 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  05:00:10
 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  0.197  0.000  0.015-  70 1.09  92 1.16
   2  0.561  0.000  0.015-  45 1.09 116 1.16
   3  0.500  0.500  0.515-  42 1.09  90 1.16
   4  0.772  0.500  0.515-  61 1.09  88 1.16
   5  0.742  0.000  0.015-  62 1.09  82 1.16
   6  0.349  0.000  0.015-  67 1.09 102 1.16
   7  0.379  0.500  0.515-  68 1.09 103 1.16
   8  0.561  0.500  0.515-  55 1.09 115 1.16
   9  0.530  0.000  0.015-  50 1.09 114 1.16
  10  0.682  0.000  0.015-  54 1.09  83 1.16
  11  0.349  0.500  0.515-  66 1.09 101 1.16
  12  0.379  0.000  0.015-  71 1.09 104 1.16
  13  0.712  0.500  0.515-  41 1.09  81 1.16
  14  0.530  0.500  0.515-  46 1.09 113 1.16
  15  0.409  0.000  0.015-  56 1.09 106 1.16
  16  0.439  0.500  0.515-  76 1.09 107 1.16
  17  0.500  0.000  0.015-  47 1.09 112 1.16
  18  0.742  0.500  0.515-  73 1.09  86 1.16
  19  0.712  0.000  0.015-  74 1.09  87 1.16
  20  0.439  0.000  0.015-  77 1.09 108 1.16
  21  0.470  0.500  0.515-  78 1.09 109 1.16
  22  0.409  0.500  0.515-  72 1.09 105 1.16
  23  0.318  0.000  0.015-  57 1.09 100 1.16
  24  0.470  0.000  0.015-  43 1.09 110 1.16
  25  0.288  0.500  0.515-  80 1.09  97 1.16
  26  0.258  0.500  0.515-  58 1.09  95 1.16
  27  0.682  0.500  0.515-  52 1.09  85 1.16
  28  0.621  0.000  0.015-  44 1.09 119 1.16
  29  0.591  0.500  0.515-  53 1.09 117 1.16
  30  0.651  0.500  0.515-  75 1.09  89 1.16
  31  0.197  0.500  0.515-  65 1.09 120 1.16
  32  0.772  0.000  0.015-  64 1.09 111 1.16
  33  0.258  0.000  0.015-  79 1.09  96 1.16
  34  0.228  0.000  0.015-  63 1.09  94 1.16
  35  0.651  0.000  0.015-  51 1.09  84 1.16
  36  0.228  0.500  0.515-  69 1.09  93 1.16
  37  0.621  0.500  0.515-  48 1.09  91 1.16
  38  0.591  0.000  0.015-  49 1.09 118 1.16
  39  0.288  0.000  0.015-  59 1.09  98 1.16
  40  0.318  0.500  0.515-  60 1.09  99 1.16
  41  0.712  0.500  0.772-  13 1.09
  42  0.500  0.500  0.772-   3 1.09
  43  0.470  0.000  0.272-  24 1.09
  44  0.621  0.000  0.272-  28 1.09
  45  0.561  0.000  0.272-   2 1.09
  46  0.530  0.500  0.772-  14 1.09
  47  0.500  0.000  0.272-  17 1.09
  48  0.621  0.500  0.772-  37 1.09
  49  0.591  0.000  0.272-  38 1.09
  50  0.530  0.000  0.272-   9 1.09
  51  0.651  0.000  0.272-  35 1.09
  52  0.682  0.500  0.772-  27 1.09
  53  0.591  0.500  0.772-  29 1.09
  54  0.682  0.000  0.272-  10 1.09
  55  0.561  0.500  0.772-   8 1.09
  56  0.409  0.000  0.272-  15 1.09
  57  0.318  0.000  0.272-  23 1.09
  58  0.258  0.500  0.772-  26 1.09
  59  0.288  0.000  0.272-  39 1.09
  60  0.318  0.500  0.772-  40 1.09
  61  0.772  0.500  0.772-   4 1.09
  62  0.742  0.000  0.272-   5 1.09
  63  0.228  0.000  0.272-  34 1.09
  64  0.772  0.000  0.272-  32 1.09
  65  0.197  0.500  0.772-  31 1.09
  66  0.349  0.500  0.772-  11 1.09
  67  0.349  0.000  0.272-   6 1.09
  68  0.379  0.500  0.772-   7 1.09
  69  0.228  0.500  0.772-  36 1.09
  70  0.197  0.000  0.272-   1 1.09
  71  0.379  0.000  0.272-  12 1.09
  72  0.409  0.500  0.772-  22 1.09
  73  0.742  0.500  0.772-  18 1.09
  74  0.712  0.000  0.272-  19 1.09
  75  0.651  0.500  0.772-  30 1.09
  76  0.439  0.500  0.772-  16 1.09
  77  0.439  0.000  0.272-  20 1.09
  78  0.470  0.500  0.772-  21 1.09
  79  0.258  0.000  0.272-  33 1.09
  80  0.288  0.500  0.772-  25 1.09
  81  0.712  0.500  0.241-  13 1.16
  82  0.742  0.000  0.741-   5 1.16
  83  0.682  0.000  0.741-  10 1.16
  84  0.651  0.000  0.741-  35 1.16
  85  0.682  0.500  0.241-  27 1.16
  86  0.742  0.500  0.241-  18 1.16
  87  0.712  0.000  0.741-  19 1.16
  88  0.772  0.500  0.241-   4 1.16
  89  0.651  0.500  0.241-  30 1.16
  90  0.500  0.500  0.241-   3 1.16
  91  0.621  0.500  0.241-  37 1.16
  92  0.197  0.000  0.741-   1 1.16
  93  0.228  0.500  0.241-  36 1.16
  94  0.228  0.000  0.741-  34 1.16
  95  0.258  0.500  0.241-  26 1.16
  96  0.258  0.000  0.741-  33 1.16
  97  0.288  0.500  0.241-  25 1.16
  98  0.288  0.000  0.741-  39 1.16
  99  0.318  0.500  0.241-  40 1.16
 100  0.318  0.000  0.741-  23 1.16
 101  0.349  0.500  0.241-  11 1.16
 102  0.349  0.000  0.741-   6 1.16
 103  0.379  0.500  0.241-   7 1.16
 104  0.379  0.000  0.741-  12 1.16
 105  0.409  0.500  0.241-  22 1.16
 106  0.409  0.000  0.741-  15 1.16
 107  0.439  0.500  0.241-  16 1.16
 108  0.439  0.000  0.741-  20 1.16
 109  0.470  0.500  0.241-  21 1.16
 110  0.470  0.000  0.741-  24 1.16
 111  0.772  0.000  0.741-  32 1.16
 112  0.500  0.000  0.741-  17 1.16
 113  0.530  0.500  0.241-  14 1.16
 114  0.530  0.000  0.741-   9 1.16
 115  0.561  0.500  0.241-   8 1.16
 116  0.561  0.000  0.741-   2 1.16
 117  0.591  0.500  0.241-  29 1.16
 118  0.591  0.000  0.741-  38 1.16
 119  0.621  0.000  0.741-  28 1.16
 120  0.197  0.500  0.241-  31 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    16.2850694616
 COS(beta)  =    -0.0149245837
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   4.7566045276,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = ( -76.4762881007, -66.5924633870,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    16.2850694616
 COS(beta)  =    -0.0149245837
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  76.4762881007,  66.5924633870,  -0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    16.2850694616
 COS(beta)  =    -0.0149245837
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  76.4762881007,  66.5924633870,  -0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :    1340.4858

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031 -2.378302264  2.123111515     0.105471636 -0.121126007  0.235503409
     2.009315031 -2.378302264 -2.123111515     0.105471636 -0.121126007 -0.235503409
    76.476288101 66.592463387 -0.000000000     0.007533688  0.006364857 -0.000000000

  length of vectors
     3.768457384  3.768457384101.406009790     0.285057242  0.285057242  0.009862447

  position of ions in fractional coordinates (direct lattice)
     0.776017430  0.746952852  0.197248939
     0.862235261  0.833170682  0.560550212
     0.014532289  0.985467711  0.500000000
     0.829195662  0.800131084  0.772475955
     0.405344176  0.376279598  0.742200849
     0.895274860  0.866210281  0.348624469
     0.319126346  0.290061767  0.378899575
     0.438383775  0.409319197  0.530275106
     0.557641205  0.528576626  0.681650637
     0.981492690  0.952428112  0.711925743
     0.742977832  0.713913253  0.409174682
     0.166829318  0.137764739  0.439449788
     0.590680803  0.561616225  0.469724894
     0.471423374  0.442358795  0.318349363
     0.047571888  0.018507310  0.288074257
     0.623720402  0.594655824  0.257799151
     0.709938233  0.680873654  0.621100425
     0.286086747  0.257022168  0.590825318
     0.133789719  0.104725140  0.651375531
     0.199868916  0.170804338  0.227524045
     0.238761535  0.695159267  0.711925743
     0.271801134  0.728198866  0.500000000
     0.847949648  0.304347380  0.469724894
     0.967207078  0.423604809  0.621100425
     0.119504106  0.575901838  0.560550212
     0.695652620  0.152050352  0.530275106
     0.543355592  0.999753324  0.590825318
     0.391058564  0.847456295  0.651375531
     0.814910049  0.271307781  0.681650637
     0.000246676  0.456644408  0.409174682
     0.728692219  0.185089951  0.318349363
     0.880989247  0.337386979  0.257799151
     0.304840733  0.761238465  0.288074257
     0.086464507  0.542862239  0.772475955
     0.662613021  0.119010753  0.742200849
     0.457137761  0.913535493  0.227524045
     0.033286275  0.489684007  0.197248939
     0.152543705  0.608941436  0.348624469
     0.576395191  0.032792922  0.378899575
     0.424098162  0.880495894  0.439449788
     0.708326931  0.225593872  0.711925743
     0.132178417  0.649445357  0.742200849
     0.284475445  0.801742386  0.681650637
     0.860623959  0.377890900  0.651375531
     0.556029903  0.073296843  0.772475955
     0.741366530  0.258633470  0.500000000
     0.436772473  0.954039414  0.621100425
     0.502851671  0.020118612  0.197248939
     0.926703157  0.443970097  0.227524045
     0.350554643  0.867821583  0.257799151
     0.774406128  0.291673069  0.288074257
     0.198257614  0.715524555  0.318349363
     0.622109100  0.139376041  0.348624469
     0.045960586  0.563227527  0.378899575
     0.469812072  0.987079013  0.409174682
     0.893663558  0.410930499  0.439449788
     0.317515044  0.834781985  0.469724894
     0.165218015  0.682484956  0.530275106
     0.589069501  0.106336442  0.560550212
     0.012920987  0.530187928  0.590825318

