1.7119  1.4433  1.1736
  0.9271  0.9271  0.8749  0.8749  0.8549  0.7442  0.5735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568977.66680537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50679497
  PAW double counting   =     28905.17171381   -28971.89864388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3358.55203261
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78958245 eV

  energy without entropy =     -639.78958245  energy(sigma->0) =     -639.78958245


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




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


    POTLOK:  cpu time      0.6984: real time      0.7024
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    121.8094: real time    122.8454
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.3493: real time      3.3735
    MIXING:  cpu time      0.0370: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time    125.9032: real time    126.9677

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.2350926E-03  (-0.2550020E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790109 magnetization 

 Broyden mixing:
  rms(total) = 0.48405E-02    rms(broyden)= 0.48405E-02
  rms(prec ) = 0.50230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9619
 11.8322  3.3129  2.5043  2.4298  1.2234  1.2234  1.7896  1.7896  1.4196  1.1962
  0.9342  0.9342  0.8868  0.8868  0.8778  0.8778  0.5980  0.5980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568984.76410654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50644122
  PAW double counting   =     28904.44284278   -28971.16854976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3351.45536570
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78934736 eV

  energy without entropy =     -639.78934736  energy(sigma->0) =     -639.78934736


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




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


    POTLOK:  cpu time      0.6939: real time      0.6991
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time    117.4071: real time    118.4231
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      3.3437: real time      3.3682
    MIXING:  cpu time      0.0372: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time    121.4908: real time    122.5368

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.4036898E-04  (-0.2470872E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790113 magnetization 

 Broyden mixing:
  rms(total) = 0.21962E-02    rms(broyden)= 0.21962E-02
  rms(prec ) = 0.25401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8692
 11.8570  3.3575  2.5020  2.4264  1.2166  1.2166  1.7811  1.7811  1.3534  1.2535
  0.9361  0.9361  0.8892  0.8892  0.8570  0.8570  0.5412  0.5412  0.3217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568985.47066910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50672983
  PAW double counting   =     28904.85430279   -28971.58034267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3350.74871848
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78930699 eV

  energy without entropy =     -639.78930699  energy(sigma->0) =     -639.78930699


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




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


    POTLOK:  cpu time      0.6952: real time      0.6993
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    120.3863: real time    121.3720
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      3.3509: real time      3.3797
    MIXING:  cpu time      0.0406: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time    124.4823: real time    125.5014

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) :-0.3426401E-05  (-0.3688317E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790327 magnetization 

 Broyden mixing:
  rms(total) = 0.14180E-02    rms(broyden)= 0.14180E-02
  rms(prec ) = 0.18950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9728
 13.2028  3.8014  2.6343  2.4073  1.2571  1.2571  1.8907  1.8907  1.3555  1.3555
  0.8256  0.8256  0.9413  0.9413  0.9088  0.9088  0.8901  0.8901  0.6358  0.6358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568985.96485456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50597578
  PAW double counting   =     28905.06425847   -28971.79024477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3350.25383597
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78931041 eV

  energy without entropy =     -639.78931041  energy(sigma->0) =     -639.78931041


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




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


    POTLOK:  cpu time      0.6937: real time      0.6998
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    139.0264: real time    140.1784
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.3378: real time      3.3717
    MIXING:  cpu time      0.0414: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time    143.1144: real time    144.3068

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.9482245E-04  (-0.3400457E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790680 magnetization 

 Broyden mixing:
  rms(total) = 0.88243E-03    rms(broyden)= 0.88243E-03
  rms(prec ) = 0.14142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0912
 14.9816  4.6078  2.8725  2.3547  2.1721  2.1721  1.3027  1.3027  1.4372  1.4372
  1.0515  0.9625  0.9625  0.9264  0.9264  0.8516  0.8516  0.7180  0.7180  0.6534
  0.6534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568991.29078393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50765773
  PAW double counting   =     28904.75428730   -28971.48060012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3344.92916722
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78921559 eV

  energy without entropy =     -639.78921559  energy(sigma->0) =     -639.78921559


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




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


    POTLOK:  cpu time      0.6947: real time      0.6987
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time    123.0660: real time    124.0757
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      3.3574: real time      3.3805
    MIXING:  cpu time      0.0417: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time    127.1691: real time    128.2061

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) : 0.6350858E-04  (-0.1054989E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790584 magnetization 

 Broyden mixing:
  rms(total) = 0.18408E-02    rms(broyden)= 0.18407E-02
  rms(prec ) = 0.20858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0797
 15.6986  5.2825  2.8858  2.3529  2.1411  2.1411  1.3034  1.3034  1.3908  1.2752
  1.1457  1.1457  0.9490  0.9411  0.9411  0.8531  0.8531  0.6892  0.6892  0.6025
  0.6025  0.5669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568995.61429954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51000262
  PAW double counting   =     28904.62455483   -28971.35135645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3340.60744419
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78915208 eV

  energy without entropy =     -639.78915208  energy(sigma->0) =     -639.78915208


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




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


    POTLOK:  cpu time      0.6940: real time      0.6981
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    125.4497: real time    126.4972
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.3449: real time      3.3685
    MIXING:  cpu time      0.0432: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time    129.5408: real time    130.6165

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.3634671E-04  (-0.1076084E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789996 magnetization 

 Broyden mixing:
  rms(total) = 0.25174E-02    rms(broyden)= 0.25174E-02
  rms(prec ) = 0.26681E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1571
 16.5223  6.2013  2.9191  1.3064  1.3064  2.4237  2.1866  2.1866  1.2067  1.2067
  1.4719  1.4719  1.0571  0.9209  0.9209  0.9225  0.9225  0.7808  0.7808  0.7746
  0.7746  0.6742  0.6742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -568999.07298046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51153568
  PAW double counting   =     28904.47494384   -28971.20182203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3337.15018342
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78911573 eV

  energy without entropy =     -639.78911573  energy(sigma->0) =     -639.78911573


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




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


    POTLOK:  cpu time      0.6951: real time      0.6994
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    139.3355: real time    140.5497
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.3654: real time      3.3940
    MIXING:  cpu time      0.0470: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time    143.4519: real time    144.6997

 eigenvalue-minimisations  :  5640
 total energy-change (2. order) : 0.5683999E-04  (-0.5230728E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790372 magnetization 

 Broyden mixing:
  rms(total) = 0.12953E-02    rms(broyden)= 0.12953E-02
  rms(prec ) = 0.15068E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3667
 20.4384  7.5419  2.9249  2.6293  2.6293  1.3077  1.3077  2.1440  1.4146  1.4146
  1.5793  1.4747  1.1456  0.7681  0.7681  0.9129  0.9129  0.9062  0.9062  0.9032
  0.7958  0.6736  0.6736  0.6289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569002.88944118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51162577
  PAW double counting   =     28904.13278626   -28970.85915912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3333.33426127
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78905889 eV

  energy without entropy =     -639.78905889  energy(sigma->0) =     -639.78905889


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




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


    POTLOK:  cpu time      0.6987: real time      0.7030
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    131.1351: real time    132.2247
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.3489: real time      3.3740
    MIXING:  cpu time      0.0492: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time    135.2429: real time    136.3622

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.3120260E-04  (-0.9377238E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790131 magnetization 

 Broyden mixing:
  rms(total) = 0.98230E-03    rms(broyden)= 0.98230E-03
  rms(prec ) = 0.11925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3284
 21.0423  7.7109  3.1834  2.6086  2.6086  1.3075  1.3075  2.1643  1.4148  1.4148
  1.6530  1.4673  1.1424  0.7699  0.7699  0.9130  0.9130  0.8992  0.8992  0.8822
  0.7978  0.6643  0.6643  0.5815  0.4300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569006.36384694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51304779
  PAW double counting   =     28904.42774593   -28971.15425603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3329.86110909
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78902769 eV

  energy without entropy =     -639.78902769  energy(sigma->0) =     -639.78902769


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




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


    POTLOK:  cpu time      0.6980: real time      0.7017
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    118.7149: real time    119.7323
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      3.3593: real time      3.3821
    MIXING:  cpu time      0.0499: real time      0.0506
    --------------------------------------------
      LOOP:  cpu time    122.8308: real time    123.8754

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) :-0.1037864E-04  (-0.1053141E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790385 magnetization 

 Broyden mixing:
  rms(total) = 0.11894E-02    rms(broyden)= 0.11894E-02
  rms(prec ) = 0.13453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3041
 21.5844  7.7138  3.2123  2.7178  2.5141  2.1953  1.3077  1.3077  1.4006  1.4006
  1.5192  1.5192  0.7505  0.7505  1.1323  0.7769  0.7769  0.9041  0.9041  0.9060
  0.9060  0.9015  0.7881  0.6880  0.6880  0.6400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569008.28862616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51402763
  PAW double counting   =     28904.30021098   -28971.02665663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3327.93738453
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78903807 eV

  energy without entropy =     -639.78903807  energy(sigma->0) =     -639.78903807


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




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


    POTLOK:  cpu time      0.6969: real time      0.7005
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    118.0641: real time    119.3415
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.3415: real time      3.3688
    MIXING:  cpu time      0.0525: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time    122.1636: real time    123.4725

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) :-0.1932502E-05  (-0.3125562E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790391 magnetization 

 Broyden mixing:
  rms(total) = 0.11973E-02    rms(broyden)= 0.11973E-02
  rms(prec ) = 0.13464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2335
 21.6092  7.8235  3.1389  2.7164  2.5174  2.1969  1.3073  1.3073  1.3890  1.3890
  1.5292  1.5292  0.7910  0.7910  1.1278  0.7749  0.7749  0.9072  0.9072  0.9131
  0.9131  0.9164  0.7866  0.6837  0.6837  0.6385  0.2421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569008.82381575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51384184
  PAW double counting   =     28904.24915470   -28970.97554530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3327.40206613
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78904000 eV

  energy without entropy =     -639.78904000  energy(sigma->0) =     -639.78904000


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




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


    POTLOK:  cpu time      0.6961: real time      0.7016
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    111.5177: real time    112.4395
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      3.3632: real time      3.3910
    MIXING:  cpu time      0.0549: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time    115.6414: real time    116.5971

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) :-0.1981993E-05  (-0.3507946E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790407 magnetization 

 Broyden mixing:
  rms(total) = 0.11843E-02    rms(broyden)= 0.11843E-02
  rms(prec ) = 0.13312E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2809
 22.3180  8.3373  3.3181  2.8081  2.5256  2.2181  1.3061  1.3061  1.7411  1.7411
  1.5089  1.5089  1.1403  1.0089  1.0089  0.7584  0.7584  0.9225  0.9128  0.9128
  0.8676  0.8676  0.6942  0.6942  0.6583  0.6583  0.6824  0.6824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569009.11653818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51370811
  PAW double counting   =     28904.24390918   -28970.97023158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3327.10928015
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78904199 eV

  energy without entropy =     -639.78904199  energy(sigma->0) =     -639.78904199


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




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


    POTLOK:  cpu time      0.6973: real time      0.7019
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    122.3319: real time    123.3508
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      3.3489: real time      3.3711
    MIXING:  cpu time      0.0571: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time    126.4443: real time    127.4904

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.5909587E-05  (-0.7780603E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790215 magnetization 

 Broyden mixing:
  rms(total) = 0.85308E-03    rms(broyden)= 0.85308E-03
  rms(prec ) = 0.10135E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5288
 27.2579 10.1291  4.1492  2.6265  2.6265  2.3644  2.1945  2.1945  1.3072  1.3072
  1.4079  1.4079  1.4272  1.1694  0.6750  0.6750  0.7746  0.7746  0.9115  0.9115
  0.9293  0.9293  0.9183  0.8312  0.8312  0.6571  0.6571  0.6454  0.6454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569011.59520485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51383625
  PAW double counting   =     28904.52993729   -28971.25625641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3324.63075082
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78904790 eV

  energy without entropy =     -639.78904790  energy(sigma->0) =     -639.78904790


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




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


    POTLOK:  cpu time      0.6972: real time      0.7012
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    121.4765: real time    122.4981
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      3.3672: real time      3.3905
    MIXING:  cpu time      0.0607: real time      0.0612
    --------------------------------------------
      LOOP:  cpu time    125.6113: real time    126.6608

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.4359688E-05  (-0.2386064E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790444 magnetization 

 Broyden mixing:
  rms(total) = 0.13813E-02    rms(broyden)= 0.13813E-02
  rms(prec ) = 0.14613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5433
 28.4738 10.5742  4.6797  2.6349  2.6349  2.3557  2.1398  2.1398  1.3073  1.3073
  1.4459  1.4459  1.4419  1.1347  0.9996  0.9096  0.9096  0.9114  0.9114  0.7736
  0.7736  0.8058  0.8058  0.7842  0.6799  0.6799  0.6436  0.6436  0.6763  0.6763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569014.77862119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51382281
  PAW double counting   =     28904.75388969   -28971.48019912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3321.44733509
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78905225 eV

  energy without entropy =     -639.78905225  energy(sigma->0) =     -639.78905225


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




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


    POTLOK:  cpu time      0.6964: real time      0.7011
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time    120.4994: real time    121.5109
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.3424: real time      3.3699
    MIXING:  cpu time      0.0618: real time      0.0623
    --------------------------------------------
      LOOP:  cpu time    124.6085: real time    125.6526

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) : 0.1186266E-04  (-0.2512347E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790153 magnetization 

 Broyden mixing:
  rms(total) = 0.12093E-02    rms(broyden)= 0.12093E-02
  rms(prec ) = 0.12856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5692
 29.4370 11.0709  5.2820  2.7034  2.4539  2.4539  1.3072  1.3072  2.0076  2.0076
  1.5522  1.5522  1.4477  1.0146  1.0146  0.7236  0.7236  1.1286  0.7471  0.7471
  0.9367  0.9367  0.9366  0.9366  0.9090  0.8381  0.8381  0.6571  0.6571  0.6585
  0.6585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569016.18330878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51530334
  PAW double counting   =     28904.75581806   -28971.48219477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3320.04404889
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78904039 eV

  energy without entropy =     -639.78904039  energy(sigma->0) =     -639.78904039


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




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


    POTLOK:  cpu time      0.6949: real time      0.7000
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    122.5356: real time    123.5755
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.3571: real time      3.3846
    MIXING:  cpu time      0.0646: real time      0.0650
    --------------------------------------------
      LOOP:  cpu time    126.6609: real time    127.7339

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) : 0.4342168E-05  (-0.5059612E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789566 magnetization 

 Broyden mixing:
  rms(total) = 0.15169E-02    rms(broyden)= 0.15169E-02
  rms(prec ) = 0.15726E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5710
 30.7458 11.4221  5.7476  2.7409  2.4781  2.4781  1.3073  1.3073  1.9750  1.9750
  1.4956  1.4956  1.4499  0.9844  0.9844  0.7458  0.7458  1.1271  0.7822  0.7822
  0.9139  0.9139  0.9074  0.9074  0.8953  0.8532  0.8532  0.6533  0.6533  0.7087
  0.6212  0.6212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569017.15747660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51623930
  PAW double counting   =     28904.58117362   -28971.30751973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3319.07084328
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78903605 eV

  energy without entropy =     -639.78903605  energy(sigma->0) =     -639.78903605


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




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


    POTLOK:  cpu time      0.6927: real time      0.6968
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    126.1619: real time    127.3186
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      3.3461: real time      3.3707
    MIXING:  cpu time      0.0671: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time    130.2760: real time    131.4620

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1171014E-04  (-0.1621180E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789856 magnetization 

 Broyden mixing:
  rms(total) = 0.58905E-03    rms(broyden)= 0.58904E-03
  rms(prec ) = 0.70769E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6290
 32.6272 11.9403  6.1876  2.8639  2.5013  2.3164  1.3074  1.3074  1.9060  1.9060
  1.5066  1.5066  1.4465  1.4465  1.4300  1.1624  0.6949  0.6949  0.8088  0.8088
  0.7482  0.7482  0.9308  0.9308  0.9236  0.9236  0.8633  0.8633  0.8238  0.6648
  0.6648  0.6506  0.6506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569018.03632282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51569053
  PAW double counting   =     28904.59030914   -28971.31648233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3318.19160950
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78902434 eV

  energy without entropy =     -639.78902434  energy(sigma->0) =     -639.78902434


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




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


    POTLOK:  cpu time      0.6936: real time      0.6982
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time    125.3259: real time    126.3697
       DOS:  cpu time      0.0727: real time      0.0729
    CHARGE:  cpu time      3.3939: real time      3.4249
    MIXING:  cpu time      0.0690: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time    129.5622: real time    130.6423

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.2713205E-07  (-0.1356082E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789880 magnetization 

 Broyden mixing:
  rms(total) = 0.10246E-02    rms(broyden)= 0.10246E-02
  rms(prec ) = 0.10908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7571
 35.7096 12.8748  6.9210  2.9077  2.6377  2.6377  2.5388  2.3203  1.3074  1.3074
  1.5710  1.5710  1.3309  1.3309  1.3785  1.2732  0.7121  0.7121  0.8147  0.8147
  0.7599  0.7599  0.9239  0.9239  0.9425  0.9425  0.8853  0.8091  0.8091  0.6561
  0.6561  0.7220  0.6391  0.6391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569019.07959415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51510469
  PAW double counting   =     28904.65977061   -28971.38571979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3317.14797632
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78902431 eV

  energy without entropy =     -639.78902431  energy(sigma->0) =     -639.78902431


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




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


    POTLOK:  cpu time      0.6905: real time      0.6952
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    108.5569: real time    109.4766
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.3445: real time      3.3676
    MIXING:  cpu time      0.0732: real time      0.0736
    --------------------------------------------
      LOOP:  cpu time    112.6748: real time    113.6229

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.7059232E-05  (-0.2608273E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790067 magnetization 

 Broyden mixing:
  rms(total) = 0.86414E-03    rms(broyden)= 0.86414E-03
  rms(prec ) = 0.92702E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8434
 38.6420 13.8618  7.2228  3.3782  2.6904  2.6904  2.5882  2.3192  1.3074  1.3074
  1.5647  1.5647  1.3760  1.3760  1.1643  1.1643  0.9207  0.9207  0.7144  0.7144
  1.0683  0.7737  0.7737  0.9579  0.9119  0.9119  0.8856  0.8856  0.7615  0.7615
  0.7235  0.6596  0.6596  0.6489  0.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569020.59745659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51418692
  PAW double counting   =     28904.71045076   -28971.43630610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3315.62929701
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78903137 eV

  energy without entropy =     -639.78903137  energy(sigma->0) =     -639.78903137


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




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


    POTLOK:  cpu time      0.6911: real time      0.6953
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    120.4264: real time    121.4144
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      3.3687: real time      3.3918
    MIXING:  cpu time      0.0740: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time    124.5694: real time    125.5854

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.4870242E-05  (-0.1225135E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790213 magnetization 

 Broyden mixing:
  rms(total) = 0.56430E-03    rms(broyden)= 0.56429E-03
  rms(prec ) = 0.64527E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7935
 38.7610 14.1864  7.3918  3.8103  2.7989  2.3886  2.3624  2.2658  1.3074  1.3074
  1.5640  1.5640  1.4578  1.1226  1.1226  1.0149  1.0149  1.2205  1.2205  0.7095
  0.7095  0.7725  0.7725  0.9449  0.9277  0.9277  0.8736  0.8736  0.7777  0.7777
  0.7364  0.6556  0.6556  0.6510  0.6510  0.2688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569021.31668070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51454939
  PAW double counting   =     28904.64195856   -28971.36803379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3314.91022035
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78903624 eV

  energy without entropy =     -639.78903624  energy(sigma->0) =     -639.78903624


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




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


    POTLOK:  cpu time      0.6904: real time      0.6945
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    119.7196: real time    120.7397
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.3375: real time      3.3648
    MIXING:  cpu time      0.0776: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    123.8350: real time    124.8873

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.4924270E-05  (-0.1260662E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789950 magnetization 

 Broyden mixing:
  rms(total) = 0.36488E-03    rms(broyden)= 0.36488E-03
  rms(prec ) = 0.47304E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7191
 38.7684 14.1926  7.3945  3.8181  2.7982  2.4074  2.3377  2.2714  1.3074  1.3074
  1.5642  1.5642  1.4576  1.1185  1.1185  1.0155  1.0155  1.2236  1.2236  0.7095
  0.7095  0.7726  0.7726  0.9443  0.9272  0.9272  0.8745  0.8745  0.7757  0.7757
  0.7369  0.6556  0.6556  0.6508  0.6508  0.0513  0.2369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569021.66752604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51515813
  PAW double counting   =     28904.57365575   -28971.29996177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3314.55975787
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78904117 eV

  energy without entropy =     -639.78904117  energy(sigma->0) =     -639.78904117


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




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


    POTLOK:  cpu time      0.6904: real time      0.6959
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    114.8182: real time    115.7785
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.3651: real time      3.3916
    MIXING:  cpu time      0.0815: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time    118.9643: real time    119.9571

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) :-0.4610101E-05  (-0.4253942E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789883 magnetization 

 Broyden mixing:
  rms(total) = 0.41132E-03    rms(broyden)= 0.41132E-03
  rms(prec ) = 0.50496E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7217
 39.3249 14.2533  7.4968  3.8096  2.8967  2.4532  2.2654  2.2654  1.3074  1.3074
  1.5771  1.5771  1.4847  1.1986  1.1986  0.8599  0.8599  1.2341  1.2341  0.9416
  0.9416  0.7102  0.7102  0.7723  0.7723  0.9312  0.9312  0.9430  0.8965  0.8965
  0.7506  0.7506  0.7568  0.6569  0.6569  0.6482  0.6482  0.5067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569021.94947702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51511479
  PAW double counting   =     28904.50646793   -28971.23277250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3314.27776962
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78904578 eV

  energy without entropy =     -639.78904578  energy(sigma->0) =     -639.78904578


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




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


    POTLOK:  cpu time      0.6911: real time      0.6960
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     91.4851: real time     92.2565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.3313: real time      3.3604
    MIXING:  cpu time      0.0834: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time     95.5995: real time     96.4056

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.6511051E-05  (-0.9942577E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789831 magnetization 

 Broyden mixing:
  rms(total) = 0.51029E-03    rms(broyden)= 0.51029E-03
  rms(prec ) = 0.57998E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7571
 40.2980 14.9161  7.9612  4.1475  2.7599  2.4885  2.4885  2.2603  1.3074  1.3074
  1.7393  1.4568  1.4568  1.3628  1.3628  1.2612  1.2612  1.4505  1.1575  0.7079
  0.7079  0.9226  0.9151  0.9151  0.8975  0.8975  0.8377  0.8377  0.7911  0.7911
  0.7752  0.7752  0.6566  0.6566  0.6229  0.6229  0.6039  0.6039  0.5435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569022.61947885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51546092
  PAW double counting   =     28904.32114356   -28971.04743765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3313.60813091
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78905229 eV

  energy without entropy =     -639.78905229  energy(sigma->0) =     -639.78905229


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




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


    POTLOK:  cpu time      0.6881: real time      0.6926
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     94.3470: real time     95.1524
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      3.3659: real time      3.3903
    MIXING:  cpu time      0.0878: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time     98.4980: real time     99.3331

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.5361555E-05  (-0.9349870E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789812 magnetization 

 Broyden mixing:
  rms(total) = 0.62439E-03    rms(broyden)= 0.62439E-03
  rms(prec ) = 0.67342E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8708
 42.5879 16.7393  8.7254  5.0560  2.9182  2.4316  2.3841  2.1812  2.1812  1.3074
  1.3074  1.4832  1.4832  1.4690  1.4690  1.4501  1.1705  1.1705  0.7063  0.7063
  0.8217  0.8217  1.1945  0.7631  0.7631  0.9262  0.9262  0.9059  0.9059  0.9031
  0.9031  0.7423  0.7423  0.7243  0.7243  0.6617  0.6617  0.6494  0.6494  0.5157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569023.60945745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51552905
  PAW double counting   =     28904.34018082   -28971.06642363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3312.61827709
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78905765 eV

  energy without entropy =     -639.78905765  energy(sigma->0) =     -639.78905765


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




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


    POTLOK:  cpu time      0.6894: real time      0.6940
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time    110.5551: real time    111.4818
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.3361: real time      3.3604
    MIXING:  cpu time      0.0905: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time    114.6806: real time    115.6368

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) :-0.5448102E-05  (-0.2633382E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789787 magnetization 

 Broyden mixing:
  rms(total) = 0.60475E-03    rms(broyden)= 0.60475E-03
  rms(prec ) = 0.64583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8292
 42.9021 16.8318  8.8452  5.1202  2.8104  2.4128  2.4128  2.2117  2.2117  1.3074
  1.3074  1.4798  1.4798  1.3865  1.3865  1.4581  1.1992  1.1992  1.2488  0.8601
  0.8601  0.7072  0.7072  0.7699  0.7699  0.9358  0.9358  0.9155  0.9155  0.8907
  0.8907  0.7464  0.7464  0.7205  0.7205  0.6764  0.6764  0.6489  0.6489  0.5218
  0.5218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569024.68701591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51568892
  PAW double counting   =     28904.26396237   -28970.99026902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3311.54082011
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78906310 eV

  energy without entropy =     -639.78906310  energy(sigma->0) =     -639.78906310


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




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


    POTLOK:  cpu time      0.6875: real time      0.6911
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    110.3005: real time    111.2315
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.3563: real time      3.3806
    MIXING:  cpu time      0.0936: real time      0.0947
    --------------------------------------------
      LOOP:  cpu time    114.4474: real time    115.4076

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.1391458E-04  (-0.3996477E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789821 magnetization 

 Broyden mixing:
  rms(total) = 0.44758E-03    rms(broyden)= 0.44757E-03
  rms(prec ) = 0.48935E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8968
 44.1298 17.3039  9.3838  5.7693  3.0245  2.4460  2.4460  2.3432  1.3074  1.3074
  1.8000  1.8000  1.4713  1.4713  1.6638  1.6638  1.5062  1.5062  0.9972  0.9972
  0.7068  0.7068  1.1233  0.8392  0.8392  0.7845  0.7845  0.9213  0.9213  0.9230
  0.9230  0.9017  0.9017  0.7151  0.7151  0.7470  0.7470  0.6516  0.6516  0.6499
  0.6499  0.5249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569025.72076185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51550418
  PAW double counting   =     28904.63050933   -28971.35678540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3310.50693390
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78907701 eV

  energy without entropy =     -639.78907701  energy(sigma->0) =     -639.78907701


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




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


    POTLOK:  cpu time      0.6901: real time      0.6948
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    128.2501: real time    129.3647
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.3308: real time      3.3581
    MIXING:  cpu time      0.0989: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time    132.3792: real time    133.5271

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) :-0.2481503E-04  (-0.1881388E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789913 magnetization 

 Broyden mixing:
  rms(total) = 0.14607E-02    rms(broyden)= 0.14607E-02
  rms(prec ) = 0.14725E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8830
 44.2697 17.5972  9.5613  5.7595  3.0314  2.4710  2.3722  2.3722  2.0870  2.0870
  1.3074  1.3074  1.8954  1.4778  1.4778  1.6445  1.6445  1.5079  1.0041  1.0041
  0.7070  0.7070  0.8579  0.8579  1.0976  0.7866  0.7866  0.9239  0.9239  0.9486
  0.9486  0.8954  0.8954  0.7077  0.7077  0.7488  0.7488  0.6540  0.6540  0.7040
  0.6474  0.6474  0.5347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569026.97800388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51589971
  PAW double counting   =     28904.78685377   -28971.51327205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3309.24997001
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78910183 eV

  energy without entropy =     -639.78910183  energy(sigma->0) =     -639.78910183


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




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


    POTLOK:  cpu time      0.6902: real time      0.6948
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    120.5449: real time    121.5505
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.3691: real time      3.3921
    MIXING:  cpu time      0.1002: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time    124.7129: real time    125.7468

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.1466805E-04  (-0.1380467E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790178 magnetization 