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          17
                 4          32
                 5           5
                 6           6
                 7          12
                 8           9
                 9          10
                10          19
                11          15
                12          20
                13          24
                14          23
                15          39
                16          33
                17          28
                18          38
                19          35
                20          34
                21          74
                22          47
                23          43
                24          44
                25          45
                26          50
                27          49
                28          51
                29          54
                30          56
                31          57
                32          79
                33          59
                34          64
                35          62
                36          63
                37          70
                38          67
                39          71
                40          77
                41          87
                42          82
                43          83
                44          84
                45         111
                46         112
                47         119
                48          92
                49          94
                50          96
                51          98
                52         100
                53         102
                54         104
                55         106
                56         108
                57         110
                58         114
                59         116
                60         118

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.007533688  0.006364857  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.009862447  0.042046800  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    264
   number of dos      NEDOS =    301   number of ions     NIONS =    120
   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=  16780
   dimension x,y,z NGX =  1344 NGY =   64 NGZ =   42
   dimension x,y,z NGXF=  2688 NGYF=  128 NGZF=   84
   support grid    NGXF=  2688 NGYF=  128 NGZF=   84
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  16.83, 17.09, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.67, 34.17, 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. 324.69 15.23 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=  -0.403E-24a.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 =     400.0000    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 =  0.95E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.34       150.77
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.868289  1.640828 10.257773  0.753925
  Thomas-Fermi vector in A             =   1.986945
 
 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           64
 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 :     2680.97
      direct lattice vectors                 reciprocal lattice vectors
   132.737108970  0.000000000  0.000000000     0.007533688  0.006364857  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   132.737108970  6.226931364  4.246223031     0.009862447  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2680.97
      direct lattice vectors                 reciprocal lattice vectors
   132.737108970  0.000000000  0.000000000     0.007533688  0.006364857  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  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
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.19724894  0.00000000  0.01453229
   0.56055021  0.00000000  0.01453229
   0.50000000  0.50000000  0.51453229
   0.77247596  0.50000000  0.51453229
   0.74220085  0.00000000  0.01453229
   0.34862447  0.00000000  0.01453229
   0.37889958  0.50000000  0.51453229
   0.56055021  0.50000000  0.51453229
   0.53027511  0.00000000  0.01453229
   0.68165064  0.00000000  0.01453229
   0.34862447  0.50000000  0.51453229
   0.37889958  0.00000000  0.01453229
   0.71192574  0.50000000  0.51453229
   0.53027511  0.50000000  0.51453229
   0.40917468  0.00000000  0.01453229
   0.43944979  0.50000000  0.51453229
   0.50000000  0.00000000  0.01453229
   0.74220085  0.50000000  0.51453229
   0.71192574  0.00000000  0.01453229
   0.43944979  0.00000000  0.01453229
   0.46972489  0.50000000  0.51453229
   0.40917468  0.50000000  0.51453229
   0.31834936  0.00000000  0.01453229
   0.46972489  0.00000000  0.01453229
   0.28807426  0.50000000  0.51453229
   0.25779915  0.50000000  0.51453229
   0.68165064  0.50000000  0.51453229
   0.62110042  0.00000000  0.01453229
   0.59082532  0.50000000  0.51453229
   0.65137553  0.50000000  0.51453229
   0.19724894  0.50000000  0.51453229
   0.77247596  0.00000000  0.01453229
   0.25779915  0.00000000  0.01453229
   0.22752404  0.00000000  0.01453229
   0.65137553  0.00000000  0.01453229
   0.22752404  0.50000000  0.51453229
   0.62110042  0.50000000  0.51453229
   0.59082532  0.00000000  0.01453229
   0.28807426  0.00000000  0.01453229
   0.31834936  0.50000000  0.51453229
   0.71192574  0.50000000  0.77180113
   0.50000000  0.50000000  0.77180113
   0.46972489  0.00000000  0.27180113
   0.62110042  0.00000000  0.27180113
   0.56055021  0.00000000  0.27180113
   0.53027511  0.50000000  0.77180113
   0.50000000  0.00000000  0.27180113
   0.62110042  0.50000000  0.77180113
   0.59082532  0.00000000  0.27180113
   0.53027511  0.00000000  0.27180113
   0.65137553  0.00000000  0.27180113
   0.68165064  0.50000000  0.77180113
   0.59082532  0.50000000  0.77180113
   0.68165064  0.00000000  0.27180113
   0.56055021  0.50000000  0.77180113
   0.40917468  0.00000000  0.27180113
   0.31834936  0.00000000  0.27180113
   0.25779915  0.50000000  0.77180113
   0.28807426  0.00000000  0.27180113
   0.31834936  0.50000000  0.77180113
   0.77247596  0.50000000  0.77180113
   0.74220085  0.00000000  0.27180113
   0.22752404  0.00000000  0.27180113
   0.77247596  0.00000000  0.27180113
   0.19724894  0.50000000  0.77180113
   0.34862447  0.50000000  0.77180113
   0.34862447  0.00000000  0.27180113
   0.37889958  0.50000000  0.77180113
   0.22752404  0.50000000  0.77180113
   0.19724894  0.00000000  0.27180113
   0.37889958  0.00000000  0.27180113
   0.40917468  0.50000000  0.77180113
   0.74220085  0.50000000  0.77180113
   0.71192574  0.00000000  0.27180113
   0.65137553  0.50000000  0.77180113
   0.43944979  0.50000000  0.77180113
   0.43944979  0.00000000  0.27180113
   0.46972489  0.50000000  0.77180113
   0.25779915  0.00000000  0.27180113
   0.28807426  0.50000000  0.77180113
   0.71192574  0.50000000  0.24136653
   0.74220085  0.00000000  0.74136653
   0.68165064  0.00000000  0.74136653
   0.65137553  0.00000000  0.74136653
   0.68165064  0.50000000  0.24136653
   0.74220085  0.50000000  0.24136653
   0.71192574  0.00000000  0.74136653
   0.77247596  0.50000000  0.24136653
   0.65137553  0.50000000  0.24136653
   0.50000000  0.50000000  0.24136653
   0.62110042  0.50000000  0.24136653
   0.19724894  0.00000000  0.74136653
   0.22752404  0.50000000  0.24136653
   0.22752404  0.00000000  0.74136653
   0.25779915  0.50000000  0.24136653
   0.25779915  0.00000000  0.74136653
   0.28807426  0.50000000  0.24136653
   0.28807426  0.00000000  0.74136653
   0.31834936  0.50000000  0.24136653
   0.31834936  0.00000000  0.74136653
   0.34862447  0.50000000  0.24136653
   0.34862447  0.00000000  0.74136653
   0.37889958  0.50000000  0.24136653
   0.37889958  0.00000000  0.74136653
   0.40917468  0.50000000  0.24136653
   0.40917468  0.00000000  0.74136653
   0.43944979  0.50000000  0.24136653
   0.43944979  0.00000000  0.74136653
   0.46972489  0.50000000  0.24136653
   0.46972489  0.00000000  0.74136653
   0.77247596  0.00000000  0.74136653
   0.50000000  0.00000000  0.74136653
   0.53027511  0.50000000  0.24136653
   0.53027511  0.00000000  0.74136653
   0.56055021  0.50000000  0.24136653
   0.56055021  0.00000000  0.74136653
   0.59082532  0.50000000  0.24136653
   0.59082532  0.00000000  0.74136653
   0.62110042  0.00000000  0.74136653
   0.19724894  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  26.18225386  0.00000000  0.06170734
  74.40581461  0.00000000  0.06170734
  64.35923945  2.37830226  2.18481886
 100.52691001  2.37830226  2.18481886
  98.51759498  0.00000000  0.06170734
  46.27540417  0.00000000  0.06170734
  48.28471921  2.37830226  2.18481886
  72.39649958  2.37830226  2.18481886
  70.38718455  0.00000000  0.06170734
  90.48033486  0.00000000  0.06170734
  44.26608914  2.37830226  2.18481886
  50.29403424  0.00000000  0.06170734
  92.48964989  2.37830226  2.18481886
  68.37786952  2.37830226  2.18481886
  54.31266430  0.00000000  0.06170734
  56.32197933  2.37830226  2.18481886
  66.36855448  0.00000000  0.06170734
  96.50827995  2.37830226  2.18481886
  94.49896492  0.00000000  0.06170734
  58.33129436  0.00000000  0.06170734
  60.34060939  2.37830226  2.18481886
  52.30334927  2.37830226  2.18481886
  42.25677411  0.00000000  0.06170734
  62.34992442  0.00000000  0.06170734
  36.22882902  2.37830226  2.18481886
  32.21019896  2.37830226  2.18481886
  88.47101983  2.37830226  2.18481886
  82.44307473  0.00000000  0.06170734
  76.41512964  2.37830226  2.18481886
  84.45238976  2.37830226  2.18481886
  24.17293883  2.37830226  2.18481886
 102.53622504  0.00000000  0.06170734
  34.21951399  0.00000000  0.06170734
  30.20088393  0.00000000  0.06170734
  86.46170480  0.00000000  0.06170734
  28.19156890  2.37830226  2.18481886
  80.43375970  2.37830226  2.18481886
  78.42444467  0.00000000  0.06170734
  38.23814405  0.00000000  0.06170734
  40.24745908  2.37830226  2.18481886
  92.48964989  2.37830226  3.27723975
  64.35923945  2.37830226  3.27723975
  62.34992442  0.00000000  1.15412824
  82.44307473  0.00000000  1.15412824
  74.40581461  0.00000000  1.15412824
  68.37786952  2.37830226  3.27723975
  66.36855448  0.00000000  1.15412824
  80.43375970  2.37830226  3.27723975
  78.42444467  0.00000000  1.15412824
  70.38718455  0.00000000  1.15412824
  86.46170480  0.00000000  1.15412824
  88.47101983  2.37830226  3.27723975
  76.41512964  2.37830226  3.27723975
  90.48033486  0.00000000  1.15412824
  72.39649958  2.37830226  3.27723975
  54.31266430  0.00000000  1.15412824
  42.25677411  0.00000000  1.15412824
  32.21019896  2.37830226  3.27723975
  38.23814405  0.00000000  1.15412824
  40.24745908  2.37830226  3.27723975
 100.52691001  2.37830226  3.27723975
  98.51759498  0.00000000  1.15412824
  30.20088393  0.00000000  1.15412824
 102.53622504  0.00000000  1.15412824
  24.17293883  2.37830226  3.27723975
  44.26608914  2.37830226  3.27723975
  46.27540417  0.00000000  1.15412824
  48.28471921  2.37830226  3.27723975
  28.19156890  2.37830226  3.27723975
  26.18225386  0.00000000  1.15412824
  50.29403424  0.00000000  1.15412824
  52.30334927  2.37830226  3.27723975
  96.50827995  2.37830226  3.27723975
  94.49896492  0.00000000  1.15412824
  84.45238976  2.37830226  3.27723975
  56.32197933  2.37830226  3.27723975
  58.33129436  0.00000000  1.15412824
  60.34060939  2.37830226  3.27723975
  34.21951399  0.00000000  1.15412824
  36.22882902  2.37830226  3.27723975
  92.48964989  2.37830226  1.02489612
  98.51759498  0.00000000  3.14800763
  90.48033486  0.00000000  3.14800763
  86.46170480  0.00000000  3.14800763
  88.47101983  2.37830226  1.02489612
  96.50827995  2.37830226  1.02489612
  94.49896492  0.00000000  3.14800763
 100.52691001  2.37830226  1.02489612
  84.45238976  2.37830226  1.02489612
  64.35923945  2.37830226  1.02489612
  80.43375970  2.37830226  1.02489612
  26.18225386  0.00000000  3.14800763
  28.19156890  2.37830226  1.02489612
  30.20088393  0.00000000  3.14800763
  32.21019896  2.37830226  1.02489612
  34.21951399  0.00000000  3.14800763
  36.22882902  2.37830226  1.02489612
  38.23814405  0.00000000  3.14800763
  40.24745908  2.37830226  1.02489612
  42.25677411  0.00000000  3.14800763
  44.26608914  2.37830226  1.02489612
  46.27540417  0.00000000  3.14800763
  48.28471921  2.37830226  1.02489612
  50.29403424  0.00000000  3.14800763
  52.30334927  2.37830226  1.02489612
  54.31266430  0.00000000  3.14800763
  56.32197933  2.37830226  1.02489612
  58.33129436  0.00000000  3.14800763
  60.34060939  2.37830226  1.02489612
  62.34992442  0.00000000  3.14800763
 102.53622504  0.00000000  3.14800763
  66.36855448  0.00000000  3.14800763
  68.37786952  2.37830226  1.02489612
  70.38718455  0.00000000  3.14800763
  72.39649958  2.37830226  1.02489612
  74.40581461  0.00000000  3.14800763
  76.41512964  2.37830226  1.02489612
  78.42444467  0.00000000  3.14800763
  82.44307473  0.00000000  3.14800763
  24.17293883  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  164707
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  164565
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  164404
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  164447
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  164404
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  164477
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  164088
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  164127
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  164286