 Broyden mixing:
  rms(total) = 0.13093E-02    rms(broyden)= 0.13093E-02
  rms(prec ) = 0.13198E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8517
 44.4935 17.8160  9.7192  5.9204  3.1399  2.5747  2.1989  2.1989  2.3713  1.3074
  1.3074  2.0727  2.0727  1.4818  1.4818  1.5695  1.5695  1.4606  1.0197  1.0197
  1.1632  0.7071  0.7071  0.8352  0.8352  0.8096  0.8096  0.9295  0.9295  0.9315
  0.9315  0.8818  0.8818  0.7152  0.7152  0.7917  0.7917  0.6593  0.6593  0.6527
  0.6527  0.5850  0.5850  0.5173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569027.90557073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51587006
  PAW double counting   =     28904.83304858   -28971.55930458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3308.32255047
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78911649 eV

  energy without entropy =     -639.78911649  energy(sigma->0) =     -639.78911649


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




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


    POTLOK:  cpu time      0.6890: real time      0.6930
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    117.6731: real time    118.6348
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      3.3337: real time      3.3566
    MIXING:  cpu time      0.0962: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time    121.8016: real time    122.7907

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) :-0.2832563E-05  (-0.1493760E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790085 magnetization 

 Broyden mixing:
  rms(total) = 0.10703E-02    rms(broyden)= 0.10702E-02
  rms(prec ) = 0.10817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0182
 44.6829 17.9704  9.7946  6.0366  3.1889  2.5328  2.1994  2.1994  1.3093  1.3093
  2.1482  2.1482  1.4874  1.4874  1.4443  1.4443  1.6214  1.5810  1.0178  1.0178
  0.3495  0.3495  0.7156  0.7156  0.7742  0.7742  0.8755  0.8755  0.7056  0.7056
  0.8706  0.8706  0.8166  0.8166  0.5303  0.6372  0.6372  0.6357  0.6357  0.8141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569028.04175694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51598338
  PAW double counting   =     28904.81214781   -28971.53844736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3308.18643686
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78911933 eV

  energy without entropy =     -639.78911933  energy(sigma->0) =     -639.78911933


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




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


    POTLOK:  cpu time      0.6915: real time      0.6956
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     86.7595: real time     87.4873
       DOS:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     87.4604: real time     88.1923

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.9242067E-06  (-0.3567032E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790085 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569028.06575729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51600791
  PAW double counting   =     28904.75390543   -28971.48021382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3308.16245313
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78912025 eV

  energy without entropy =     -639.78912025  energy(sigma->0) =     -639.78912025


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




 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 -57.6102       2 -57.6229       3 -57.6213       4 -57.6166       5 -57.6141
       6 -57.6203       7 -57.6204       8 -57.6199       9 -57.6195      10 -57.6141
      11 -57.6217      12 -57.6195      13 -57.6199      14 -57.6145      15 -57.6177
      16 -57.6204      17 -57.6203      18 -57.6190      19 -57.6166      20 -57.6209
      21 -57.6130      22 -57.6190      23 -57.6217      24 -57.6255      25 -57.6102
      26 -57.6145      27 -57.6177      28 -57.6130      29 -57.6213      30 -57.6209
      31 -57.6255      32 -57.6229      33 -41.2942      34 -41.2958      35 -41.2904
      36 -41.2909      37 -41.3398      38 -41.2962      39 -41.2916      40 -41.2917
      41 -41.2879      42 -41.2852      43 -41.3398      44 -41.2962      45 -41.2904
      46 -41.2958      47 -41.2852      48 -41.2942      49 -41.2879      50 -41.2844
      51 -41.2858      52 -41.2858      53 -41.2907      54 -41.2884      55 -41.2907
      56 -41.2908      57 -41.2844      58 -41.2927      59 -41.2917      60 -41.2916
      61 -41.2927      62 -41.2908      63 -41.2909      64 -41.2884      65 -71.2113
      66 -71.2082      67 -71.2121      68 -71.2114      69 -71.2127      70 -71.2050
      71 -71.2035      72 -71.2098      73 -71.2069      74 -71.2299      75 -71.2153
      76 -71.2127      77 -71.2114      78 -71.2121      79 -71.2113      80 -71.2082
      81 -71.2050      82 -71.2035      83 -71.2045      84 -71.2069      85 -71.2092
      86 -71.2106      87 -71.2108      88 -71.2103      89 -71.2153      90 -71.2098
      91 -71.2103      92 -71.2108      93 -71.2106      94 -71.2092      95 -71.2045
      96 -71.2299
 
 
 
 E-fermi :  -5.6444     XC(G=0):  -5.0356     alpha+bet : -3.5406

 Fermi energy:        -5.6443992872

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5245      2.00000
      2     -20.5223      2.00000
      3     -20.5209      2.00000
      4     -20.5165      2.00000
      5     -20.5096      2.00000
      6     -20.5036      2.00000
      7     -20.4964      2.00000
      8     -20.4877      2.00000
      9     -20.4782      2.00000
     10     -20.4679      2.00000
     11     -20.4570      2.00000
     12     -20.4455      2.00000
     13     -20.4336      2.00000
     14     -20.4213      2.00000
     15     -20.4089      2.00000
     16     -20.3964      2.00000
     17     -20.3839      2.00000
     18     -20.3716      2.00000
     19     -20.3596      2.00000
     20     -20.3480      2.00000
     21     -20.3368      2.00000
     22     -20.3262      2.00000
     23     -20.3164      2.00000
     24     -20.3073      2.00000
     25     -20.2989      2.00000
     26     -20.2913      2.00000
     27     -20.2846      2.00000
     28     -20.2788      2.00000
     29     -20.2749      2.00000
     30     -20.2704      2.00000
     31     -20.2653      2.00000
     32     -20.2644      2.00000
     33     -11.5468      2.00000
     34     -11.5468      2.00000
     35     -11.5362      2.00000
     36     -11.5362      2.00000
     37     -11.5341      2.00000
     38     -11.5337      2.00000
     39     -11.5333      2.00000
     40     -11.5330      2.00000
     41     -11.5330      2.00000
     42     -11.5319      2.00000
     43     -11.5299      2.00000
     44     -11.5285      2.00000
     45     -11.5285      2.00000
     46     -11.5278      2.00000
     47     -11.5258      2.00000
     48     -11.5237      2.00000
     49     -11.5211      2.00000
     50     -11.5182      2.00000
     51     -11.5149      2.00000
     52     -11.5115      2.00000
     53     -11.5079      2.00000
     54     -11.5042      2.00000
     55     -11.5005      2.00000
     56     -11.4969      2.00000
     57     -11.4934      2.00000
     58     -11.4901      2.00000
     59     -11.4873      2.00000
     60     -11.4845      2.00000
     61     -11.4825      2.00000
     62     -11.4799      2.00000
     63     -11.4760      2.00000
     64     -11.4759      2.00000
     65      -7.6686      2.00000
     66      -7.6685      2.00000
     67      -7.6631      2.00000
     68      -7.6627      2.00000
     69      -7.6568      2.00000
     70      -7.6560      2.00000
     71      -7.6459      2.00000
     72      -7.6448      2.00000
     73      -7.6309      2.00000
     74      -7.6293      2.00000
     75      -7.6158      2.00000
     76      -7.6137      2.00000
     77      -7.6005      2.00000
     78      -7.5966      2.00000
     79      -7.5844      2.00000
     80      -7.5806      2.00000
     81      -7.5724      2.00000
     82      -7.5667      2.00000
     83      -7.5473      2.00000
     84      -7.5257      2.00000
     85      -7.5031      2.00000
     86      -7.4801      2.00000
     87      -7.4571      2.00000
     88      -7.4347      2.00000
     89      -7.4132      2.00000
     90      -7.3931      2.00000
     91      -7.3745      2.00000
     92      -7.3579      2.00000
     93      -7.3452      2.00000
     94      -7.3335      2.00000
     95      -7.3232      2.00000
     96      -7.3188      2.00000
     97      -7.0108      2.00000
     98      -6.9940      2.00000
     99      -6.9700      2.00000
    100      -6.9363      2.00000
    101      -6.8947      2.00000
    102      -6.8493      2.00000
    103      -6.7998      2.00000
    104      -6.7471      2.00000
    105      -6.6920      2.00000
    106      -6.6353      2.00000
    107      -6.5873      2.00000
    108      -6.5817      2.00000
    109      -6.5777      2.00000
    110      -6.5751      2.00000
    111      -6.5637      2.00000
    112      -6.5474      2.00000
    113      -6.5296      2.00000
    114      -6.5195      2.00000
    115      -6.5089      2.00000
    116      -6.4849      2.00000
    117      -6.4611      2.00000
    118      -6.4584      2.00000
    119      -6.4295      2.00000
    120      -6.4030      2.00000
    121      -6.3985      2.00000
    122      -6.3656      2.00000
    123      -6.3455      2.00000
    124      -6.3311      2.00000
    125      -6.2954      2.00000
    126      -6.2890      2.00000
    127      -6.2586      2.00000
    128      -6.2337      2.00000
    129      -6.2213      2.00000
    130      -6.1836      2.00000
    131      -6.1799      2.00000
    132      -6.1460      2.00000
    133      -6.1280      2.00000
    134      -6.1087      2.00000
    135      -6.0781      2.00000
    136      -6.0722      2.00000
    137      -6.0368      2.00000
    138      -6.0307      2.00000
    139      -6.0027      2.00000
    140      -5.9858      2.00000
    141      -5.9705      2.00000
    142      -5.9438      2.00000
    143      -5.9403      2.00000
    144      -5.9124      2.00000
    145      -5.9050      2.00000
    146      -5.8871      2.00000
    147      -5.8694      2.00000
    148      -5.8644      2.00000
    149      -5.8448      2.00000
    150      -5.8374      2.00000
    151      -5.8297      2.00000
    152      -5.8162      2.00000
    153      -5.8090      2.00000
    154      -5.8049      2.00000
    155      -5.8000      2.00000
    156      -5.7846      2.00000
    157      -5.7655      2.00000
    158      -5.7490      2.00000
    159      -5.7355      2.00000
    160      -5.7294      2.00000
    161       1.5765      0.00000
    162       1.5838      0.00000
    163       1.5936      0.00000
    164       1.6100      0.00000
    165       1.6328      0.00000
    166       1.6588      0.00000
    167       1.6901      0.00000
    168       1.7267      0.00000
    169       1.7683      0.00000
    170       1.8149      0.00000
    171       1.8662      0.00000
    172       1.9223      0.00000
    173       1.9827      0.00000
    174       2.0472      0.00000
    175       2.0782      0.00000
    176       2.0850      0.00000
    177       2.0934      0.00000
    178       2.1075      0.00000
    179       2.1154      0.00000
    180       2.1273      0.00000
    181       2.1493      0.00000
    182       2.1752      0.00000
    183       2.1866      0.00000
    184       2.2049      0.00000
    185       2.2382      0.00000
    186       2.2601      0.00000
    187       2.2745      0.00000
    188       2.3138      0.00000
    189       2.3343      0.00000
    190       2.3557      0.00000
    191       2.3999      0.00000
    192       2.4066      0.00000
    193       2.4461      0.00000
    194       2.4715      0.00000
    195       2.4939      0.00000
    196       2.5243      0.00000
    197       2.5429      0.00000
    198       2.5725      0.00000
    199       2.5928      0.00000
    200       2.6313      0.00000
    201       2.6431      0.00000
    202       2.6584      0.00000
    203       2.6933      0.00000
    204       2.7019      0.00000
    205       2.7430      0.00000
    206       2.7759      0.00000
    207       2.7916      0.00000
    208       2.8387      0.00000
    209       2.8683      0.00000
    210       2.8847      0.00000
    211       2.9256      0.00000
    212       2.9577      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4912      2.00000
      2     -20.4894      2.00000
      3     -20.4885      2.00000
      4     -20.4846      2.00000
      5     -20.4786      2.00000
      6     -20.4738      2.00000
      7     -20.4680      2.00000
      8     -20.4608      2.00000
      9     -20.4529      2.00000
     10     -20.4444      2.00000
     11     -20.4354      2.00000
     12     -20.4260      2.00000
     13     -20.4162      2.00000
     14     -20.4062      2.00000
     15     -20.3961      2.00000
     16     -20.3859      2.00000
     17     -20.3758      2.00000
     18     -20.3658      2.00000
     19     -20.3561      2.00000
     20     -20.3467      2.00000
     21     -20.3377      2.00000
     22     -20.3293      2.00000
     23     -20.3215      2.00000
     24     -20.3143      2.00000
     25     -20.3077      2.00000
     26     -20.3016      2.00000
     27     -20.2964      2.00000
     28     -20.2918      2.00000
     29     -20.2888      2.00000
     30     -20.2850      2.00000
     31     -20.2805      2.00000
     32     -20.2798      2.00000
     33     -11.5266      2.00000
     34     -11.5266      2.00000
     35     -11.5174      2.00000
     36     -11.5173      2.00000
     37     -11.5173      2.00000
     38     -11.5160      2.00000
     39     -11.5133      2.00000
     40     -11.5118      2.00000
     41     -11.5114      2.00000
     42     -11.5099      2.00000
     43     -11.5076      2.00000
     44     -11.5056      2.00000
     45     -11.5035      2.00000
     46     -11.5010      2.00000
     47     -11.4984      2.00000
     48     -11.4958      2.00000
     49     -11.4930      2.00000
     50     -11.4903      2.00000
     51     -11.4876      2.00000
     52     -11.4849      2.00000
     53     -11.4824      2.00000
     54     -11.4801      2.00000
     55     -11.4778      2.00000
     56     -11.4758      2.00000
     57     -11.4740      2.00000
     58     -11.4724      2.00000
     59     -11.4711      2.00000
     60     -11.4693      2.00000
     61     -11.4683      2.00000
     62     -11.4675      2.00000
     63     -11.4636      2.00000
     64     -11.4636      2.00000
     65      -7.5948      2.00000
     66      -7.5948      2.00000
     67      -7.5922      2.00000
     68      -7.5921      2.00000
     69      -7.5902      2.00000
     70      -7.5896      2.00000
     71      -7.5860      2.00000
     72      -7.5851      2.00000
     73      -7.5804      2.00000
     74      -7.5802      2.00000
     75      -7.5784      2.00000
     76      -7.5767      2.00000
     77      -7.5740      2.00000
     78      -7.5731      2.00000
     79      -7.5731      2.00000
     80      -7.5650      2.00000
     81      -7.5542      2.00000
     82      -7.5418      2.00000
     83      -7.5282      2.00000
     84      -7.5137      2.00000
     85      -7.4984      2.00000
     86      -7.4829      2.00000
     87      -7.4673      2.00000
     88      -7.4520      2.00000
     89      -7.4374      2.00000
     90      -7.4236      2.00000
     91      -7.4107      2.00000
     92      -7.3991      2.00000
     93      -7.3906      2.00000
     94      -7.3822      2.00000
     95      -7.3742      2.00000
     96      -7.3713      2.00000
     97      -6.9797      2.00000
     98      -6.9796      2.00000
     99      -6.9695      2.00000
    100      -6.9693      2.00000
    101      -6.9560      2.00000
    102      -6.9556      2.00000
    103      -6.9362      2.00000
    104      -6.9353      2.00000
    105      -6.9130      2.00000
    106      -6.9099      2.00000
    107      -6.8969      2.00000
    108      -6.8812      2.00000
    109      -6.8511      2.00000
    110      -6.8176      2.00000
    111      -6.7816      2.00000
    112      -6.7438      2.00000
    113      -6.7042      2.00000
    114      -6.6633      2.00000
    115      -6.6218      2.00000
    116      -6.6039      2.00000
    117      -6.5760      2.00000
    118      -6.5725      2.00000
    119      -6.5295      2.00000
    120      -6.5270      2.00000
    121      -6.4796      2.00000
    122      -6.4754      2.00000
    123      -6.4260      2.00000
    124      -6.4224      2.00000
    125      -6.3714      2.00000
    126      -6.3685      2.00000
    127      -6.3165      2.00000
    128      -6.3145      2.00000
    129      -6.2620      2.00000
    130      -6.2611      2.00000
    131      -6.2088      2.00000
    132      -6.2084      2.00000
    133      -6.1581      2.00000
    134      -6.1563      2.00000
    135      -6.1095      2.00000
    136      -6.1063      2.00000
    137      -6.0644      2.00000
    138      -6.0585      2.00000
    139      -6.0232      2.00000
    140      -6.0139      2.00000
    141      -5.9869      2.00000
    142      -5.9766      2.00000
    143      -5.9590      2.00000
    144      -5.9281      2.00000
    145      -5.8959      2.00000
    146      -5.8674      2.00000
    147      -5.8431      2.00000
    148      -5.8393      2.00000
    149      -5.8203      2.00000
    150      -5.8195      2.00000
    151      -5.7999      2.00000
    152      -5.7976      2.00000
    153      -5.7823      2.00000
    154      -5.7805      2.00000
    155      -5.7662      2.00000
    156      -5.7656      2.00000
    157      -5.7532      2.00000
    158      -5.7530      2.00000
    159      -5.7473      2.00000
    160      -5.7472      2.00000
    161       1.5843      0.00000
    162       1.5844      0.00000
    163       1.5938      0.00000
    164       1.5942      0.00000
    165       1.6067      0.00000
    166       1.6074      0.00000
    167       1.6265      0.00000
    168       1.6278      0.00000
    169       1.6519      0.00000
    170       1.6556      0.00000
    171       1.6787      0.00000
    172       1.6858      0.00000
    173       1.7066      0.00000
    174       1.7126      0.00000
    175       1.7332      0.00000
    176       1.7694      0.00000
    177       1.8123      0.00000
    178       1.8600      0.00000
    179       1.9113      0.00000
    180       1.9628      0.00000
    181       1.9866      0.00000
    182       2.0047      0.00000
    183       2.0366      0.00000
    184       2.0517      0.00000
    185       2.0986      0.00000
    186       2.1076      0.00000
    187       2.1645      0.00000
    188       2.1697      0.00000
    189       2.2329      0.00000
    190       2.2350      0.00000
    191       2.3028      0.00000
    192       2.3028      0.00000
    193       2.3720      0.00000
    194       2.3732      0.00000
    195       2.4416      0.00000
    196       2.4437      0.00000
    197       2.5107      0.00000
    198       2.5132      0.00000
    199       2.5784      0.00000
    200       2.5809      0.00000
    201       2.6439      0.00000
    202       2.6445      0.00000
    203       2.7026      0.00000
    204       2.7062      0.00000
    205       2.7523      0.00000
    206       2.7646      0.00000
    207       2.7851      0.00000
    208       2.8213      0.00000
    209       2.8727      0.00000
    210       2.9221      0.00000