 maximum and minimum number of plane-waves per node :     41528    40660

 maximum number of plane-waves:    164707
 maximum index in each direction: 
   IXMAX=  324   IYMAX=   15   IZMAX=   10
   IXMIN= -324   IYMIN=  -15   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   817074. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     150326. kBytes
   fftplans  :      88861. kBytes
   grid      :     154140. kBytes
   one-center:         92. kBytes
   wavefun   :     393655. kBytes
 
     INWAV:  cpu time     18.3766: real time     18.5048
 Broyden mixing: mesh for mixing (old mesh)
   NGX =649   NGY = 31   NGZ = 21
  (NGX  =***   NGY  =128   NGZ  = 84)
  gives a total of 422499 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     400.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1056 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.128
 Maximum number of real-space cells 1x 7x 8
 Maximum number of reciprocal cells22x 2x 1

    FEWALD:  cpu time      0.0070: real time      0.0070


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




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


    POTLOK:  cpu time      1.3126: real time      1.3256
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time    276.2308: real time    279.1203
       DOS:  cpu time      0.0017: real time      0.0019
    CHARGE:  cpu time      8.5028: real time      8.5739
    MIXING:  cpu time      0.0488: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time    286.1120: real time    289.0862

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.8721877E+03  (-0.2788190E+02)
 number of electron     400.0000001 magnetization 
 augmentation part       13.6412873 magnetization 

 Broyden mixing:
  rms(total) = 0.52542E+01    rms(broyden)= 0.52541E+01
  rms(prec ) = 0.52684E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -727384.36684795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1355.23401217
  PAW double counting   =     12623.55221712   -12694.32292450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5445.97927261
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.18773309 eV

  energy without entropy =     -872.18773309  energy(sigma->0) =     -872.18773309


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




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


    POTLOK:  cpu time      1.3351: real time      1.3453
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    276.5004: real time    279.3491
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4090: real time      8.4766
    MIXING:  cpu time      0.0479: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time    286.3065: real time    289.2338

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) : 0.6047911E+02  (-0.1205463E+02)
 number of electron     400.0000001 magnetization 
 augmentation part       12.4073283 magnetization 

 Broyden mixing:
  rms(total) = 0.28598E+01    rms(broyden)= 0.28598E+01
  rms(prec ) = 0.28647E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4706
  1.4706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728013.98208358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1396.65086665
  PAW double counting   =     20018.22725757   -20096.75222633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4789.54752267
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -811.70862567 eV

  energy without entropy =     -811.70862567  energy(sigma->0) =     -811.70862567


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




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


    POTLOK:  cpu time      1.3329: real time      1.3458
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    283.0886: real time    286.0975
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.3819: real time      8.4556
    MIXING:  cpu time      0.0501: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time    292.8676: real time    295.9635

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) : 0.1161508E+02  (-0.3965393E+01)
 number of electron     400.0000001 magnetization 
 augmentation part       12.2456518 magnetization 

 Broyden mixing:
  rms(total) = 0.12484E+01    rms(broyden)= 0.12484E+01
  rms(prec ) = 0.12495E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5392
  1.0109  2.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728344.80024663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1419.42977266
  PAW double counting   =     28837.50734952   -28920.57848495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4465.34702384
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -800.09355055 eV

  energy without entropy =     -800.09355055  energy(sigma->0) =     -800.09355055


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




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


    POTLOK:  cpu time      1.3326: real time      1.3423
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    296.3883: real time    299.5258
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4369: real time      8.5070
    MIXING:  cpu time      0.0497: real time      0.0499
    --------------------------------------------
      LOOP:  cpu time    306.2216: real time    309.4391

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.2611527E+00  (-0.5212963E+00)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8423795 magnetization 

 Broyden mixing:
  rms(total) = 0.37593E+00    rms(broyden)= 0.37592E+00
  rms(prec ) = 0.37647E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4802
  2.1271  0.9097  1.4037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728446.35197850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1427.14314502
  PAW double counting   =     34689.67912612   -34774.21713312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4369.78064005
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.83239784 eV

  energy without entropy =     -799.83239784  energy(sigma->0) =     -799.83239784


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




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


    POTLOK:  cpu time      1.3342: real time      1.3436
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    289.4690: real time    292.4613
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      8.4679: real time      8.5450
    MIXING:  cpu time      0.0513: real time      0.0515
    --------------------------------------------
      LOOP:  cpu time    299.3380: real time    302.4170

 eigenvalue-minimisations  :  5464
 total energy-change (2. order) : 0.8516669E-01  (-0.5332418E-01)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8212462 magnetization 

 Broyden mixing:
  rms(total) = 0.11693E+00    rms(broyden)= 0.11693E+00
  rms(prec ) = 0.11720E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4941
  2.2899  1.0466  1.0466  1.5933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728428.43021397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.25375994
  PAW double counting   =     35844.44711373   -35928.28528359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4387.42768995
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74723115 eV

  energy without entropy =     -799.74723115  energy(sigma->0) =     -799.74723115


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




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


    POTLOK:  cpu time      1.3310: real time      1.3409
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    322.3898: real time    325.7556
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4106: real time      8.4856
    MIXING:  cpu time      0.0517: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time    332.1971: real time    335.6483

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) :-0.8572106E-02  (-0.6378349E-02)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8588482 magnetization 

 Broyden mixing:
  rms(total) = 0.46532E-01    rms(broyden)= 0.46532E-01
  rms(prec ) = 0.46850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4384
  2.2454  1.5883  1.5883  0.8850  0.8850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728430.88814509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.41433959
  PAW double counting   =     36226.23378171   -36309.77270187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4385.43816029
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75580326 eV

  energy without entropy =     -799.75580326  energy(sigma->0) =     -799.75580326


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




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


    POTLOK:  cpu time      1.3384: real time      1.3471
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    306.3442: real time    309.5115
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      8.4516: real time      8.5254
    MIXING:  cpu time      0.0510: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time    316.2003: real time    319.4513

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) :-0.7764636E-03  (-0.4938780E-03)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8511414 magnetization 

 Broyden mixing:
  rms(total) = 0.23962E-01    rms(broyden)= 0.23962E-01
  rms(prec ) = 0.24439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5701
  2.6476  2.3029  1.4748  0.9371  0.9371  1.1208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728437.14032362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.66954698
  PAW double counting   =     36164.48510146   -36247.97497858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4379.49100865
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75657972 eV

  energy without entropy =     -799.75657972  energy(sigma->0) =     -799.75657972


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




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


    POTLOK:  cpu time      1.3383: real time      1.3485
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    300.6252: real time    303.8189
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4104: real time      8.4858
    MIXING:  cpu time      0.0522: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time    310.4402: real time    313.7197

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.1062411E-03  (-0.2106035E-03)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8486771 magnetization 

 Broyden mixing:
  rms(total) = 0.54641E-02    rms(broyden)= 0.54641E-02
  rms(prec ) = 0.69615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5183
  2.6678  2.3357  1.4379  1.4379  0.9306  0.9306  0.8875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728443.77301750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.83368334
  PAW double counting   =     36145.08741149   -36228.48557579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4373.11427019
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75668596 eV

  energy without entropy =     -799.75668596  energy(sigma->0) =     -799.75668596


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




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


    POTLOK:  cpu time      1.3379: real time      1.3475
    SETDIJ:  cpu time      0.0113: real time      0.0116
     EDDAV:  cpu time    325.0898: real time    328.5041
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      8.4058: real time      8.4765
    MIXING:  cpu time      0.0550: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time    334.9024: real time    338.3977

 eigenvalue-minimisations  :  6200
 total energy-change (2. order) : 0.4172966E-03  (-0.4178932E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8501381 magnetization 

 Broyden mixing:
  rms(total) = 0.44723E-02    rms(broyden)= 0.44723E-02
  rms(prec ) = 0.60925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4582
  2.6675  2.3866  1.5751  1.5751  0.9223  0.9223  0.8781  0.7385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728446.25016701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.83219121
  PAW double counting   =     36139.95428519   -36223.35444198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4370.63321876
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75626866 eV

  energy without entropy =     -799.75626866  energy(sigma->0) =     -799.75626866


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




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


    POTLOK:  cpu time      1.3380: real time      1.3475
    SETDIJ:  cpu time      0.0113: real time      0.0116
     EDDAV:  cpu time    307.3981: real time    310.6387
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      8.3984: real time      8.4749
    MIXING:  cpu time      0.0563: real time      0.0566
    --------------------------------------------
      LOOP:  cpu time    317.2042: real time    320.5315

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) : 0.4932451E-03  (-0.6948846E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8501606 magnetization 

 Broyden mixing:
  rms(total) = 0.34696E-02    rms(broyden)= 0.34696E-02
  rms(prec ) = 0.52730E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6183
  3.3956  2.5828  2.2918  1.3720  1.3375  0.9400  0.9400  0.8525  0.8525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728449.32530357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.84644673
  PAW double counting   =     36134.06646915   -36217.47309695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4367.56537346
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75577542 eV

  energy without entropy =     -799.75577542  energy(sigma->0) =     -799.75577542


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




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


    POTLOK:  cpu time      1.3395: real time      1.3499
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    324.3526: real time    327.7904
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      8.4183: real time      8.4907
    MIXING:  cpu time      0.0584: real time      0.0587
    --------------------------------------------
      LOOP:  cpu time    334.1831: real time    337.7040

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.1364919E-02  (-0.4530987E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8497378 magnetization 