    211       2.9529      0.00000
    212       2.9859      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4123      2.00000
      2     -20.4122      2.00000
      3     -20.4119      2.00000
      4     -20.4092      2.00000
      5     -20.4058      2.00000
      6     -20.4043      2.00000
      7     -20.4022      2.00000
      8     -20.3987      2.00000
      9     -20.3952      2.00000
     10     -20.3917      2.00000
     11     -20.3879      2.00000
     12     -20.3840      2.00000
     13     -20.3799      2.00000
     14     -20.3759      2.00000
     15     -20.3718      2.00000
     16     -20.3678      2.00000
     17     -20.3638      2.00000
     18     -20.3600      2.00000
     19     -20.3563      2.00000
     20     -20.3529      2.00000
     21     -20.3496      2.00000
     22     -20.3467      2.00000
     23     -20.3441      2.00000
     24     -20.3418      2.00000
     25     -20.3398      2.00000
     26     -20.3380      2.00000
     27     -20.3368      2.00000
     28     -20.3354      2.00000
     29     -20.3343      2.00000
     30     -20.3329      2.00000
     31     -20.3291      2.00000
     32     -20.3291      2.00000
     33     -11.4901      2.00000
     34     -11.4901      2.00000
     35     -11.4817      2.00000
     36     -11.4797      2.00000
     37     -11.4792      2.00000
     38     -11.4778      2.00000
     39     -11.4738      2.00000
     40     -11.4710      2.00000
     41     -11.4686      2.00000
     42     -11.4656      2.00000
     43     -11.4624      2.00000
     44     -11.4602      2.00000
     45     -11.4591      2.00000
     46     -11.4586      2.00000
     47     -11.4578      2.00000
     48     -11.4563      2.00000
     49     -11.4555      2.00000
     50     -11.4539      2.00000
     51     -11.4524      2.00000
     52     -11.4523      2.00000
     53     -11.4507      2.00000
     54     -11.4500      2.00000
     55     -11.4481      2.00000
     56     -11.4479      2.00000
     57     -11.4463      2.00000
     58     -11.4462      2.00000
     59     -11.4440      2.00000
     60     -11.4439      2.00000
     61     -11.4401      2.00000
     62     -11.4400      2.00000
     63     -11.4399      2.00000
     64     -11.4399      2.00000
     65      -7.5732      2.00000
     66      -7.5694      2.00000
     67      -7.5657      2.00000
     68      -7.5583      2.00000
     69      -7.5472      2.00000
     70      -7.5359      2.00000
     71      -7.5229      2.00000
     72      -7.5081      2.00000
     73      -7.4991      2.00000
     74      -7.4990      2.00000
     75      -7.4976      2.00000
     76      -7.4973      2.00000
     77      -7.4966      2.00000
     78      -7.4966      2.00000
     79      -7.4953      2.00000
     80      -7.4950      2.00000
     81      -7.4922      2.00000
     82      -7.4920      2.00000
     83      -7.4908      2.00000
     84      -7.4908      2.00000
     85      -7.4880      2.00000
     86      -7.4829      2.00000
     87      -7.4764      2.00000
     88      -7.4763      2.00000
     89      -7.4676      2.00000
     90      -7.4624      2.00000
     91      -7.4563      2.00000
     92      -7.4504      2.00000
     93      -7.4466      2.00000
     94      -7.4436      2.00000
     95      -7.4309      2.00000
     96      -7.4306      2.00000
     97      -7.2273      2.00000
     98      -7.2272      2.00000
     99      -7.2089      2.00000
    100      -7.2081      2.00000
    101      -7.1831      2.00000
    102      -7.1812      2.00000
    103      -7.1482      2.00000
    104      -7.1450      2.00000
    105      -7.1063      2.00000
    106      -7.1012      2.00000
    107      -7.0605      2.00000
    108      -7.0533      2.00000
    109      -7.0100      2.00000
    110      -7.0010      2.00000
    111      -6.9554      2.00000
    112      -6.9446      2.00000
    113      -6.8971      2.00000
    114      -6.8850      2.00000
    115      -6.8357      2.00000
    116      -6.8227      2.00000
    117      -6.7716      2.00000
    118      -6.7583      2.00000
    119      -6.7053      2.00000
    120      -6.6923      2.00000
    121      -6.6374      2.00000
    122      -6.6254      2.00000
    123      -6.5635      2.00000
    124      -6.5626      2.00000
    125      -6.5019      2.00000
    126      -6.4892      2.00000
    127      -6.4331      2.00000
    128      -6.4237      2.00000
    129      -6.3665      2.00000
    130      -6.3608      2.00000
    131      -6.3087      2.00000
    132      -6.3022      2.00000
    133      -6.2475      2.00000
    134      -6.1974      2.00000
    135      -6.1478      2.00000
    136      -6.1449      2.00000
    137      -6.0975      2.00000
    138      -6.0934      2.00000
    139      -6.0462      2.00000
    140      -6.0405      2.00000
    141      -5.9963      2.00000
    142      -5.9909      2.00000
    143      -5.9495      2.00000
    144      -5.9452      2.00000
    145      -5.9070      2.00000
    146      -5.9035      2.00000
    147      -5.8689      2.00000
    148      -5.8661      2.00000
    149      -5.8353      2.00000
    150      -5.8333      2.00000
    151      -5.8067      2.00000
    152      -5.8052      2.00000
    153      -5.7843      2.00000
    154      -5.7834      2.00000
    155      -5.7653      2.00000
    156      -5.7648      2.00000
    157      -5.7501      2.00000
    158      -5.7499      2.00000
    159      -5.7429      2.00000
    160      -5.7429      2.00000
    161       1.3165      0.00000
    162       1.3165      0.00000
    163       1.3289      0.00000
    164       1.3291      0.00000
    165       1.3466      0.00000
    166       1.3469      0.00000
    167       1.3735      0.00000
    168       1.3740      0.00000
    169       1.4095      0.00000
    170       1.4102      0.00000
    171       1.4509      0.00000
    172       1.4520      0.00000
    173       1.4989      0.00000
    174       1.5006      0.00000
    175       1.5534      0.00000
    176       1.5556      0.00000
    177       1.6133      0.00000
    178       1.6163      0.00000
    179       1.6779      0.00000
    180       1.6818      0.00000
    181       1.7457      0.00000
    182       1.7516      0.00000
    183       1.8151      0.00000
    184       1.8243      0.00000
    185       1.8830      0.00000
    186       1.8962      0.00000
    187       1.9371      0.00000
    188       1.9861      0.00000
    189       2.0499      0.00000
    190       2.1084      0.00000
    191       2.1515      0.00000
    192       2.1682      0.00000
    193       2.2124      0.00000
    194       2.2206      0.00000
    195       2.2728      0.00000
    196       2.3408      0.00000
    197       2.4124      0.00000
    198       2.4839      0.00000
    199       2.5541      0.00000
    200       2.6184      0.00000
    201       2.6580      0.00000
    202       2.6703      0.00000
    203       2.7141      0.00000
    204       2.7264      0.00000
    205       2.7797      0.00000
    206       2.7878      0.00000
    207       2.8443      0.00000
    208       2.8495      0.00000
    209       2.9055      0.00000
    210       2.9081      0.00000
    211       2.9622      0.00000
    212       2.9630      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.4827      2.00000
      2     -20.4809      2.00000
      3     -20.4799      2.00000
      4     -20.4761      2.00000
      5     -20.4700      2.00000
      6     -20.4651      2.00000
      7     -20.4592      2.00000
      8     -20.4519      2.00000
      9     -20.4439      2.00000
     10     -20.4353      2.00000
     11     -20.4262      2.00000
     12     -20.4167      2.00000
     13     -20.4068      2.00000
     14     -20.3967      2.00000
     15     -20.3865      2.00000
     16     -20.3762      2.00000
     17     -20.3661      2.00000
     18     -20.3560      2.00000
     19     -20.3463      2.00000
     20     -20.3369      2.00000
     21     -20.3279      2.00000
     22     -20.3195      2.00000
     23     -20.3116      2.00000
     24     -20.3044      2.00000
     25     -20.2979      2.00000
     26     -20.2919      2.00000
     27     -20.2866      2.00000
     28     -20.2821      2.00000
     29     -20.2791      2.00000
     30     -20.2753      2.00000
     31     -20.2708      2.00000
     32     -20.2702      2.00000
     33     -11.8013      2.00000
     34     -11.8013      2.00000
     35     -11.7891      2.00000
     36     -11.7891      2.00000
     37     -11.7879      2.00000
     38     -11.7879      2.00000
     39     -11.7871      2.00000
     40     -11.7870      2.00000
     41     -11.7856      2.00000
     42     -11.7855      2.00000
     43     -11.7832      2.00000
     44     -11.7830      2.00000
     45     -11.7818      2.00000
     46     -11.7818      2.00000
     47     -11.7806      2.00000
     48     -11.7798      2.00000
     49     -11.7786      2.00000
     50     -11.7779      2.00000
     51     -11.7770      2.00000
     52     -11.7764      2.00000
     53     -11.7746      2.00000
     54     -11.7725      2.00000
     55     -11.7725      2.00000
     56     -11.7719      2.00000
     57     -11.7691      2.00000
     58     -11.7664      2.00000
     59     -11.7640      2.00000
     60     -11.7615      2.00000
     61     -11.7597      2.00000
     62     -11.7573      2.00000
     63     -11.7535      2.00000
     64     -11.7533      2.00000
     65      -7.2411      2.00000
     66      -7.2411      2.00000
     67      -7.2354      2.00000
     68      -7.2353      2.00000
     69      -7.2287      2.00000
     70      -7.2286      2.00000
     71      -7.2172      2.00000
     72      -7.2172      2.00000
     73      -7.2011      2.00000
     74      -7.2010      2.00000
     75      -7.1841      2.00000
     76      -7.1839      2.00000
     77      -7.1649      2.00000
     78      -7.1647      2.00000
     79      -7.1442      2.00000
     80      -7.1432      2.00000
     81      -7.1237      2.00000
     82      -7.1205      2.00000
     83      -7.1040      2.00000
     84      -7.1018      2.00000
     85      -7.0885      2.00000
     86      -7.0706      2.00000
     87      -7.0508      2.00000
     88      -7.0308      2.00000
     89      -7.0113      2.00000
     90      -6.9926      2.00000
     91      -6.9751      2.00000
     92      -6.9594      2.00000
     93      -6.9472      2.00000
     94      -6.9358      2.00000
     95      -6.9258      2.00000
     96      -6.9216      2.00000
     97      -6.8722      2.00000
     98      -6.8496      2.00000
     99      -6.8195      2.00000
    100      -6.7817      2.00000
    101      -6.7390      2.00000
    102      -6.6944      2.00000
    103      -6.6478      2.00000
    104      -6.5998      2.00000
    105      -6.5509      2.00000
    106      -6.5017      2.00000
    107      -6.4870      2.00000
    108      -6.4821      2.00000
    109      -6.4767      2.00000
    110      -6.4669      2.00000
    111      -6.4526      2.00000
    112      -6.4524      2.00000
    113      -6.4374      2.00000
    114      -6.4197      2.00000
    115      -6.4036      2.00000
    116      -6.3992      2.00000
    117      -6.3765      2.00000
    118      -6.3553      2.00000
    119      -6.3519      2.00000
    120      -6.3256      2.00000
    121      -6.3081      2.00000
    122      -6.2978      2.00000
    123      -6.2689      2.00000
    124      -6.2620      2.00000
    125      -6.2389      2.00000
    126      -6.2174      2.00000
    127      -6.2083      2.00000
    128      -6.1774      2.00000
    129      -6.1744      2.00000
    130      -6.1463      2.00000
    131      -6.1334      2.00000
    132      -6.1154      2.00000
    133      -6.0944      2.00000
    134      -6.0850      2.00000
    135      -6.0578      2.00000
    136      -6.0554      2.00000
    137      -6.0268      2.00000
    138      -6.0235      2.00000
    139      -5.9995      2.00000
    140      -5.9918      2.00000
    141      -5.9738      2.00000
    142      -5.9627      2.00000
    143      -5.9499      2.00000
    144      -5.9364      2.00000
    145      -5.9279      2.00000
    146      -5.9128      2.00000
    147      -5.9080      2.00000
    148      -5.8920      2.00000
    149      -5.8903      2.00000
    150      -5.8750      2.00000
    151      -5.8738      2.00000
    152      -5.8635      2.00000
    153      -5.8586      2.00000
    154      -5.8529      2.00000
    155      -5.8471      2.00000
    156      -5.8436      2.00000
    157      -5.8400      2.00000
    158      -5.8367      2.00000
    159      -5.8278      2.00000
    160      -5.8245      2.00000
    161       1.4266      0.00000
    162       1.4266      0.00000
    163       1.4505      0.00000
    164       1.4505      0.00000
    165       1.4542      0.00000
    166       1.4573      0.00000
    167       1.4586      0.00000
    168       1.4645      0.00000
    169       1.4664      0.00000
    170       1.4684      0.00000
    171       1.4859      0.00000
    172       1.5099      0.00000
    173       1.5406      0.00000
    174       1.5781      0.00000
    175       1.6223      0.00000
    176       1.6732      0.00000
    177       1.7306      0.00000
    178       1.7941      0.00000
    179       1.8632      0.00000
    180       1.9278      0.00000
    181       1.9321      0.00000
    182       1.9365      0.00000
    183       1.9374      0.00000
    184       1.9450      0.00000
    185       1.9578      0.00000
    186       1.9716      0.00000
    187       1.9880      0.00000
    188       2.0075      0.00000
    189       2.0159      0.00000
    190       2.0297      0.00000
    191       2.0545      0.00000
    192       2.0818      0.00000
    193       2.0978      0.00000
    194       2.1117      0.00000
    195       2.1440      0.00000
    196       2.1784      0.00000
    197       2.1821      0.00000
    198       2.2149      0.00000
    199       2.2530      0.00000
    200       2.2675      0.00000
    201       2.2926      0.00000
    202       2.3333      0.00000
    203       2.3527      0.00000
    204       2.3747      0.00000
    205       2.4163      0.00000
    206       2.4360      0.00000
    207       2.4577      0.00000
    208       2.4986      0.00000
    209       2.5157      0.00000
    210       2.5386      0.00000
    211       2.5767      0.00000
    212       2.6067      0.00000