 Broyden mixing:
  rms(total) = 0.30921E-02    rms(broyden)= 0.30921E-02
  rms(prec ) = 0.46724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6183
  3.6876  2.5821  2.3685  1.5278  1.5278  0.9353  0.8984  0.8984  0.8786  0.8786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728458.98683594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.88729862
  PAW double counting   =     36126.79038222   -36210.21064106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4357.92969702
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75441050 eV

  energy without entropy =     -799.75441050  energy(sigma->0) =     -799.75441050


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




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


    POTLOK:  cpu time      1.3428: real time      1.3529
    SETDIJ:  cpu time      0.0111: real time      0.0115
     EDDAV:  cpu time    313.9429: real time    317.2439
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      8.4262: real time      8.5052
    MIXING:  cpu time      0.0594: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time    323.7844: real time    327.1757

 eigenvalue-minimisations  :  6016
 total energy-change (2. order) : 0.6453972E-03  (-0.4252740E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8492080 magnetization 

 Broyden mixing:
  rms(total) = 0.25054E-02    rms(broyden)= 0.25054E-02
  rms(prec ) = 0.40594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8564
  5.9907  2.6858  2.4275  2.2322  1.4564  1.1026  0.9523  0.9523  0.9325  0.8442
  0.8442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728465.64147975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89560161
  PAW double counting   =     36130.13207812   -36213.55123750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4351.28381027
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75376510 eV

  energy without entropy =     -799.75376510  energy(sigma->0) =     -799.75376510


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




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


    POTLOK:  cpu time      1.3452: real time      1.3553
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    331.0275: real time    334.4962
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      8.4043: real time      8.4762
    MIXING:  cpu time      0.0626: real time      0.0630
    --------------------------------------------
      LOOP:  cpu time    340.8552: real time    344.4062

 eigenvalue-minimisations  :  6504
 total energy-change (2. order) : 0.1599147E-02  (-0.6046686E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8494290 magnetization 

 Broyden mixing:
  rms(total) = 0.18272E-02    rms(broyden)= 0.18272E-02
  rms(prec ) = 0.32491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0617
  8.6577  2.8964  2.5170  2.3130  1.4553  1.4553  0.9029  0.9029  1.0156  0.9056
  0.8592  0.8592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728479.51966971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.88889038
  PAW double counting   =     36132.39435536   -36215.80442149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4337.40640319
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75216596 eV

  energy without entropy =     -799.75216596  energy(sigma->0) =     -799.75216596


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




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


    POTLOK:  cpu time      1.3379: real time      1.3493
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    311.4129: real time    314.7452
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      8.4548: real time      8.5249
    MIXING:  cpu time      0.0623: real time      0.0626
    --------------------------------------------
      LOOP:  cpu time    321.2813: real time    324.6956

 eigenvalue-minimisations  :  5936
 total energy-change (2. order) : 0.6608859E-03  (-0.7641806E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8497928 magnetization 

 Broyden mixing:
  rms(total) = 0.23514E-02    rms(broyden)= 0.23513E-02
  rms(prec ) = 0.33860E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9229
  8.6051  2.9095  2.5201  2.2769  1.4831  1.4831  1.0475  0.9176  0.9176  0.9036
  0.8677  0.8677  0.1975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728486.62454692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.88599298
  PAW double counting   =     36133.67404098   -36217.08083576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4330.30123903
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75150507 eV

  energy without entropy =     -799.75150507  energy(sigma->0) =     -799.75150507


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




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


    POTLOK:  cpu time      1.3383: real time      1.3477
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    307.9880: real time    311.2045
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      8.4297: real time      8.5014
    MIXING:  cpu time      0.0674: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time    317.8370: real time    321.1356

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) :-0.2699521E-04  (-0.1726567E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8494207 magnetization 

 Broyden mixing:
  rms(total) = 0.22877E-02    rms(broyden)= 0.22877E-02
  rms(prec ) = 0.32889E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8037
  8.6028  2.9030  2.5193  2.2836  1.4685  1.4685  0.9132  0.9132  1.0308  0.9123
  0.8682  0.8682  0.2498  0.2498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728489.04706379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89301125
  PAW double counting   =     36134.10055331   -36217.50958416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4327.88353136
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75153206 eV

  energy without entropy =     -799.75153206  energy(sigma->0) =     -799.75153206


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




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


    POTLOK:  cpu time      1.3360: real time      1.3477
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time    309.1374: real time    312.3694
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      8.3989: real time      8.4696
    MIXING:  cpu time      0.0677: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time    318.9552: real time    322.2704

 eigenvalue-minimisations  :  5888
 total energy-change (2. order) :-0.1543929E-05  (-0.2959041E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8493896 magnetization 

 Broyden mixing:
  rms(total) = 0.22243E-02    rms(broyden)= 0.22243E-02
  rms(prec ) = 0.32416E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7729
  8.7931  2.9102  2.5290  2.3007  1.4227  1.4227  0.8902  0.8902  0.9322  0.9322
  0.8872  0.8872  0.6010  0.6010  0.5939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728489.16159774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89274470
  PAW double counting   =     36133.87973299   -36217.28864682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4327.76884942
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75153361 eV

  energy without entropy =     -799.75153361  energy(sigma->0) =     -799.75153361


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




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


    POTLOK:  cpu time      1.3385: real time      1.3485
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    234.2892: real time    236.6941
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      8.4332: real time      8.5097
    MIXING:  cpu time      0.0718: real time      0.0725
    --------------------------------------------
      LOOP:  cpu time    244.1479: real time    246.6402

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.5712995E-05  (-0.5267654E-07)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8493949 magnetization 

 Broyden mixing:
  rms(total) = 0.22336E-02    rms(broyden)= 0.22336E-02
  rms(prec ) = 0.32486E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6983
  8.8669  2.9072  2.5321  2.2992  1.4239  1.4239  0.8929  0.8929  0.9273  0.9273
  0.9238  0.8583  0.5903  0.5903  0.5584  0.5584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728489.14291428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89248536
  PAW double counting   =     36133.91960675   -36217.32842401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4327.78736441
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75152790 eV

  energy without entropy =     -799.75152790  energy(sigma->0) =     -799.75152790


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




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


    POTLOK:  cpu time      1.3357: real time      1.3450
    SETDIJ:  cpu time      0.0114: real time      0.0117
     EDDAV:  cpu time    239.3970: real time    241.9050
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      8.4234: real time      8.4920
    MIXING:  cpu time      0.0724: real time      0.0731
    --------------------------------------------
      LOOP:  cpu time    249.2415: real time    251.8284

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.3922293E-04  (-0.1668023E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8493889 magnetization 

 Broyden mixing:
  rms(total) = 0.21314E-02    rms(broyden)= 0.21314E-02
  rms(prec ) = 0.31686E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9285
  9.6262  2.3303  2.3303  2.8730  2.5329  2.3460  1.3337  1.3337  1.1309  1.1309
  0.9512  0.9512  0.8555  0.8555  0.8104  0.8104  0.5820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728489.64402851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89368299
  PAW double counting   =     36133.68832413   -36217.09714971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4327.28740025
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75148867 eV

  energy without entropy =     -799.75148867  energy(sigma->0) =     -799.75148867


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




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


    POTLOK:  cpu time      1.3374: real time      1.3470
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    303.6492: real time    306.7940
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      8.5733: real time      8.6443
    MIXING:  cpu time      0.0773: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time    313.6514: real time    316.8773

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.1211935E-03  (-0.1418358E-03)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8491188 magnetization 

 Broyden mixing:
  rms(total) = 0.11759E-01    rms(broyden)= 0.11759E-01
  rms(prec ) = 0.11916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9314
 11.3775  3.1905  2.5404  2.3421  1.9404  1.9404  1.1181  1.1181  1.3118  1.3118
  0.9257  0.9257  0.9009  0.9009  0.7906  0.7906  0.6696  0.6696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728508.93312256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91558880
  PAW double counting   =     36125.92509288   -36209.33538871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4308.01862057
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75136748 eV

  energy without entropy =     -799.75136748  energy(sigma->0) =     -799.75136748


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




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


    POTLOK:  cpu time      1.3381: real time      1.3486
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    304.6242: real time    307.8035
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.4816: real time      8.5641
    MIXING:  cpu time      0.0786: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time    314.5362: real time    317.8093

 eigenvalue-minimisations  :  5784
 total energy-change (2. order) : 0.3107528E-03  (-0.6127535E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8487459 magnetization 

 Broyden mixing:
  rms(total) = 0.87908E-02    rms(broyden)= 0.87908E-02
  rms(prec ) = 0.89661E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8502
 11.3513  3.1990  2.5476  2.3309  2.0574  2.0574  1.1496  1.1496  1.3569  1.2612
  0.9272  0.9272  0.8861  0.8861  0.8578  0.7098  0.6849  0.6849  0.1291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728511.96012850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91188076
  PAW double counting   =     36128.22521364   -36211.63549278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4304.98761253
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75105673 eV

  energy without entropy =     -799.75105673  energy(sigma->0) =     -799.75105673


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




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


    POTLOK:  cpu time      1.3345: real time      1.3441
    SETDIJ:  cpu time      0.0505: real time      0.0507
     EDDAV:  cpu time    308.2696: real time    311.5005
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      8.3939: real time      8.4673
    MIXING:  cpu time      0.0844: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time    318.1364: real time    321.4514

 eigenvalue-minimisations  :  5832
 total energy-change (2. order) :-0.4432830E-04  (-0.9260765E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8486664 magnetization 

 Broyden mixing:
  rms(total) = 0.88047E-02    rms(broyden)= 0.88047E-02
  rms(prec ) = 0.89783E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7699
 11.2939  3.2259  2.5531  2.3324  2.0670  2.0670  1.1578  1.1578  1.3580  1.2578
  0.9266  0.9266  0.8852  0.8852  0.8548  0.7158  0.6876  0.6876  0.2335  0.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728512.29653776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91279026
  PAW double counting   =     36127.97532165   -36211.38557658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4304.65218130
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75110105 eV

  energy without entropy =     -799.75110105  energy(sigma->0) =     -799.75110105


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




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


    POTLOK:  cpu time      1.3361: real time      1.3453
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time    291.5954: real time    294.6594
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      8.4519: real time      8.5221
    MIXING:  cpu time      0.0857: real time      0.0865
    --------------------------------------------
      LOOP:  cpu time    301.4832: real time    304.6275

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) :-0.9275805E-05  (-0.4580011E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8486467 magnetization 

 Broyden mixing:
  rms(total) = 0.90622E-02    rms(broyden)= 0.90622E-02
  rms(prec ) = 0.92306E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7303
 11.3301  3.2397  2.5593  2.3310  2.0627  2.0627  1.1791  1.1791  1.3719  1.2415
  0.9223  0.9223  0.8926  0.8926  0.8486  0.7104  0.6901  0.6901  0.4848  0.3627
  0.3627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728512.49314853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91241399
  PAW double counting   =     36127.98509512   -36211.39523690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4304.45531670
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75111033 eV

  energy without entropy =     -799.75111033  energy(sigma->0) =     -799.75111033


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




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


    POTLOK:  cpu time      1.3400: real time      1.3495
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time    329.8818: real time    333.3493
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      8.4013: real time      8.4763
    MIXING:  cpu time      0.0889: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time    339.7264: real time    343.2798

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) :-0.4874042E-04  (-0.2062529E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8486636 magnetization 

 Broyden mixing:
  rms(total) = 0.10516E-01    rms(broyden)= 0.10516E-01
  rms(prec ) = 0.10665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8638
 12.2945  4.2679  2.6610  2.5093  1.3054  1.3054  2.0249  1.8886  1.1741  1.1741
  1.4040  1.1828  0.9244  0.9244  0.8517  0.8517  0.8186  0.8186  0.6844  0.6844
  0.6270  0.6270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728512.92137005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91359069
  PAW double counting   =     36127.51682180   -36210.92694988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4304.02833431
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75115907 eV

  energy without entropy =     -799.75115907  energy(sigma->0) =     -799.75115907


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




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


    POTLOK:  cpu time      1.3346: real time      1.3458
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    397.8944: real time    402.3457
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      8.4497: real time      8.5198
    MIXING:  cpu time      0.0935: real time      0.0940
    --------------------------------------------
      LOOP:  cpu time    407.7864: real time    412.3196

 eigenvalue-minimisations  :  7936
 total energy-change (2. order) : 0.2701621E-03  (-0.3774051E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8484489 magnetization 

 Broyden mixing:
  rms(total) = 0.47029E-02    rms(broyden)= 0.47029E-02
  rms(prec ) = 0.49679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8432
 12.8611  4.5230  2.7404  2.5074  1.4215  1.4215  2.0783  1.7743  1.1970  1.1970
  1.4004  1.1771  0.6593  0.6593  0.9206  0.9206  0.8526  0.7919  0.7919  0.7506
  0.6663  0.6663  0.4153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728515.14984557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91411452
  PAW double counting   =     36128.50152333   -36211.91248386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4301.79928002
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75088891 eV

  energy without entropy =     -799.75088891  energy(sigma->0) =     -799.75088891


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




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


    POTLOK:  cpu time      1.3344: real time      1.3437
    SETDIJ:  cpu time      0.0113: real time      0.0117
     EDDAV:  cpu time    327.1424: real time    330.5276
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      8.4169: real time      8.4869
    MIXING:  cpu time      0.0964: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time    337.0028: real time    340.4682

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.4566064E-05  (-0.1010587E-03)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8485778 magnetization 

 Broyden mixing:
  rms(total) = 0.53086E-02    rms(broyden)= 0.53086E-02
  rms(prec ) = 0.55387E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8253
 13.1951  4.7575  2.7626  2.5053  1.4258  1.4258  2.1375  1.6746  1.2622  1.2622
  1.4151  0.7868  0.7868  1.1523  0.9150  0.9150  0.8839  0.8184  0.8184  0.6393
  0.6393  0.6875  0.5985  0.3413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728516.26326968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90861548
  PAW double counting   =     36130.02399709   -36213.43447046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4300.68083945
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75088434 eV

  energy without entropy =     -799.75088434  energy(sigma->0) =     -799.75088434


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




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


    POTLOK:  cpu time      1.3357: real time      1.3458
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    301.1715: real time    304.2919
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4481: real time      8.5134
    MIXING:  cpu time      0.0994: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time    311.0686: real time    314.2655

 eigenvalue-minimisations  :  5656
 total energy-change (2. order) : 0.8943004E-04  (-0.1183098E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8487824 magnetization 

 Broyden mixing:
  rms(total) = 0.34330E-02    rms(broyden)= 0.34330E-02
  rms(prec ) = 0.37369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9301
 15.0043  5.2816  2.6466  2.5690  1.4169  1.4169  2.2553  1.4976  1.4976  1.5438
  1.4809  1.0843  1.0843  1.1258  0.9384  0.9384  0.9269  0.7992  0.7992  0.7167
  0.7167  0.7595  0.7595  0.6485  0.3435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728519.42160859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90857680
  PAW double counting   =     36129.25423253   -36212.66463159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4297.52244675
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75079491 eV

  energy without entropy =     -799.75079491  energy(sigma->0) =     -799.75079491


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




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


    POTLOK:  cpu time      1.3357: real time      1.3447
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    374.9402: real time    378.7898
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      8.3825: real time      8.4485
    MIXING:  cpu time      0.1049: real time      0.1058
    --------------------------------------------
      LOOP:  cpu time    384.7760: real time    388.7018

 eigenvalue-minimisations  :  7456
 total energy-change (2. order) : 0.1898542E-03  (-0.5685489E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490590 magnetization 

 Broyden mixing:
  rms(total) = 0.26437E-02    rms(broyden)= 0.26437E-02
  rms(prec ) = 0.29499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0982
 18.1432  6.7883  2.8879  1.4057  1.4057  2.3839  2.3839  1.8547  1.8547  1.3254
  1.3254  1.3627  0.9919  0.9919  1.2441  0.9366  0.9366  0.8333  0.8171  0.8171
  0.7713  0.7713  0.6957  0.6374  0.6374  0.3490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728525.95325032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90092763
  PAW double counting   =     36130.82982105   -36214.23969410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4290.98349200
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75060506 eV

  energy without entropy =     -799.75060506  energy(sigma->0) =     -799.75060506


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




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


    POTLOK:  cpu time      1.3314: real time      1.3408
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time    300.7001: real time    303.9120
       DOS:  cpu time      0.0019: real time      0.0022
    CHARGE:  cpu time      8.4320: real time      8.4966
    MIXING:  cpu time      0.1084: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time    310.5866: real time    313.8743

 eigenvalue-minimisations  :  5672
 total energy-change (2. order) : 0.1004509E-03  (-0.4196440E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8494733 magnetization 

 Broyden mixing:
  rms(total) = 0.59691E-02    rms(broyden)= 0.59691E-02
  rms(prec ) = 0.60790E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0685
 18.7721  6.9893  2.9000  1.4061  1.4061  2.3893  2.3893  1.8741  1.8741  1.3980
  1.3980  0.9757  0.9757  1.3378  1.2359  0.9306  0.9306  0.8392  0.8338  0.8338
  0.7678  0.7678  0.6842  0.6004  0.6004  0.4097  0.3300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728533.62865320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90015467
  PAW double counting   =     36129.52588934   -36212.93454874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4283.30842937
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75050461 eV

  energy without entropy =     -799.75050461  energy(sigma->0) =     -799.75050461


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




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


    POTLOK:  cpu time      1.3334: real time      1.3426
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time    307.1659: real time    310.4015
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      8.3976: real time      8.4840
    MIXING:  cpu time      0.1147: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time    317.0273: real time    320.3599

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) :-0.1115067E-04  (-0.2733082E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8495360 magnetization 

 Broyden mixing:
  rms(total) = 0.70613E-02    rms(broyden)= 0.70612E-02
  rms(prec ) = 0.71448E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0008
 18.7561  6.9791  2.8982  1.4058  1.4058  2.3929  2.3929  1.8776  1.8776  1.3939
  1.3939  0.9780  0.9780  1.3322  1.2433  0.9305  0.9305  0.8410  0.8366  0.8366
  0.7656  0.7656  0.6826  0.5968  0.5968  0.1292  0.4650  0.3400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728536.93848216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90342286
  PAW double counting   =     36129.09704606   -36212.50562912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4280.00195610
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75051576 eV

  energy without entropy =     -799.75051576  energy(sigma->0) =     -799.75051576


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




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


    POTLOK:  cpu time      1.3308: real time      1.3418
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time    305.4507: real time    308.5725
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4320: real time      8.5087
    MIXING:  cpu time      0.1167: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time    315.3446: real time    318.5552

 eigenvalue-minimisations  :  5784
 total energy-change (2. order) : 0.2995686E-04  (-0.2167297E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8492918 magnetization 

 Broyden mixing:
  rms(total) = 0.39490E-02    rms(broyden)= 0.39490E-02
  rms(prec ) = 0.40716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1073
 20.2496  7.7770  3.1469  2.5948  2.5948  1.4073  1.4073  2.2303  1.4266  1.4266
  1.0637  1.0637  1.4163  1.4163  0.9362  0.9362  1.0962  0.9356  0.9356  0.9019
  0.9019  0.7533  0.7533  0.6898  0.6898  0.6949  0.6949  0.6239  0.3470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728538.14525446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90619801
  PAW double counting   =     36129.29035813   -36212.69903272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4278.79783744
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75048580 eV

  energy without entropy =     -799.75048580  energy(sigma->0) =     -799.75048580


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




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


    POTLOK:  cpu time      1.3332: real time      1.3426
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    356.5124: real time    360.2810
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      8.4233: real time      8.4929
    MIXING:  cpu time      0.1231: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time    366.4066: real time    370.2549

 eigenvalue-minimisations  :  6920
 total energy-change (2. order) : 0.4510628E-04  (-0.6407820E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8492552 magnetization 

 Broyden mixing:
  rms(total) = 0.10497E-02    rms(broyden)= 0.10497E-02
  rms(prec ) = 0.13586E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1749
 21.9104  8.4443  3.5712  2.6442  2.6442  1.4067  1.4067  2.2108  1.7494  1.7494
  1.0226  1.0226  1.3951  1.3951  1.1130  1.1130  1.0009  0.9408  0.9408  0.9160
  0.9160  0.8112  0.7089  0.7089  0.6925  0.6925  0.6422  0.6056  0.5241  0.3478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728542.62230258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90546197
  PAW double counting   =     36130.63344250   -36214.04201159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4274.32011367
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75044070 eV

  energy without entropy =     -799.75044070  energy(sigma->0) =     -799.75044070


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




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


    POTLOK:  cpu time      1.3301: real time      1.3418
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    345.8704: real time    349.4642
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      8.4531: real time      8.5305
    MIXING:  cpu time      0.1257: real time      0.1270
    --------------------------------------------
      LOOP:  cpu time    355.7925: real time    359.4767

 eigenvalue-minimisations  :  6728
 total energy-change (2. order) :-0.4997241E-04  (-0.3775742E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8487614 magnetization 

 Broyden mixing:
  rms(total) = 0.51513E-02    rms(broyden)= 0.51513E-02
  rms(prec ) = 0.52127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1432
 22.5423  8.6208  3.7218  2.6483  2.6483  1.4068  1.4068  2.2097  1.7161  1.7161
  1.4115  1.4115  1.0238  1.0238  1.1388  1.1388  0.9429  0.9429  0.9854  0.9605
  0.9605  0.8001  0.7219  0.7219  0.6241  0.6241  0.6569  0.5646  0.4010  0.4010
  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728547.45150123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91161164
  PAW double counting   =     36131.58264801   -36214.99212871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4269.49620306
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75049067 eV

  energy without entropy =     -799.75049067  energy(sigma->0) =     -799.75049067


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




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


    POTLOK:  cpu time      1.3372: real time      1.3492
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time    301.7063: real time    304.8502
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      8.4075: real time      8.4802
    MIXING:  cpu time      0.1329: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time    311.5974: real time    314.8271

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.1665959E-04  (-0.2734400E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8489496 magnetization 