 k-point     5 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.4537      2.00000
      2     -20.4524      2.00000
      3     -20.4517      2.00000
      4     -20.4483      2.00000
      5     -20.4430      2.00000
      6     -20.4391      2.00000
      7     -20.4344      2.00000
      8     -20.4283      2.00000
      9     -20.4216      2.00000
     10     -20.4146      2.00000
     11     -20.4071      2.00000
     12     -20.3993      2.00000
     13     -20.3912      2.00000
     14     -20.3830      2.00000
     15     -20.3746      2.00000
     16     -20.3662      2.00000
     17     -20.3580      2.00000
     18     -20.3499      2.00000
     19     -20.3420      2.00000
     20     -20.3344      2.00000
     21     -20.3272      2.00000
     22     -20.3204      2.00000
     23     -20.3142      2.00000
     24     -20.3085      2.00000
     25     -20.3033      2.00000
     26     -20.2986      2.00000
     27     -20.2945      2.00000
     28     -20.2910      2.00000
     29     -20.2886      2.00000
     30     -20.2855      2.00000
     31     -20.2813      2.00000
     32     -20.2809      2.00000
     33     -11.7789      2.00000
     34     -11.7789      2.00000
     35     -11.7661      2.00000
     36     -11.7661      2.00000
     37     -11.7633      2.00000
     38     -11.7633      2.00000
     39     -11.7633      2.00000
     40     -11.7633      2.00000
     41     -11.7623      2.00000
     42     -11.7612      2.00000
     43     -11.7598      2.00000
     44     -11.7598      2.00000
     45     -11.7597      2.00000
     46     -11.7581      2.00000
     47     -11.7571      2.00000
     48     -11.7567      2.00000
     49     -11.7561      2.00000
     50     -11.7549      2.00000
     51     -11.7538      2.00000
     52     -11.7527      2.00000
     53     -11.7515      2.00000
     54     -11.7503      2.00000
     55     -11.7492      2.00000
     56     -11.7481      2.00000
     57     -11.7471      2.00000
     58     -11.7461      2.00000
     59     -11.7452      2.00000
     60     -11.7437      2.00000
     61     -11.7429      2.00000
     62     -11.7428      2.00000
     63     -11.7389      2.00000
     64     -11.7389      2.00000
     65      -7.1827      2.00000
     66      -7.1826      2.00000
     67      -7.1782      2.00000
     68      -7.1778      2.00000
     69      -7.1735      2.00000
     70      -7.1728      2.00000
     71      -7.1650      2.00000
     72      -7.1641      2.00000
     73      -7.1533      2.00000
     74      -7.1521      2.00000
     75      -7.1426      2.00000
     76      -7.1412      2.00000
     77      -7.1317      2.00000
     78      -7.1313      2.00000
     79      -7.1243      2.00000
     80      -7.1211      2.00000
     81      -7.1186      2.00000
     82      -7.1161      2.00000
     83      -7.1159      2.00000
     84      -7.1073      2.00000
     85      -7.0943      2.00000
     86      -7.0807      2.00000
     87      -7.0667      2.00000
     88      -7.0528      2.00000
     89      -7.0391      2.00000
     90      -7.0259      2.00000
     91      -7.0134      2.00000
     92      -7.0019      2.00000
     93      -6.9933      2.00000
     94      -6.9848      2.00000
     95      -6.9768      2.00000
     96      -6.9738      2.00000
     97      -6.8355      2.00000
     98      -6.8350      2.00000
     99      -6.8260      2.00000
    100      -6.8244      2.00000
    101      -6.8137      2.00000
    102      -6.8102      2.00000
    103      -6.7958      2.00000
    104      -6.7912      2.00000
    105      -6.7755      2.00000
    106      -6.7738      2.00000
    107      -6.7509      2.00000
    108      -6.7244      2.00000
    109      -6.6957      2.00000
    110      -6.6657      2.00000
    111      -6.6349      2.00000
    112      -6.6033      2.00000
    113      -6.5705      2.00000
    114      -6.5366      2.00000
    115      -6.5021      2.00000
    116      -6.4990      2.00000
    117      -6.4703      2.00000
    118      -6.4646      2.00000
    119      -6.4331      2.00000
    120      -6.4237      2.00000
    121      -6.3910      2.00000
    122      -6.3809      2.00000
    123      -6.3464      2.00000
    124      -6.3375      2.00000
    125      -6.3016      2.00000
    126      -6.2939      2.00000
    127      -6.2571      2.00000
    128      -6.2507      2.00000
    129      -6.2134      2.00000
    130      -6.2084      2.00000
    131      -6.1710      2.00000
    132      -6.1674      2.00000
    133      -6.1303      2.00000
    134      -6.1282      2.00000
    135      -6.0917      2.00000
    136      -6.0909      2.00000
    137      -6.0567      2.00000
    138      -6.0552      2.00000
    139      -6.0256      2.00000
    140      -6.0214      2.00000
    141      -5.9980      2.00000
    142      -5.9911      2.00000
    143      -5.9783      2.00000
    144      -5.9609      2.00000
    145      -5.9380      2.00000
    146      -5.9186      2.00000
    147      -5.9034      2.00000
    148      -5.9023      2.00000
    149      -5.8879      2.00000
    150      -5.8860      2.00000
    151      -5.8729      2.00000
    152      -5.8708      2.00000
    153      -5.8608      2.00000
    154      -5.8593      2.00000
    155      -5.8494      2.00000
    156      -5.8490      2.00000
    157      -5.8399      2.00000
    158      -5.8398      2.00000
    159      -5.8362      2.00000
    160      -5.8362      2.00000
    161       1.4284      0.00000
    162       1.4288      0.00000
    163       1.4337      0.00000
    164       1.4354      0.00000
    165       1.4409      0.00000
    166       1.4435      0.00000
    167       1.4542      0.00000
    168       1.4566      0.00000
    169       1.4726      0.00000
    170       1.4737      0.00000
    171       1.4914      0.00000
    172       1.4933      0.00000
    173       1.5102      0.00000
    174       1.5166      0.00000
    175       1.5319      0.00000
    176       1.5374      0.00000
    177       1.5493      0.00000
    178       1.5612      0.00000
    179       1.5965      0.00000
    180       1.6367      0.00000
    181       1.6781      0.00000
    182       1.6783      0.00000
    183       1.7012      0.00000
    184       1.7147      0.00000
    185       1.7397      0.00000
    186       1.7509      0.00000
    187       1.7883      0.00000
    188       1.7917      0.00000
    189       1.8366      0.00000
    190       1.8402      0.00000
    191       1.8861      0.00000
    192       1.8936      0.00000
    193       1.9398      0.00000
    194       1.9482      0.00000
    195       1.9964      0.00000
    196       2.0040      0.00000
    197       2.0543      0.00000
    198       2.0609      0.00000
    199       2.1122      0.00000
    200       2.1182      0.00000
    201       2.1692      0.00000
    202       2.1741      0.00000
    203       2.2235      0.00000
    204       2.2271      0.00000
    205       2.2730      0.00000
    206       2.2740      0.00000
    207       2.3020      0.00000
    208       2.3231      0.00000
    209       2.3693      0.00000
    210       2.4158      0.00000
    211       2.4614      0.00000
    212       2.5029      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.3868      2.00000
      2     -20.3867      2.00000
      3     -20.3863      2.00000
      4     -20.3838      2.00000
      5     -20.3808      2.00000
      6     -20.3797      2.00000
      7     -20.3780      2.00000
      8     -20.3750      2.00000
      9     -20.3720      2.00000
     10     -20.3691      2.00000
     11     -20.3660      2.00000
     12     -20.3627      2.00000
     13     -20.3593      2.00000
     14     -20.3560      2.00000
     15     -20.3526      2.00000
     16     -20.3493      2.00000
     17     -20.3460      2.00000
     18     -20.3429      2.00000
     19     -20.3400      2.00000
     20     -20.3371      2.00000
     21     -20.3345      2.00000
     22     -20.3321      2.00000
     23     -20.3300      2.00000
     24     -20.3283      2.00000
     25     -20.3267      2.00000
     26     -20.3254      2.00000
     27     -20.3248      2.00000
     28     -20.3236      2.00000
     29     -20.3227      2.00000
     30     -20.3217      2.00000
     31     -20.3179      2.00000
     32     -20.3178      2.00000
     33     -11.7455      2.00000
     34     -11.7455      2.00000
     35     -11.7370      2.00000
     36     -11.7354      2.00000
     37     -11.7351      2.00000
     38     -11.7336      2.00000
     39     -11.7298      2.00000
     40     -11.7281      2.00000
     41     -11.7270      2.00000
     42     -11.7266      2.00000
     43     -11.7257      2.00000
     44     -11.7247      2.00000
     45     -11.7235      2.00000
     46     -11.7224      2.00000
     47     -11.7201      2.00000
     48     -11.7200      2.00000
     49     -11.7177      2.00000
     50     -11.7177      2.00000
     51     -11.7153      2.00000
     52     -11.7148      2.00000
     53     -11.7129      2.00000
     54     -11.7124      2.00000
     55     -11.7101      2.00000
     56     -11.7101      2.00000
     57     -11.7083      2.00000
     58     -11.7082      2.00000
     59     -11.7057      2.00000
     60     -11.7057      2.00000
     61     -11.7018      2.00000
     62     -11.7018      2.00000
     63     -11.7016      2.00000
     64     -11.7016      2.00000
     65      -7.1543      2.00000
     66      -7.1514      2.00000
     67      -7.1490      2.00000
     68      -7.1433      2.00000
     69      -7.1382      2.00000
     70      -7.1382      2.00000
     71      -7.1349      2.00000
     72      -7.1346      2.00000
     73      -7.1344      2.00000
     74      -7.1319      2.00000
     75      -7.1308      2.00000
     76      -7.1263      2.00000
     77      -7.1254      2.00000
     78      -7.1246      2.00000
     79      -7.1175      2.00000
     80      -7.1163      2.00000
     81      -7.1162      2.00000
     82      -7.1115      2.00000
     83      -7.1093      2.00000
     84      -7.1048      2.00000
     85      -7.1043      2.00000
     86      -7.1033      2.00000
     87      -7.1007      2.00000
     88      -7.0982      2.00000
     89      -7.0938      2.00000
     90      -7.0934      2.00000
     91      -7.0910      2.00000
     92      -7.0884      2.00000
     93      -7.0780      2.00000
     94      -7.0760      2.00000
     95      -7.0346      2.00000
     96      -7.0325      2.00000
     97      -7.0046      2.00000
     98      -6.9991      2.00000
     99      -6.9859      2.00000
    100      -6.9811      2.00000
    101      -6.9582      2.00000
    102      -6.9553      2.00000
    103      -6.9319      2.00000
    104      -6.9204      2.00000
    105      -6.9014      2.00000
    106      -6.8841      2.00000
    107      -6.8650      2.00000
    108      -6.8475      2.00000
    109      -6.8226      2.00000
    110      -6.8094      2.00000
    111      -6.7756      2.00000
    112      -6.7687      2.00000
    113      -6.7256      2.00000
    114      -6.7251      2.00000
    115      -6.6787      2.00000
    116      -6.6735      2.00000
    117      -6.6296      2.00000
    118      -6.6199      2.00000
    119      -6.5783      2.00000
    120      -6.5657      2.00000
    121      -6.5257      2.00000
    122      -6.5108      2.00000
    123      -6.4676      2.00000
    124      -6.4601      2.00000
    125      -6.4150      2.00000
    126      -6.4004      2.00000
    127      -6.3614      2.00000
    128      -6.3482      2.00000
    129      -6.3092      2.00000
    130      -6.2978      2.00000
    131      -6.2595      2.00000
    132      -6.2545      2.00000
    133      -6.2174      2.00000
    134      -6.1794      2.00000
    135      -6.1410      2.00000
    136      -6.1399      2.00000
    137      -6.1041      2.00000
    138      -6.1000      2.00000
    139      -6.0664      2.00000
    140      -6.0609      2.00000
    141      -6.0303      2.00000
    142      -6.0252      2.00000
    143      -5.9971      2.00000
    144      -5.9931      2.00000
    145      -5.9676      2.00000
    146      -5.9643      2.00000
    147      -5.9416      2.00000
    148      -5.9390      2.00000
    149      -5.9191      2.00000
    150      -5.9172      2.00000
    151      -5.9002      2.00000
    152      -5.8988      2.00000
    153      -5.8860      2.00000
    154      -5.8852      2.00000
    155      -5.8735      2.00000
    156      -5.8731      2.00000
    157      -5.8631      2.00000
    158      -5.8629      2.00000
    159      -5.8589      2.00000
    160      -5.8588      2.00000
    161       1.1822      0.00000
    162       1.1823      0.00000
    163       1.1881      0.00000
    164       1.1886      0.00000
    165       1.1953      0.00000
    166       1.1963      0.00000
    167       1.2080      0.00000
    168       1.2095      0.00000
    169       1.2256      0.00000
    170       1.2280      0.00000
    171       1.2448      0.00000
    172       1.2484      0.00000
    173       1.2673      0.00000
    174       1.2724      0.00000
    175       1.2931      0.00000
    176       1.2996      0.00000
    177       1.3215      0.00000
    178       1.3290      0.00000
    179       1.3521      0.00000
    180       1.3587      0.00000
    181       1.3844      0.00000
    182       1.3877      0.00000
    183       1.4129      0.00000
    184       1.4181      0.00000
    185       1.4285      0.00000
    186       1.4562      0.00000
    187       1.4943      0.00000
    188       1.5335      0.00000
    189       1.5705      0.00000
    190       1.6053      0.00000
    191       1.6360      0.00000
    192       1.6551      0.00000
    193       1.8210      0.00000
    194       1.8397      0.00000
    195       1.8675      0.00000
    196       1.9062      0.00000
    197       1.9518      0.00000
    198       2.0011      0.00000
    199       2.0539      0.00000
    200       2.1083      0.00000
    201       2.1624      0.00000
    202       2.2121      0.00000
    203       2.2316      0.00000
    204       2.2444      0.00000
    205       2.2742      0.00000
    206       2.2793      0.00000
    207       2.3230      0.00000
    208       2.3244      0.00000
    209       2.3709      0.00000
    210       2.3739      0.00000
    211       2.4192      0.00000
    212       2.4215      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.3888      2.00000
      2     -20.3885      2.00000
      3     -20.3883      2.00000
      4     -20.3855      2.00000
      5     -20.3820      2.00000
      6     -20.3803      2.00000
      7     -20.3780      2.00000
      8     -20.3744      2.00000
      9     -20.3707      2.00000
     10     -20.3669      2.00000
     11     -20.3630      2.00000
     12     -20.3588      2.00000
     13     -20.3546      2.00000
     14     -20.3504      2.00000
     15     -20.3462      2.00000
     16     -20.3421      2.00000
     17     -20.3381      2.00000
     18     -20.3342      2.00000
     19     -20.3305      2.00000
     20     -20.3271      2.00000
     21     -20.3239      2.00000
     22     -20.3210      2.00000
     23     -20.3184      2.00000
     24     -20.3163      2.00000
     25     -20.3143      2.00000
     26     -20.3127      2.00000
     27     -20.3117      2.00000
     28     -20.3104      2.00000
     29     -20.3094      2.00000
     30     -20.3082      2.00000
     31     -20.3043      2.00000
     32     -20.3043      2.00000
     33     -12.1542      2.00000
     34     -12.1542      2.00000
     35     -12.1456      2.00000
     36     -12.1456      2.00000
     37     -12.1452      2.00000
     38     -12.1450      2.00000
     39     -12.1431      2.00000
     40     -12.1428      2.00000
     41     -12.1421      2.00000
     42     -12.1416      2.00000
     43     -12.1388      2.00000
     44     -12.1380      2.00000
     45     -12.1372      2.00000
     46     -12.1358      2.00000
     47     -12.1348      2.00000
     48     -12.1332      2.00000
     49     -12.1321      2.00000
     50     -12.1304      2.00000
     51     -12.1295      2.00000
     52     -12.1275      2.00000
     53     -12.1272      2.00000
     54     -12.1250      2.00000
     55     -12.1247      2.00000
     56     -12.1229      2.00000
     57     -12.1223      2.00000
     58     -12.1205      2.00000
     59     -12.1204      2.00000
     60     -12.1179      2.00000
     61     -12.1165      2.00000
     62     -12.1163      2.00000
     63     -12.1140      2.00000
     64     -12.1138      2.00000
     65      -6.6232      2.00000
     66      -6.6231      2.00000
     67      -6.6195      2.00000
     68      -6.6190      2.00000
     69      -6.6158      2.00000
     70      -6.6150      2.00000
     71      -6.6082      2.00000
     72      -6.6072      2.00000
     73      -6.5972      2.00000
     74      -6.5955      2.00000
     75      -6.5862      2.00000
     76      -6.5837      2.00000
     77      -6.5734      2.00000
     78      -6.5705      2.00000
     79      -6.5595      2.00000
     80      -6.5555      2.00000
     81      -6.5448      2.00000
     82      -6.5404      2.00000
     83      -6.5310      2.00000
     84      -6.5291      2.00000
     85      -6.5125      2.00000
     86      -6.4939      2.00000
     87      -6.4743      2.00000
     88      -6.4540      2.00000
     89      -6.4333      2.00000
     90      -6.4126      2.00000
     91      -6.3929      2.00000
     92      -6.3757      2.00000
     93      -6.3627      2.00000
     94      -6.3618      2.00000
     95      -6.3474      2.00000
     96      -6.3463      2.00000
     97      -6.3310      2.00000
     98      -6.3283      2.00000
     99      -6.3177      2.00000
    100      -6.3137      2.00000
    101      -6.2952      2.00000
    102      -6.2724      2.00000
    103      -6.2484      2.00000
    104      -6.2415      2.00000
    105      -6.2389      2.00000
    106      -6.2370      2.00000
    107      -6.2319      2.00000
    108      -6.2242      2.00000
    109      -6.2240      2.00000
    110      -6.2168      2.00000
    111      -6.2084      2.00000
    112      -6.2001      2.00000
    113      -6.1984      2.00000
    114      -6.1875      2.00000
    115      -6.1766      2.00000
    116      -6.1760      2.00000
    117      -6.1639      2.00000
    118      -6.1542      2.00000
    119      -6.1513      2.00000
    120      -6.1385      2.00000
    121      -6.1333      2.00000
    122      -6.1256      2.00000
    123      -6.1153      2.00000
    124      -6.1130      2.00000
    125      -6.1128      2.00000