 Broyden mixing:
  rms(total) = 0.45392E-02    rms(broyden)= 0.45392E-02
  rms(prec ) = 0.46016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1164
 22.8071  8.6630  3.8085  2.7486  2.5816  1.4073  1.4073  2.2178  1.6608  1.6608
  1.4369  1.4369  1.0189  1.0189  1.1782  1.1782  0.9795  0.9795  0.9883  0.9883
  0.8733  0.8733  0.7458  0.7458  0.6461  0.6461  0.6349  0.5481  0.5481  0.4743
  0.4743  0.3477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728548.90145798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90983210
  PAW double counting   =     36131.39524004   -36214.80412532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4268.04504553
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75047401 eV

  energy without entropy =     -799.75047401  energy(sigma->0) =     -799.75047401


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




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


    POTLOK:  cpu time      1.3346: real time      1.3440
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    345.8829: real time    349.5211
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      8.3990: real time      8.4669
    MIXING:  cpu time      0.1360: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time    355.7661: real time    359.4832

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.7587223E-06  (-0.3986944E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8489381 magnetization 

 Broyden mixing:
  rms(total) = 0.32184E-02    rms(broyden)= 0.32184E-02
  rms(prec ) = 0.32945E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0819
 23.1527  8.6297  3.8734  2.7581  2.6155  1.4073  1.4073  2.2192  1.6494  1.6494
  1.4569  1.4569  1.0194  1.0194  1.1724  1.1724  0.9833  0.9833  1.0003  1.0003
  0.5772  0.5772  0.8698  0.8698  0.7428  0.7428  0.6576  0.6576  0.6343  0.6094
  0.3957  0.3957  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728550.80585978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91283057
  PAW double counting   =     36129.96007398   -36213.36874236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4266.14385834
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75047325 eV

  energy without entropy =     -799.75047325  energy(sigma->0) =     -799.75047325


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




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


    POTLOK:  cpu time      1.3343: real time      1.3437
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time    306.9573: real time    310.1396
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      8.3899: real time      8.4592
    MIXING:  cpu time      0.1476: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time    316.8443: real time    320.1071

 eigenvalue-minimisations  :  5832
 total energy-change (2. order) :-0.2999373E-04  (-0.1422726E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8489837 magnetization 

 Broyden mixing:
  rms(total) = 0.48851E-02    rms(broyden)= 0.48850E-02
  rms(prec ) = 0.49385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2572
 26.5715 10.1176  4.8700  2.7913  1.4069  1.4069  2.4871  2.4871  2.1686  1.7293
  1.7293  1.5075  1.1086  1.1086  0.9122  0.9122  1.1362  1.1362  0.9378  0.9378
  0.9600  0.9600  0.6699  0.6699  0.7965  0.7965  0.6807  0.6807  0.6509  0.6509
  0.6368  0.3469  0.3916  0.3916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728551.56134947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91186014
  PAW double counting   =     36130.02342894   -36213.43181502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4265.38771052
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75050324 eV

  energy without entropy =     -799.75050324  energy(sigma->0) =     -799.75050324


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




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


    POTLOK:  cpu time      1.3341: real time      1.3442
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    321.0623: real time    324.4031
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      8.3938: real time      8.4619
    MIXING:  cpu time      0.1484: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time    330.9531: real time    334.3735

 eigenvalue-minimisations  :  6120
 total energy-change (2. order) : 0.1787589E-04  (-0.1350816E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8489329 magnetization 

 Broyden mixing:
  rms(total) = 0.12970E-02    rms(broyden)= 0.12970E-02
  rms(prec ) = 0.14191E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3303
 28.5487 11.0661  5.7864  2.9502  1.4069  1.4069  2.4362  2.3277  2.3277  1.7430
  1.7430  1.5304  1.0963  1.0963  0.9578  0.9578  1.1847  1.1054  1.1054  0.9245
  0.9245  0.9124  0.9124  0.5900  0.5900  0.7306  0.7306  0.7247  0.6845  0.6845
  0.6103  0.6103  0.3464  0.4140  0.3926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728554.60713504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91086747
  PAW double counting   =     36130.92866053   -36214.33763829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4262.34032272
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75048537 eV

  energy without entropy =     -799.75048537  energy(sigma->0) =     -799.75048537


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




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


    POTLOK:  cpu time      1.3352: real time      1.3447
    SETDIJ:  cpu time      0.0127: real time      0.0129
     EDDAV:  cpu time    309.0625: real time    312.2873
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.4303: real time      8.5008
    MIXING:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    318.9983: real time    322.3047

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) :-0.4479969E-04  (-0.2854896E-04)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8489957 magnetization 

 Broyden mixing:
  rms(total) = 0.30082E-02    rms(broyden)= 0.30082E-02
  rms(prec ) = 0.30600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3159
 29.1418 11.4242  5.8802  3.0066  2.5021  2.5021  1.4069  1.4069  2.1830  1.7152
  1.7152  1.6149  1.0751  1.0751  0.9319  0.9319  1.1902  1.1590  1.1590  0.9408
  0.9408  0.8782  0.8782  0.8059  0.8059  0.5972  0.5972  0.7582  0.6626  0.6626
  0.6130  0.5754  0.5754  0.3468  0.3563  0.3563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728556.61413520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90955263
  PAW double counting   =     36131.65062452   -36215.05982661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4260.33182819
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75053017 eV

  energy without entropy =     -799.75053017  energy(sigma->0) =     -799.75053017


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




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


    POTLOK:  cpu time      1.3333: real time      1.3441
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    304.1126: real time    307.3370
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      8.4104: real time      8.4943
    MIXING:  cpu time      0.1639: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time    314.0348: real time    317.3557

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.3387679E-05  (-0.8273032E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490791 magnetization 

 Broyden mixing:
  rms(total) = 0.18952E-02    rms(broyden)= 0.18952E-02
  rms(prec ) = 0.19642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3321
 30.5562 12.0493  6.1174  2.9822  2.4612  2.4612  1.4070  1.4070  2.1345  1.7051
  1.7051  1.6600  1.4196  1.0728  1.0728  0.9247  0.9247  1.1372  1.1372  0.5963
  0.5963  0.9479  0.9479  0.8893  0.8893  0.7847  0.7847  0.7891  0.6616  0.6616
  0.6263  0.6263  0.5254  0.5254  0.3467  0.3766  0.3766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728557.53243906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90980524
  PAW double counting   =     36131.08651699   -36214.49557323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4259.41392617
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75053355 eV

  energy without entropy =     -799.75053355  energy(sigma->0) =     -799.75053355


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




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


    POTLOK:  cpu time      1.3318: real time      1.3451
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    351.9465: real time    355.6827
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      8.4130: real time      8.4818
    MIXING:  cpu time      0.1664: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time    361.8700: real time    365.6897

 eigenvalue-minimisations  :  6880
 total energy-change (2. order) : 0.1375571E-05  (-0.9666004E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490512 magnetization 

 Broyden mixing:
  rms(total) = 0.16545E-02    rms(broyden)= 0.16545E-02
  rms(prec ) = 0.17250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3721
 32.0186 12.5800  6.4246  3.0471  2.5372  1.4070  1.4070  2.3418  2.0462  2.0462
  1.6445  1.6445  1.1579  1.1579  0.9974  0.9974  1.3430  1.2722  1.2168  0.6111
  0.6111  0.9402  0.9402  0.9042  0.8609  0.8609  0.6720  0.6720  0.7793  0.7793
  0.6644  0.6644  0.6149  0.6043  0.6043  0.3470  0.3606  0.3606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728558.54824059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91247009
  PAW double counting   =     36130.15278439   -36213.56184788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4258.40078088
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75053218 eV

  energy without entropy =     -799.75053218  energy(sigma->0) =     -799.75053218


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




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


    POTLOK:  cpu time      1.3311: real time      1.3403
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    295.6704: real time    298.7277
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      8.4111: real time      8.4883
    MIXING:  cpu time      0.1699: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time    305.5969: real time    308.7423

 eigenvalue-minimisations  :  5544
 total energy-change (2. order) :-0.2005021E-04  (-0.6162537E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490146 magnetization 

 Broyden mixing:
  rms(total) = 0.11697E-02    rms(broyden)= 0.11697E-02
  rms(prec ) = 0.12530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5847
 37.7462 14.2061  7.3144  3.4296  1.4070  1.4070  2.5794  2.5794  2.4884  1.7089
  1.7089  1.8287  1.8287  1.0763  1.0763  1.3217  1.3217  0.9448  0.9448  0.6132
  0.6132  1.0340  0.9345  0.9345  0.9094  0.9094  0.7559  0.7559  0.7625  0.7625
  0.6137  0.6137  0.6544  0.6544  0.6430  0.6430  0.3469  0.3652  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728560.14343110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91333289
  PAW double counting   =     36129.96132764   -36213.37029141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4256.80657294
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75055223 eV

  energy without entropy =     -799.75055223  energy(sigma->0) =     -799.75055223


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




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


    POTLOK:  cpu time      1.3277: real time      1.3390
    SETDIJ:  cpu time      0.0114: real time      0.0117
     EDDAV:  cpu time    310.0261: real time    313.3312
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      8.4132: real time      8.4841
    MIXING:  cpu time      0.1798: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time    319.9601: real time    323.3487

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) :-0.3304000E-04  (-0.6569122E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8488129 magnetization 

 Broyden mixing:
  rms(total) = 0.27160E-02    rms(broyden)= 0.27160E-02
  rms(prec ) = 0.27473E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5818
 38.9103 14.8055  7.5766  3.6563  2.6015  2.4957  2.4957  1.4070  1.4070  1.7022
  1.7022  1.8288  1.8288  1.0787  1.0787  1.2953  1.2953  0.9380  0.9380  1.0025
  0.9427  0.9427  0.6123  0.6123  0.9096  0.9096  0.7463  0.7463  0.7774  0.7774
  0.6379  0.6379  0.6335  0.6335  0.6216  0.5847  0.3620  0.3620  0.3470  0.4323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728562.90111592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91535550
  PAW double counting   =     36130.24356565   -36213.65313651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4254.05033667
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75058527 eV

  energy without entropy =     -799.75058527  energy(sigma->0) =     -799.75058527


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




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


    POTLOK:  cpu time      1.3274: real time      1.3384
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    305.2191: real time    308.4452
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      8.3878: real time      8.4589
    MIXING:  cpu time      0.1858: real time      0.1875
    --------------------------------------------
      LOOP:  cpu time    315.1355: real time    318.4454

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.3653819E-05  (-0.6345323E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8488668 magnetization 

 Broyden mixing:
  rms(total) = 0.23619E-02    rms(broyden)= 0.23619E-02
  rms(prec ) = 0.23954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5612
 39.7598 15.0100  7.6672  3.8135  2.5793  2.5231  2.5231  1.4070  1.4070  1.6983
  1.6983  1.8361  1.8361  1.0831  1.0831  1.2669  1.2669  0.9282  0.9282  0.6106
  0.6106  0.9516  0.9516  0.9378  0.9378  0.7563  0.7563  0.9227  0.7643  0.7643
  0.6344  0.6344  0.6294  0.6294  0.6248  0.6207  0.4406  0.4406  0.3469  0.3645
  0.3645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728563.34385212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91416457
  PAW double counting   =     36130.21973375   -36213.62901749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4253.60670032
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75058892 eV

  energy without entropy =     -799.75058892  energy(sigma->0) =     -799.75058892


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




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


    POTLOK:  cpu time      1.3291: real time      1.3386
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time    311.1683: real time    314.4338
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      8.4003: real time      8.4714
    MIXING:  cpu time      0.1941: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time    321.1048: real time    324.4526