    126      -6.1043      2.00000
    127      -6.1014      2.00000
    128      -6.1001      2.00000
    129      -6.0910      2.00000
    130      -6.0878      2.00000
    131      -6.0877      2.00000
    132      -6.0759      2.00000
    133      -6.0757      2.00000
    134      -6.0736      2.00000
    135      -6.0645      2.00000
    136      -6.0610      2.00000
    137      -6.0606      2.00000
    138      -6.0539      2.00000
    139      -6.0485      2.00000
    140      -6.0482      2.00000
    141      -6.0439      2.00000
    142      -6.0390      2.00000
    143      -6.0387      2.00000
    144      -6.0347      2.00000
    145      -6.0298      2.00000
    146      -6.0296      2.00000
    147      -6.0265      2.00000
    148      -6.0214      2.00000
    149      -6.0214      2.00000
    150      -6.0191      2.00000
    151      -6.0184      2.00000
    152      -6.0183      2.00000
    153      -6.0126      2.00000
    154      -6.0069      2.00000
    155      -6.0020      2.00000
    156      -5.9979      2.00000
    157      -5.9953      2.00000
    158      -5.9919      2.00000
    159      -5.9875      2.00000
    160      -5.9870      2.00000
    161       1.0497      0.00000
    162       1.0522      0.00000
    163       1.0564      0.00000
    164       1.0639      0.00000
    165       1.0718      0.00000
    166       1.0850      0.00000
    167       1.0952      0.00000
    168       1.1151      0.00000
    169       1.1261      0.00000
    170       1.1544      0.00000
    171       1.1629      0.00000
    172       1.2016      0.00000
    173       1.2051      0.00000
    174       1.2500      0.00000
    175       1.2575      0.00000
    176       1.2973      0.00000
    177       1.3196      0.00000
    178       1.3439      0.00000
    179       1.3862      0.00000
    180       1.3876      0.00000
    181       1.4243      0.00000
    182       1.4554      0.00000
    183       1.4605      0.00000
    184       1.4733      0.00000
    185       1.5364      0.00000
    186       1.6136      0.00000
    187       1.6902      0.00000
    188       1.7634      0.00000
    189       1.7929      0.00000
    190       1.7932      0.00000
    191       1.7938      0.00000
    192       1.7952      0.00000
    193       1.7957      0.00000
    194       1.7969      0.00000
    195       1.8001      0.00000
    196       1.8007      0.00000
    197       1.8038      0.00000
    198       1.8069      0.00000
    199       1.8082      0.00000
    200       1.8108      0.00000
    201       1.8124      0.00000
    202       1.8152      0.00000
    203       1.8260      0.00000
    204       1.8287      0.00000
    205       1.8386      0.00000
    206       1.8543      0.00000
    207       1.8712      0.00000
    208       1.8894      0.00000
    209       1.9007      0.00000
    210       1.9175      0.00000
    211       1.9496      0.00000
    212       1.9869      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.3719      2.00000
      2     -20.3719      2.00000
      3     -20.3715      2.00000
      4     -20.3689      2.00000
      5     -20.3658      2.00000
      6     -20.3646      2.00000
      7     -20.3629      2.00000
      8     -20.3597      2.00000
      9     -20.3566      2.00000
     10     -20.3536      2.00000
     11     -20.3504      2.00000
     12     -20.3469      2.00000
     13     -20.3435      2.00000
     14     -20.3400      2.00000
     15     -20.3366      2.00000
     16     -20.3332      2.00000
     17     -20.3300      2.00000
     18     -20.3269      2.00000
     19     -20.3239      2.00000
     20     -20.3211      2.00000
     21     -20.3185      2.00000
     22     -20.3161      2.00000
     23     -20.3141      2.00000
     24     -20.3124      2.00000
     25     -20.3109      2.00000
     26     -20.3096      2.00000
     27     -20.3091      2.00000
     28     -20.3080      2.00000
     29     -20.3071      2.00000
     30     -20.3063      2.00000
     31     -20.3024      2.00000
     32     -20.3024      2.00000
     33     -12.1284      2.00000
     34     -12.1284      2.00000
     35     -12.1152      2.00000
     36     -12.1152      2.00000
     37     -12.1143      2.00000
     38     -12.1143      2.00000
     39     -12.1124      2.00000
     40     -12.1124      2.00000
     41     -12.1118      2.00000
     42     -12.1118      2.00000
     43     -12.1115      2.00000
     44     -12.1115      2.00000
     45     -12.1106      2.00000
     46     -12.1106      2.00000
     47     -12.1095      2.00000
     48     -12.1095      2.00000
     49     -12.1087      2.00000
     50     -12.1087      2.00000
     51     -12.1081      2.00000
     52     -12.1080      2.00000
     53     -12.1069      2.00000
     54     -12.1068      2.00000
     55     -12.1064      2.00000
     56     -12.1060      2.00000
     57     -12.1055      2.00000
     58     -12.1054      2.00000
     59     -12.1046      2.00000
     60     -12.1046      2.00000
     61     -12.1017      2.00000
     62     -12.1017      2.00000
     63     -12.1011      2.00000
     64     -12.1011      2.00000
     65      -6.6120      2.00000
     66      -6.6119      2.00000
     67      -6.6076      2.00000
     68      -6.6073      2.00000
     69      -6.6030      2.00000
     70      -6.6023      2.00000
     71      -6.5942      2.00000
     72      -6.5933      2.00000
     73      -6.5817      2.00000
     74      -6.5803      2.00000
     75      -6.5691      2.00000
     76      -6.5669      2.00000
     77      -6.5547      2.00000
     78      -6.5518      2.00000
     79      -6.5385      2.00000
     80      -6.5350      2.00000
     81      -6.5216      2.00000
     82      -6.5176      2.00000
     83      -6.5052      2.00000
     84      -6.4997      2.00000
     85      -6.4894      2.00000
     86      -6.4825      2.00000
     87      -6.4749      2.00000
     88      -6.4694      2.00000
     89      -6.4649      2.00000
     90      -6.4620      2.00000
     91      -6.4594      2.00000
     92      -6.4567      2.00000
     93      -6.4508      2.00000
     94      -6.4474      2.00000
     95      -6.4423      2.00000
     96      -6.4346      2.00000
     97      -6.4324      2.00000
     98      -6.4242      2.00000
     99      -6.4208      2.00000
    100      -6.4123      2.00000
    101      -6.4093      2.00000
    102      -6.3998      2.00000
    103      -6.3985      2.00000
    104      -6.3951      2.00000
    105      -6.3845      2.00000
    106      -6.3690      2.00000
    107      -6.3528      2.00000
    108      -6.3362      2.00000
    109      -6.3209      2.00000
    110      -6.3092      2.00000
    111      -6.2999      2.00000
    112      -6.2874      2.00000
    113      -6.2706      2.00000
    114      -6.2518      2.00000
    115      -6.2325      2.00000
    116      -6.2152      2.00000
    117      -6.2130      2.00000
    118      -6.2044      2.00000
    119      -6.1943      2.00000
    120      -6.1917      2.00000
    121      -6.1763      2.00000
    122      -6.1757      2.00000
    123      -6.1597      2.00000
    124      -6.1575      2.00000
    125      -6.1452      2.00000
    126      -6.1406      2.00000
    127      -6.1335      2.00000
    128      -6.1265      2.00000
    129      -6.1247      2.00000
    130      -6.1245      2.00000
    131      -6.1241      2.00000
    132      -6.1210      2.00000
    133      -6.1205      2.00000
    134      -6.1184      2.00000
    135      -6.1180      2.00000
    136      -6.1101      2.00000
    137      -6.0985      2.00000
    138      -6.0914      2.00000
    139      -6.0867      2.00000
    140      -6.0800      2.00000
    141      -6.0721      2.00000
    142      -6.0679      2.00000
    143      -6.0678      2.00000
    144      -6.0651      2.00000
    145      -6.0648      2.00000
    146      -6.0641      2.00000
    147      -6.0618      2.00000
    148      -6.0611      2.00000
    149      -6.0595      2.00000
    150      -6.0568      2.00000
    151      -6.0568      2.00000
    152      -6.0544      2.00000
    153      -6.0514      2.00000
    154      -6.0514      2.00000
    155      -6.0503      2.00000
    156      -6.0501      2.00000
    157      -6.0500      2.00000
    158      -6.0451      2.00000
    159      -6.0395      2.00000
    160      -6.0381      2.00000
    161       1.1971      0.00000
    162       1.1971      0.00000
    163       1.2092      0.00000
    164       1.2098      0.00000
    165       1.2163      0.00000
    166       1.2190      0.00000
    167       1.2250      0.00000
    168       1.2311      0.00000
    169       1.2372      0.00000
    170       1.2465      0.00000
    171       1.2535      0.00000
    172       1.2650      0.00000
    173       1.2725      0.00000
    174       1.2826      0.00000
    175       1.2962      0.00000
    176       1.2995      0.00000
    177       1.3159      0.00000
    178       1.3221      0.00000
    179       1.3315      0.00000
    180       1.3404      0.00000
    181       1.3502      0.00000
    182       1.3511      0.00000
    183       1.3571      0.00000
    184       1.3585      0.00000
    185       1.3682      0.00000
    186       1.3810      0.00000
    187       1.4027      0.00000
    188       1.4309      0.00000
    189       1.4435      0.00000
    190       1.4442      0.00000
    191       1.4458      0.00000
    192       1.4468      0.00000
    193       1.4493      0.00000
    194       1.4522      0.00000
    195       1.4650      0.00000
    196       1.4656      0.00000
    197       1.4841      0.00000
    198       1.4883      0.00000
    199       1.5092      0.00000
    200       1.5119      0.00000
    201       1.5360      0.00000
    202       1.5380      0.00000
    203       1.5613      0.00000
    204       1.5658      0.00000
    205       1.5847      0.00000
    206       1.5872      0.00000
    207       1.6054      0.00000
    208       1.6310      0.00000
    209       1.6588      0.00000
    210       1.6878      0.00000
    211       1.7177      0.00000
    212       1.7527      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.3377      2.00000
      2     -20.3377      2.00000
      3     -20.3362      2.00000
      4     -20.3347      2.00000
      5     -20.3332      2.00000
      6     -20.3331      2.00000
      7     -20.3320      2.00000
      8     -20.3298      2.00000
      9     -20.3285      2.00000
     10     -20.3276      2.00000
     11     -20.3262      2.00000
     12     -20.3245      2.00000
     13     -20.3231      2.00000
     14     -20.3218      2.00000
     15     -20.3204      2.00000
     16     -20.3191      2.00000
     17     -20.3179      2.00000
     18     -20.3168      2.00000
     19     -20.3158      2.00000
     20     -20.3149      2.00000
     21     -20.3142      2.00000
     22     -20.3136      2.00000
     23     -20.3128      2.00000
     24     -20.3120      2.00000
     25     -20.3118      2.00000
     26     -20.3113      2.00000
     27     -20.3094      2.00000
     28     -20.3094      2.00000
     29     -20.3067      2.00000
     30     -20.3067      2.00000
     31     -20.3063      2.00000
     32     -20.3063      2.00000
     33     -12.0945      2.00000
     34     -12.0945      2.00000
     35     -12.0861      2.00000
     36     -12.0859      2.00000
     37     -12.0857      2.00000
     38     -12.0852      2.00000
     39     -12.0834      2.00000
     40     -12.0832      2.00000
     41     -12.0823      2.00000
     42     -12.0819      2.00000
     43     -12.0790      2.00000
     44     -12.0786      2.00000
     45     -12.0767      2.00000
     46     -12.0767      2.00000
     47     -12.0741      2.00000
     48     -12.0741      2.00000
     49     -12.0714      2.00000
     50     -12.0712      2.00000
     51     -12.0685      2.00000
     52     -12.0684      2.00000
     53     -12.0660      2.00000
     54     -12.0659      2.00000
     55     -12.0633      2.00000
     56     -12.0633      2.00000
     57     -12.0614      2.00000
     58     -12.0614      2.00000
     59     -12.0588      2.00000
     60     -12.0588      2.00000
     61     -12.0548      2.00000
     62     -12.0548      2.00000
     63     -12.0546      2.00000
     64     -12.0546      2.00000
     65      -6.6997      2.00000
     66      -6.6997      2.00000
     67      -6.6951      2.00000
     68      -6.6949      2.00000
     69      -6.6902      2.00000
     70      -6.6898      2.00000
     71      -6.6814      2.00000
     72      -6.6809      2.00000
     73      -6.6694      2.00000
     74      -6.6685      2.00000
     75      -6.6578      2.00000
     76      -6.6565      2.00000
     77      -6.6457      2.00000
     78      -6.6438      2.00000
     79      -6.6336      2.00000
     80      -6.6309      2.00000
     81      -6.6226      2.00000
     82      -6.6192      2.00000
     83      -6.6128      2.00000
     84      -6.6109      2.00000
     85      -6.6047      2.00000
     86      -6.6030      2.00000
     87      -6.5996      2.00000
     88      -6.5989      2.00000
     89      -6.5926      2.00000
     90      -6.5833      2.00000
     91      -6.5757      2.00000
     92      -6.5682      2.00000
     93      -6.5617      2.00000
     94      -6.5599      2.00000
     95      -6.5471      2.00000
     96      -6.5471      2.00000
     97      -6.3951      2.00000
     98      -6.3950      2.00000
     99      -6.3902      2.00000
    100      -6.3899      2.00000
    101      -6.3839      2.00000
    102      -6.3838      2.00000
    103      -6.3743      2.00000
    104      -6.3730      2.00000
    105      -6.3619      2.00000
    106      -6.3590      2.00000
    107      -6.3494      2.00000
    108      -6.3439      2.00000
    109      -6.3355      2.00000
    110      -6.3282      2.00000
    111      -6.3206      2.00000
    112      -6.3173      2.00000
    113      -6.3054      2.00000
    114      -6.2899      2.00000
    115      -6.2795      2.00000
    116      -6.2779      2.00000
    117      -6.2717      2.00000
    118      -6.2574      2.00000
    119      -6.2442      2.00000
    120      -6.2336      2.00000
    121      -6.2255      2.00000
    122      -6.2187      2.00000
    123      -6.2122      2.00000
    124      -6.2060      2.00000
    125      -6.2005      2.00000
    126      -6.1968      2.00000
    127      -6.1946      2.00000
    128      -6.1932      2.00000
    129      -6.1922      2.00000
    130      -6.1895      2.00000
    131      -6.1881      2.00000
    132      -6.1856      2.00000
    133      -6.1840      2.00000
    134      -6.1820      2.00000
    135      -6.1788      2.00000
    136      -6.1785      2.00000
    137      -6.1711      2.00000
    138      -6.1678      2.00000
    139      -6.1634      2.00000
    140      -6.1624      2.00000
    141      -6.1582      2.00000
    142      -6.1555      2.00000
    143      -6.1531      2.00000
    144      -6.1514      2.00000
    145      -6.1469      2.00000
    146      -6.1430      2.00000
    147      -6.1425      2.00000
    148      -6.1400      2.00000
    149      -6.1362      2.00000
    150      -6.1327      2.00000
    151      -6.1327      2.00000
    152      -6.1302      2.00000
    153      -6.1255      2.00000
    154      -6.1254      2.00000
    155      -6.1232      2.00000
    156      -6.1230      2.00000
    157      -6.1229      2.00000
    158      -6.1156      2.00000
    159      -6.1084      2.00000
    160      -6.1058      2.00000
    161       0.8527      0.00000
    162       0.8558      0.00000
    163       0.8648      0.00000
    164       0.8821      0.00000
    165       0.9024      0.00000
    166       0.9244      0.00000
    167       0.9380      0.00000
    168       0.9409      0.00000
    169       0.9466      0.00000
    170       0.9488      0.00000
    171       0.9585      0.00000
    172       0.9639      0.00000
    173       0.9786      0.00000
    174       0.9807      0.00000
    175       0.9972      0.00000
    176       1.0024      0.00000
    177       1.0208      0.00000
    178       1.0230      0.00000
    179       1.0442      0.00000
    180       1.0458      0.00000
    181       1.0662      0.00000
    182       1.0693      0.00000
    183       1.0878      0.00000
    184       1.0904      0.00000
    185       1.1065      0.00000
    186       1.1078      0.00000
    187       1.1236      0.00000
    188       1.1239      0.00000
    189       1.1377      0.00000
    190       1.1377      0.00000
    191       1.1443      0.00000
    192       1.1444      0.00000
    193       1.4327      0.00000
    194       1.4327      0.00000
    195       1.4408      0.00000
    196       1.4470      0.00000
    197       1.4533      0.00000
    198       1.4605      0.00000
    199       1.4718      0.00000
    200       1.4853      0.00000
    201       1.5009      0.00000
    202       1.5194      0.00000
    203       1.5402      0.00000
    204       1.5636      0.00000
    205       1.5871      0.00000
    206       1.5953      0.00000
    207       1.6032      0.00000
    208       1.6077      0.00000
    209       1.6238      0.00000
    210       1.6270      0.00000
    211       1.6443      0.00000
    212       1.6463      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
 10.189  13.549  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.549  18.016  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.305   0.000   0.000   8.420  -0.000  -0.000
 -0.005  -0.006   0.000  -4.335   0.000  -0.000   8.466  -0.000
 -0.000  -0.000   0.000   0.000  -4.305  -0.000  -0.000   8.420
  0.000   0.000   8.420  -0.000  -0.000 -18.605   0.000   0.000
  0.019   0.025  -0.000   8.466  -0.000   0.000 -18.671   0.000
  0.000   0.000  -0.000  -0.000   8.420   0.000   0.000 -18.604
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.840  -0.003  -1.186   0.000  -0.000  -0.224   0.000
 -3.840   1.841   0.002   0.762   0.000   0.000   0.136   0.000
 -0.003   0.002   1.180  -0.001   0.000   0.073  -0.000   0.000
 -1.186   0.762  -0.001   2.362   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.183   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      3.3652: real time      3.3891
    FORLOC:  cpu time      0.3590: real time      0.3607
    FORNL :  cpu time     28.0941: real time     29.0780
    STRESS:  cpu time    125.3434: real time    126.3494
    FORCOR:  cpu time      0.9132: real time      0.9183
    FORHAR:  cpu time      0.5216: real time      0.5245
    MIXING:  cpu time      0.0888: real time      0.0894
    OFIELD:  cpu time      0.0003: real time      0.0004