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) :-0.1075965E-04  (-0.1344644E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8489552 magnetization 

 Broyden mixing:
  rms(total) = 0.19761E-02    rms(broyden)= 0.19761E-02
  rms(prec ) = 0.20133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5329
 39.9199 15.1380  7.7346  3.9210  2.6892  2.4718  2.4718  1.4070  1.4070  1.7004
  1.7004  1.7781  1.7781  1.0780  1.0780  1.2784  1.2784  0.9095  0.9095  0.6731
  0.6731  0.6168  0.6168  0.9421  0.9421  0.9294  0.9294  0.9230  0.7907  0.7907
  0.7604  0.7604  0.6520  0.6520  0.6322  0.6322  0.6052  0.6052  0.5305  0.3469
  0.3640  0.3640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728563.40127551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91280087
  PAW double counting   =     36130.32849510   -36213.73769276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4253.54801006
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75059968 eV

  energy without entropy =     -799.75059968  energy(sigma->0) =     -799.75059968


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




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


    POTLOK:  cpu time      1.3268: real time      1.3367
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time    239.9103: real time    242.4097
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      8.4044: real time      8.4795
    MIXING:  cpu time      0.1971: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time    249.8533: real time    252.4404

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.9486503E-05  (-0.2380026E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8489535 magnetization 

 Broyden mixing:
  rms(total) = 0.21398E-02    rms(broyden)= 0.21398E-02
  rms(prec ) = 0.21746E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5559
 40.9992 15.3132  7.8346  3.8995  2.8008  2.6059  1.4070  1.4070  2.3540  1.7085
  1.7085  1.8096  1.8096  1.2940  1.2940  1.0636  1.0636  1.3126  1.3126  0.9118
  0.9118  0.9765  0.9765  0.9409  0.9409  0.6132  0.6132  0.8833  0.7595  0.7595
  0.7815  0.7815  0.6545  0.6545  0.6699  0.6363  0.6363  0.5937  0.5678  0.5678
  0.3469  0.3641  0.3641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728563.50069248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91255163
  PAW double counting   =     36130.46086470   -36213.87011328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4253.44830242
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75060917 eV

  energy without entropy =     -799.75060917  energy(sigma->0) =     -799.75060917


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




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


    POTLOK:  cpu time      1.3240: real time      1.3371
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time    246.1486: real time    248.6863
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      8.4463: real time      8.5199
    MIXING:  cpu time      0.2134: real time      0.2148
    --------------------------------------------
      LOOP:  cpu time    256.1463: real time    258.7722

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) :-0.1729179E-04  (-0.1614906E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490049 magnetization 

 Broyden mixing:
  rms(total) = 0.20310E-02    rms(broyden)= 0.20310E-02
  rms(prec ) = 0.20645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7528
 45.9493 17.1147  9.0636  5.1742  2.9056  2.5387  2.4207  2.4207  1.4070  1.4070
  2.2053  1.6630  1.6630  1.5114  1.1172  1.1172  1.0321  1.0321  1.2165  1.0080
  1.0080  1.0513  1.0513  0.9690  0.9690  0.6130  0.6130  0.7475  0.7475  0.8825
  0.8825  0.7064  0.7064  0.6099  0.6099  0.6878  0.6878  0.6605  0.6605  0.6502
  0.5673  0.3469  0.3641  0.3641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728564.05437290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91081594
  PAW double counting   =     36130.67010625   -36214.07929309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4252.89296534
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75062646 eV

  energy without entropy =     -799.75062646  energy(sigma->0) =     -799.75062646


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




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


    POTLOK:  cpu time      1.3217: real time      1.3315
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    367.4145: real time    371.2905
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      8.4098: real time      8.4785
    MIXING:  cpu time      0.1904: real time      0.1925
    --------------------------------------------
      LOOP:  cpu time    377.3503: real time    381.3070

 eigenvalue-minimisations  :  7344
 total energy-change (2. order) :-0.8159681E-05  (-0.2089326E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8491412 magnetization 

 Broyden mixing:
  rms(total) = 0.13960E-02    rms(broyden)= 0.13960E-02
  rms(prec ) = 0.14317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8910
 45.9061 17.1279  9.0480  5.1409  1.4011  1.4011  2.7989  2.4950  2.4950  2.3412
  1.7410  1.7410  1.5558  1.5558  1.2159  1.2159  1.3165  0.8517  0.8517  0.0813
  0.9727  0.9727  0.6220  0.6220  0.7491  0.7491  0.8623  0.8623  0.7080  0.7080
  0.6360  0.6360  0.3613  0.3613  0.3496  0.6452  0.6452  0.5680  0.6683  0.6608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728565.41506133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90838513
  PAW double counting   =     36130.83787737   -36214.24653566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4251.53038281
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75063462 eV

  energy without entropy =     -799.75063462  energy(sigma->0) =     -799.75063462


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




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


    POTLOK:  cpu time      1.3180: real time      1.3315
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    296.2021: real time    299.3767
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      8.3938: real time      8.4634
    MIXING:  cpu time      0.1844: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time    306.1119: real time    309.3708

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) :-0.4232817E-05  (-0.4500781E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8491721 magnetization 

 Broyden mixing:
  rms(total) = 0.14618E-02    rms(broyden)= 0.14618E-02
  rms(prec ) = 0.14944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8831
 46.6376 17.6166  9.4027  5.3086  2.9400  1.3988  1.3988  2.5244  2.4364  2.4364
  1.7374  1.7374  1.5277  1.5277  1.2471  1.2471  1.3203  0.9282  0.9282  0.8297
  0.8297  0.6523  0.6523  0.4846  0.4846  0.6104  0.6104  0.3464  0.3641  0.3641
  0.8596  0.8596  0.7443  0.7443  0.6398  0.6398  0.6521  0.6521  0.5740  0.6548
  0.6548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728565.66143230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90903043
  PAW double counting   =     36130.86491032   -36214.27358263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4251.28464736
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75063885 eV

  energy without entropy =     -799.75063885  energy(sigma->0) =     -799.75063885


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




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


    POTLOK:  cpu time      1.3192: real time      1.3292
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    268.2567: real time    271.0531
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      8.4014: real time      8.4711
    MIXING:  cpu time      0.1937: real time      0.1954
    --------------------------------------------
      LOOP:  cpu time    278.1839: real time    281.0619

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) :-0.1431115E-05  (-0.3026792E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8491345 magnetization 

 Broyden mixing:
  rms(total) = 0.15084E-02    rms(broyden)= 0.15084E-02
  rms(prec ) = 0.15386E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8853
 47.1711 17.9359  9.6418  5.3996  3.0622  1.3931  1.3931  2.5585  2.5585  2.5168
  1.6919  1.6919  1.1238  1.1238  1.1600  1.1600  1.4195  1.4195  1.4229  0.8881
  0.8881  0.8479  0.8479  0.6153  0.6153  0.9918  0.7894  0.7894  0.3497  0.3497
  0.3358  0.3878  0.6227  0.6227  0.6874  0.6874  0.7965  0.6464  0.6464  0.7119
  0.5755  0.6465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728566.14283908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90990545
  PAW double counting   =     36130.77905833   -36214.18783872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4250.80400895
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75064028 eV

  energy without entropy =     -799.75064028  energy(sigma->0) =     -799.75064028


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




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


    POTLOK:  cpu time      1.3207: real time      1.3307
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    350.7055: real time    354.3933
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      8.4076: real time      8.4762
    MIXING:  cpu time      0.2005: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    360.6486: real time    364.4171

 eigenvalue-minimisations  :  6872
 total energy-change (2. order) :-0.1849573E-04  (-0.2520970E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490909 magnetization 

 Broyden mixing:
  rms(total) = 0.24723E-02    rms(broyden)= 0.24723E-02
  rms(prec ) = 0.24926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8627
 47.6452 18.1288  9.7265  5.5642  3.0744  1.3984  1.3984  2.5981  2.5981  2.3980
  1.6807  1.6807  1.4035  1.4035  1.4974  1.4974  1.1421  1.1421  1.3125  0.8639
  0.8639  0.8463  0.8463  0.6131  0.6131  0.9688  0.8313  0.8313  0.3530  0.3604
  0.3604  0.3941  0.3941  0.6221  0.6221  0.6889  0.6889  0.7941  0.6570  0.6570
  0.7174  0.5653  0.6526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728566.97283635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91195126
  PAW double counting   =     36130.45798409   -36213.86690519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4249.97593528
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75065878 eV

  energy without entropy =     -799.75065878  energy(sigma->0) =     -799.75065878


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




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


    POTLOK:  cpu time      1.3169: real time      1.3259
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    309.9758: real time    313.2141
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      8.4120: real time      8.4823
    MIXING:  cpu time      0.2052: real time      0.2070
    --------------------------------------------
      LOOP:  cpu time    319.9234: real time    323.2430

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) :-0.1046864E-04  (-0.1267527E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490757 magnetization 

 Broyden mixing:
  rms(total) = 0.27193E-02    rms(broyden)= 0.27193E-02
  rms(prec ) = 0.27377E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8472
 48.2619 18.3501  9.7686  5.6989  3.2085  1.4073  1.4073  2.6096  2.6096  2.2725
  1.6179  1.6179  1.6834  1.6834  1.5726  1.5726  1.1646  1.1646  1.2900  0.9339
  0.9339  0.7988  0.7988  0.6224  0.6224  0.7890  0.7890  0.8873  0.8873  0.6805
  0.6805  0.6310  0.6310  0.4870  0.4870  0.3504  0.3504  0.3884  0.3884  0.6464
  0.6464  0.5626  0.6607  0.6607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728567.52422964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91267265
  PAW double counting   =     36130.33326090   -36213.74216885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4249.42528698
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75066925 eV

  energy without entropy =     -799.75066925  energy(sigma->0) =     -799.75066925


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




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


    POTLOK:  cpu time      1.3184: real time      1.3277
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    335.0610: real time    338.5575
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time    336.3937: real time    339.8995

 eigenvalue-minimisations  :  6440
 total energy-change (2. order) :-0.3629029E-06  (-0.7685199E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490757 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728568.13032782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91315576
  PAW double counting   =     36130.54684786   -36213.95585697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4248.81957112
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75066961 eV