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

         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)   -6.48280

 E6    (eV) :    -4.8535
 E8    (eV) :    -1.6293
 % E8        : 25.13
    FORVDW:  cpu time      0.9800: real time      0.9847

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   234.92499   234.92499   234.92499
  Ewald  558321.18213************568166.13745     0.00000     0.00000    -0.00000
  Hartree564387.97365************567256.93416     0.00000     0.00000    -0.00000
  E(xc)   -1253.94905 -1253.23418 -1206.26501    -0.00000    -0.00000    -0.00000
  Local  ************************************    -0.00000     0.00000     0.00000
  n-local  -446.04161  -446.14467  -617.42369     0.00000     0.00000    -0.30909
  augment    19.11616    19.18374    17.07987     0.00000    -0.00000    -0.00000
  Kinetic  5602.56692  5601.37498  4624.10227     0.00000    -0.00000    -0.25584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.24988    -7.89086    -7.19947     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05982     0.13155    -0.09388     0.00000     0.00000     0.00000
  in kB      -0.04939     0.10861    -0.07751     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1940.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000113.727370178  0.000000000     0.000000000  0.008792958  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062113.727370178  4.246223031     0.248841019  0.008792958  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E-14 0.216E+04 -.137E+03   0.377E-14 -.216E+04 0.144E+03   -.872E-19 -.492E-01 -.671E+01   0.625E-13 -.177E-02 0.535E-02
   0.401E-13 -.189E+04 -.133E+03   -.182E-13 0.189E+04 0.140E+03   -.457E-18 0.235E-04 -.686E+01   -.640E-13 -.602E-02 -.543E-02
   0.187E-14 -.175E+04 -.133E+03   0.573E-14 0.175E+04 0.140E+03   -.692E-19 0.172E-03 -.686E+01   -.434E-13 -.550E-02 -.439E-02
   -.144E-14 0.772E+03 -.133E+03   0.870E-14 -.772E+03 0.140E+03   0.364E-18 0.184E-03 -.686E+01   0.160E-13 -.860E-02 -.102E-02
   -.761E-15 -.912E+03 -.133E+03   -.133E-15 0.912E+03 0.140E+03   0.815E-18 -.188E-03 -.686E+01   -.253E-13 0.699E-02 -.753E-03
   0.210E-16 0.491E+03 -.133E+03   0.648E-14 -.491E+03 0.140E+03   -.745E-19 -.333E-04 -.686E+01   0.236E-13 -.211E-02 -.290E-04
   0.390E-13 0.351E+03 -.133E+03   -.196E-13 -.351E+03 0.140E+03   -.519E-18 -.116E-03 -.686E+01   0.320E-13 0.850E-03 0.497E-03
   -.149E-14 0.210E+03 -.133E+03   0.386E-14 -.210E+03 0.140E+03   0.206E-18 -.117E-03 -.686E+01   0.419E-13 0.178E-02 0.822E-03
   0.475E-13 0.702E+02 -.133E+03   -.190E-13 -.702E+02 0.140E+03   0.472E-18 -.452E-04 -.686E+01   0.497E-14 0.849E-03 0.956E-03
   0.445E-13 0.912E+03 -.133E+03   -.175E-13 -.912E+03 0.140E+03   0.133E-18 0.188E-03 -.686E+01   0.248E-13 -.699E-02 -.753E-03
   0.412E-13 -.161E+04 -.133E+03   -.165E-13 0.161E+04 0.140E+03   0.811E-18 0.182E-03 -.686E+01   -.636E-13 -.569E-02 0.124E-02
   -.235E-14 -.702E+02 -.133E+03   0.369E-14 0.702E+02 0.140E+03   0.560E-18 0.452E-04 -.686E+01   0.161E-14 -.849E-03 0.956E-03
   0.401E-13 -.210E+03 -.133E+03   -.192E-13 0.210E+03 0.140E+03   -.385E-18 0.117E-03 -.686E+01   -.315E-13 -.178E-02 0.822E-03
   -.153E-14 -.119E+04 -.133E+03   0.639E-14 0.119E+04 0.140E+03   -.809E-18 0.124E-03 -.686E+01   -.106E-13 -.609E-02 0.180E-02
   0.355E-13 -.133E+04 -.133E+03   -.192E-13 0.133E+04 0.140E+03   -.905E-18 0.225E-03 -.686E+01   -.473E-13 -.943E-02 0.314E-02
   -.343E-14 -.351E+03 -.133E+03   0.342E-14 0.351E+03 0.140E+03   -.399E-18 0.116E-03 -.686E+01   -.177E-13 -.850E-03 0.497E-03
   0.384E-13 -.491E+03 -.133E+03   -.193E-13 0.491E+03 0.140E+03   -.469E-18 0.333E-04 -.686E+01   -.166E-13 0.211E-02 -.290E-04
   -.389E-15 -.631E+03 -.133E+03   0.349E-14 0.631E+03 0.140E+03   0.916E-18 -.900E-04 -.686E+01   -.236E-13 0.606E-02 -.648E-03
   0.478E-13 -.772E+03 -.133E+03   -.191E-13 0.772E+03 0.140E+03   0.513E-18 -.184E-03 -.686E+01   -.150E-13 0.860E-02 -.102E-02
   -.542E-15 -.147E+04 -.133E+03   0.477E-14 0.147E+04 0.140E+03   -.774E-19 0.203E-03 -.686E+01   -.544E-14 -.824E-02 0.384E-02
   -.127E-15 0.105E+04 -.133E+03   0.682E-14 -.105E+04 0.140E+03   0.218E-18 0.666E-04 -.686E+01   0.449E-13 -.772E-03 0.198E-03
   0.409E-13 0.631E+03 -.133E+03   -.220E-13 -.631E+03 0.140E+03   -.894E-18 0.900E-04 -.686E+01   0.364E-13 -.606E-02 -.648E-03
   -.144E-14 0.161E+04 -.133E+03   -.483E-15 -.161E+04 0.140E+03   0.508E-18 -.182E-03 -.686E+01   0.269E-13 0.569E-02 0.124E-02
   0.423E-13 0.204E+04 -.133E+03   -.154E-13 -.204E+04 0.140E+03   0.319E-18 -.623E-03 -.686E+01   0.349E-13 0.334E-02 -.283E-02
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 -----------------------------------------------------------------------------------------------
   0.180E-11 0.425E-07 -.779E+03   -.430E-14 0.455E-12 0.244E-11   0.121E-17 0.139E-16 0.779E+03   -.123E-12 -.206E-09 0.416E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171         0.000000     -0.005374     -0.064346
      2.00932     88.97077      2.18482        -0.000000     -0.001242      0.003071
      0.00000     86.59246      0.06171         0.000000     -0.000399      0.002477
      0.00000     43.78302      0.06171        -0.000000     -0.000143      0.000407
      0.00000     72.32265      0.06171         0.000000      0.000105      0.000394
      0.00000     48.53963      0.06171        -0.000000     -0.000035     -0.000391
      2.00932     50.91793      2.18482        -0.000000      0.000013     -0.000722
      0.00000     53.29623      0.06171        -0.000000      0.000025     -0.000890
      2.00932     55.67453      2.18482        -0.000000      0.000015     -0.000954
      2.00932     41.40472      2.18482         0.000000     -0.000105      0.000394
      2.00932     84.21416      2.18482         0.000000     -0.000205     -0.001189
      0.00000     58.05284      0.06171        -0.000000     -0.000015     -0.000954
      2.00932     60.43114      2.18482        -0.000000     -0.000025     -0.000890
      0.00000     77.07925      0.06171        -0.000000     -0.000135     -0.001275
      2.00932     79.45756      2.18482         0.000000     -0.000223     -0.002467
      0.00000     62.80944      0.06171        -0.000000     -0.000013     -0.000722
      2.00932     65.18774      2.18482        -0.000000      0.000035     -0.000391
      0.00000     67.56605      0.06171        -0.000000      0.000104      0.000045
      2.00932     69.94435      2.18482        -0.000000      0.000143      0.000407
      0.00000     81.83586      0.06171        -0.000000     -0.000217     -0.003082
      0.00000     39.02642      0.06171         0.000000      0.000007     -0.000121
      2.00932     46.16132      2.18482        -0.000000     -0.000104      0.000045
      0.00000     29.51321      0.06171        -0.000000      0.000205     -0.001189
      2.00932     22.37830      2.18482        -0.000000      0.006443      0.003222
      2.00932     93.72737      2.18482         0.000000      0.005374     -0.064346
      2.00932     36.64812      2.18482        -0.000000      0.000135     -0.001275
      0.00000     34.26981      0.06171        -0.000000      0.000223     -0.002467
      2.00932     74.70095      2.18482         0.000000     -0.000007     -0.000121
      2.00932     27.13491      2.18482         0.000000      0.000399      0.002477
      2.00932     31.89151      2.18482         0.000000      0.000217     -0.003082
      0.00000     91.34907      0.06171         0.000000     -0.006443      0.003222
      0.00000     24.75660      0.06171        -0.000000      0.001242      0.003071
      2.00932     27.13491      3.27724        -0.000000      0.000263      0.000668
      0.00000     24.75660      1.15413         0.000000      0.000555      0.000613
      0.00000     58.05284      1.15413        -0.000000     -0.000046      0.000455
      2.00932     60.43114      3.27724        -0.000000     -0.000100      0.000441
      2.00932     93.72737      3.27724        -0.000000     -0.000445      0.040562
      2.00932     22.37830      3.27724        -0.000000      0.001623      0.000491
      0.00000     62.80944      1.15413         0.000000     -0.000074      0.000416
      2.00932     65.18774      3.27724        -0.000000      0.000046      0.000418
      2.00932     79.45756      3.27724        -0.000000     -0.000316      0.000308
      0.00000     77.07925      1.15413        -0.000000     -0.000212      0.000546
      0.00000     20.00000      1.15413         0.000000      0.000445      0.040562
      0.00000     91.34907      1.15413        -0.000000     -0.001623      0.000491
      2.00932     55.67453      3.27724         0.000000      0.000046      0.000455
      2.00932     88.97077      3.27724         0.000000     -0.000555      0.000613
      2.00932     36.64812      3.27724        -0.000000      0.000212      0.000546
      0.00000     86.59246      1.15413        -0.000000     -0.000263      0.000668
      0.00000     34.26981      1.15413        -0.000000      0.000316      0.000308
      0.00000     39.02642      1.15413         0.000000     -0.000011      0.000670
      2.00932     41.40472      3.27724        -0.000000     -0.000216      0.000641
      0.00000     72.32265      1.15413        -0.000000      0.000216      0.000641
      0.00000     67.56605      1.15413        -0.000000      0.000193      0.000468
      0.00000     43.78302      1.15413        -0.000000     -0.000271      0.000555
      2.00932     46.16132      3.27724        -0.000000     -0.000193      0.000468
      2.00932     31.89151      3.27724        -0.000000      0.000264      0.000168
      2.00932     74.70095      3.27724         0.000000      0.000011      0.000670
      0.00000     29.51321      1.15413         0.000000      0.000188      0.000386
      0.00000     48.53963      1.15413        -0.000000     -0.000046      0.000418
      2.00932     50.91793      3.27724         0.000000      0.000074      0.000416
      2.00932     84.21416      3.27724         0.000000     -0.000188      0.000386
      0.00000     81.83586      1.15413        -0.000000     -0.000264      0.000168
      0.00000     53.29623      1.15413        -0.000000      0.000100      0.000441
      2.00932     69.94435      3.27724        -0.000000      0.000271      0.000555
      0.00000     81.83586      3.14801        -0.000000      0.000394      0.002640
      2.00932     79.45756      1.02490         0.000000      0.000531      0.001898
      2.00932     84.21416      1.02490        -0.000000      0.000174      0.000694
      0.00000     86.59246      3.14801        -0.000000      0.000015     -0.002771
      2.00932     88.97077      1.02490         0.000000     -0.000613     -0.003074
      0.00000     77.07925      3.14801         0.000000      0.000373      0.000516
      2.00932     74.70095      1.02490         0.000000     -0.000059     -0.000709
      2.00932     55.67453      1.02490         0.000000     -0.000073      0.000446
      2.00932     69.94435      1.02490        -0.000000     -0.000572     -0.000984
      0.00000     20.00000      3.14801        -0.000000     -0.017061      0.022215
      2.00932     22.37830      1.02490        -0.000000      0.005896     -0.002042
      0.00000     24.75660      3.14801         0.000000      0.000613     -0.003074
      2.00932     27.13491      1.02490         0.000000     -0.000015     -0.002771
      0.00000     29.51321      3.14801         0.000000     -0.000174      0.000694
      2.00932     31.89151      1.02490        -0.000000     -0.000394      0.002640
      0.00000     34.26981      3.14801         0.000000     -0.000531      0.001898
      2.00932     36.64812      1.02490         0.000000     -0.000373      0.000516
      0.00000     39.02642      3.14801         0.000000      0.000059     -0.000709
      2.00932     41.40472      1.02490         0.000000      0.000456     -0.001144
      0.00000     43.78302      3.14801         0.000000      0.000572     -0.000984
      2.00932     46.16132      1.02490        -0.000000      0.000397     -0.000475
      0.00000     48.53963      3.14801         0.000000      0.000127      0.000024
      2.00932     50.91793      1.02490        -0.000000     -0.000089      0.000338
      0.00000     53.29623      3.14801        -0.000000     -0.000161      0.000446
      0.00000     91.34907      3.14801        -0.000000     -0.005896     -0.002042
      0.00000     58.05284      3.14801         0.000000      0.000073      0.000446
      2.00932     60.43114      1.02490        -0.000000      0.000161      0.000446
      0.00000     62.80944      3.14801        -0.000000      0.000089      0.000338
      2.00932     65.18774      1.02490         0.000000     -0.000127      0.000024
      0.00000     67.56605      3.14801        -0.000000     -0.000397     -0.000475
      0.00000     72.32265      3.14801         0.000000     -0.000456     -0.001144
      2.00932     93.72737      1.02490        -0.000000      0.017061      0.022215
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.005628


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.27192282 eV

  energy  without entropy=     -646.27192282  energy(sigma->0) =     -646.27192282
 


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


    POTLOK:  cpu time      0.6984: real time      0.7023


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


 writing wavefunctions
     LOOP+:  cpu time   5944.2709: real time   5995.7950
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   482577. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      97188. kBytes
   fftplans  :      46503. kBytes
   grid      :      80281. kBytes
   one-center:         73. kBytes
   wavefun   :     228532. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6002.494
                            User time (sec):     5905.370
                          System time (sec):       97.124
                         Elapsed time (sec):     6056.418
  
                   Maximum memory used (kb):     1132744.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       630447
                          Major page faults:          113
                 Voluntary context switches:         2537