  energy without entropy =     -799.75066961  energy(sigma->0) =     -799.75066961


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




 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 -57.8965       2 -57.9024       3 -57.9069       4 -57.8965       5 -57.9060
       6 -57.8990       7 -57.8997       8 -57.9024       9 -57.9053      10 -57.9050
      11 -57.8990      12 -57.8997      13 -57.9061      14 -57.9053      15 -57.9024
      16 -57.9053      17 -57.9069      18 -57.9060      19 -57.9061      20 -57.9053
      21 -57.9069      22 -57.9024      23 -57.9016      24 -57.9069      25 -57.9050
      26 -57.9061      27 -57.9050      28 -57.8990      29 -57.8997      30 -57.9016
      31 -57.8965      32 -57.8965      33 -57.9061      34 -57.9060      35 -57.9016
      36 -57.9060      37 -57.8990      38 -57.8997      39 -57.9050      40 -57.9016
      41 -41.5758      42 -41.5780      43 -41.5780      44 -41.5715      45 -41.5746
      46 -41.5768      47 -41.5780      48 -41.5715      49 -41.5723      50 -41.5768
      51 -41.5727      52 -41.5743      53 -41.5723      54 -41.5743      55 -41.5746
      56 -41.5746      57 -41.5727      58 -41.5757      59 -41.5743      60 -41.5727
      61 -41.5907      62 -41.5775      63 -41.5775      64 -41.5907      65 -41.5907
      66 -41.5715      67 -41.5715      68 -41.5723      69 -41.5775      70 -41.5907
      71 -41.5723      72 -41.5746      73 -41.5775      74 -41.5758      75 -41.5727
      76 -41.5768      77 -41.5768      78 -41.5780      79 -41.5757      80 -41.5743
      81 -71.4967      82 -71.4964      83 -71.4955      84 -71.4920      85 -71.4955
      86 -71.4964      87 -71.4967      88 -71.4986      89 -71.4920      90 -71.4972
      91 -71.4893      92 -71.4986      93 -71.4964      94 -71.4964      95 -71.4967
      96 -71.4967      97 -71.4955      98 -71.4955      99 -71.4920     100 -71.4920
     101 -71.4893     102 -71.4893     103 -71.4900     104 -71.4900     105 -71.4928
     106 -71.4928     107 -71.4957     108 -71.4957     109 -71.4972     110 -71.4972
     111 -71.4986     112 -71.4972     113 -71.4957     114 -71.4957     115 -71.4928
     116 -71.4928     117 -71.4900     118 -71.4900     119 -71.4893     120 -71.4986
 
 
 
 E-fermi :  -5.9036     XC(G=0):  -4.5731     alpha+bet : -3.2036

 Fermi energy:        -5.9036192440

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8093      2.00000
      2     -20.8054      2.00000
      3     -20.8029      2.00000
      4     -20.7960      2.00000
      5     -20.7879      2.00000
      6     -20.7792      2.00000
      7     -20.7691      2.00000
      8     -20.7580      2.00000
      9     -20.7463      2.00000
     10     -20.7343      2.00000
     11     -20.7222      2.00000
     12     -20.7103      2.00000
     13     -20.6989      2.00000
     14     -20.6882      2.00000
     15     -20.6784      2.00000
     16     -20.6698      2.00000
     17     -20.6628      2.00000
     18     -20.6578      2.00000
     19     -20.6510      2.00000
     20     -20.6492      2.00000
     21     -20.6488      2.00000
     22     -20.6458      2.00000
     23     -20.6447      2.00000
     24     -20.6401      2.00000
     25     -20.6347      2.00000
     26     -20.6294      2.00000
     27     -20.6231      2.00000
     28     -20.6161      2.00000
     29     -20.6088      2.00000
     30     -20.6013      2.00000
     31     -20.5938      2.00000
     32     -20.5864      2.00000
     33     -20.5795      2.00000
     34     -20.5729      2.00000
     35     -20.5670      2.00000
     36     -20.5620      2.00000
     37     -20.5579      2.00000
     38     -20.5553      2.00000
     39     -20.5501      2.00000
     40     -20.5492      2.00000
     41     -11.8182      2.00000
     42     -11.8161      2.00000
     43     -11.8160      2.00000
     44     -11.8135      2.00000
     45     -11.8106      2.00000
     46     -11.8081      2.00000
     47     -11.8044      2.00000
     48     -11.7996      2.00000
     49     -11.7941      2.00000
     50     -11.7878      2.00000
     51     -11.7807      2.00000
     52     -11.7730      2.00000
     53     -11.7648      2.00000
     54     -11.7640      2.00000
     55     -11.7629      2.00000
     56     -11.7629      2.00000
     57     -11.7611      2.00000
     58     -11.7593      2.00000
     59     -11.7591      2.00000
     60     -11.7580      2.00000
     61     -11.7565      2.00000
     62     -11.7558      2.00000
     63     -11.7537      2.00000
     64     -11.7510      2.00000
     65     -11.7483      2.00000
     66     -11.7478      2.00000
     67     -11.7443      2.00000
     68     -11.7406      2.00000
     69     -11.7406      2.00000
     70     -11.7367      2.00000
     71     -11.7337      2.00000
     72     -11.7329      2.00000
     73     -11.7294      2.00000
     74     -11.7285      2.00000
     75     -11.7261      2.00000
     76     -11.7241      2.00000
     77     -11.7217      2.00000
     78     -11.7198      2.00000
     79     -11.7194      2.00000
     80     -11.7189      2.00000
     81      -7.8776      2.00000
     82      -7.8776      2.00000
     83      -7.8720      2.00000
     84      -7.8711      2.00000
     85      -7.8677      2.00000
     86      -7.8645      2.00000
     87      -7.8585      2.00000
     88      -7.8572      2.00000
     89      -7.8510      2.00000
     90      -7.8386      2.00000
     91      -7.8235      2.00000
     92      -7.8065      2.00000
     93      -7.7886      2.00000
     94      -7.7803      2.00000
     95      -7.7802      2.00000
     96      -7.7713      2.00000
     97      -7.7707      2.00000
     98      -7.7703      2.00000
     99      -7.7604      2.00000
    100      -7.7594      2.00000
    101      -7.7525      2.00000
    102      -7.7421      2.00000
    103      -7.7419      2.00000
    104      -7.7358      2.00000
    105      -7.7218      2.00000
    106      -7.7211      2.00000
    107      -7.7209      2.00000
    108      -7.7096      2.00000
    109      -7.7010      2.00000
    110      -7.6999      2.00000
    111      -7.6981      2.00000
    112      -7.6930      2.00000
    113      -7.6842      2.00000
    114      -7.6719      2.00000
    115      -7.6562      2.00000
    116      -7.6419      2.00000
    117      -7.6288      2.00000
    118      -7.6188      2.00000
    119      -7.6082      2.00000
    120      -7.6039      2.00000
    121      -7.5619      2.00000
    122      -7.5526      2.00000
    123      -7.5435      2.00000
    124      -7.5413      2.00000
    125      -7.5226      2.00000
    126      -7.4999      2.00000
    127      -7.4938      2.00000
    128      -7.4738      2.00000
    129      -7.4444      2.00000
    130      -7.4307      2.00000
    131      -7.4125      2.00000
    132      -7.3791      2.00000
    133      -7.3548      2.00000
    134      -7.3455      2.00000
    135      -7.3127      2.00000
    136      -7.2963      2.00000
    137      -7.2825      2.00000
    138      -7.2811      2.00000
    139      -7.2702      2.00000
    140      -7.2638      2.00000
    141      -7.2571      2.00000
    142      -7.2437      2.00000
    143      -7.2382      2.00000
    144      -7.2308      2.00000
    145      -7.2289      2.00000
    146      -7.1785      2.00000
    147      -7.0809      2.00000
    148      -6.9790      2.00000
    149      -6.8745      2.00000
    150      -6.8738      2.00000
    151      -6.8705      2.00000
    152      -6.8664      2.00000
    153      -6.8521      2.00000
    154      -6.8265      2.00000
    155      -6.7875      2.00000
    156      -6.7694      2.00000
    157      -6.7350      2.00000
    158      -6.6721      2.00000
    159      -6.6655      2.00000
    160      -6.6025      2.00000
    161      -6.5647      2.00000
    162      -6.5296      2.00000
    163      -6.4690      2.00000
    164      -6.4559      2.00000
    165      -6.3839      2.00000
    166      -6.3801      2.00000
    167      -6.3154      2.00000
    168      -6.2999      2.00000
    169      -6.2518      2.00000
    170      -6.2301      2.00000
    171      -6.1946      2.00000
    172      -6.1729      2.00000
    173      -6.1445      2.00000
    174      -6.1304      2.00000
    175      -6.1029      2.00000
    176      -6.1003      2.00000
    177      -6.0873      2.00000
    178      -6.0704      2.00000
    179      -6.0442      2.00000
    180      -6.0371      2.00000
    181      -6.0371      2.00000
    182      -6.0363      2.00000
    183      -6.0363      2.00000
    184      -6.0344      2.00000
    185      -6.0342      2.00000
    186      -6.0330      2.00000
    187      -6.0325      2.00000
    188      -6.0311      2.00000
    189      -6.0307      2.00000
    190      -6.0301      2.00000
    191      -6.0297      2.00000
    192      -6.0295      2.00000
    193      -6.0275      2.00000
    194      -6.0274      2.00000
    195      -6.0243      2.00000
    196      -6.0242      2.00000
    197      -6.0240      2.00000
    198      -6.0240      2.00000
    199      -6.0207      2.00000
    200      -6.0150      2.00000
    201       0.9857      0.00000
    202       0.9922      0.00000
    203       0.9957      0.00000
    204       1.0081      0.00000
    205       1.0210      0.00000
    206       1.0285      0.00000
    207       1.0536      0.00000
    208       1.0647      0.00000
    209       1.0826      0.00000
    210       1.1154      0.00000
    211       1.1284      0.00000
    212       1.1511      0.00000
    213       1.1884      0.00000
    214       1.2080      0.00000
    215       1.2260      0.00000
    216       1.2623      0.00000
    217       1.2925      0.00000
    218       1.2952      0.00000
    219       1.3022      0.00000
    220       1.3034      0.00000
    221       1.3157      0.00000
    222       1.3221      0.00000
    223       1.3321      0.00000
    224       1.3404      0.00000
    225       1.3443      0.00000
    226       1.3478      0.00000
    227       1.4098      0.00000
    228       1.5291      0.00000
    229       1.6577      0.00000
    230       1.7782      0.00000
    231       1.7783      0.00000
    232       1.7890      0.00000
    233       1.7917      0.00000
    234       1.7934      0.00000
    235       1.8004      0.00000
    236       1.8241      0.00000
    237       1.8661      0.00000
    238       1.9245      0.00000
    239       1.9336      0.00000
    240       1.9959      0.00000
    241       2.0753      0.00000
    242       2.0762      0.00000
    243       2.1602      0.00000
    244       2.2155      0.00000
    245       2.2415      0.00000
    246       2.3140      0.00000
    247       2.3506      0.00000
    248       2.3550      0.00000
    249       2.3801      0.00000
    250       2.4451      0.00000
    251       2.4771      0.00000
    252       2.5204      0.00000
    253       2.5909      0.00000
    254       2.5971      0.00000
    255       2.6495      0.00000
    256       2.6742      0.00000
    257       2.6870      0.00000
    258       2.7609      0.00000
    259       2.8056      0.00000
    260       2.8119      0.00000
    261       2.8223      0.00000
    262       2.8556      0.00000
    263       2.8756      0.00000
    264       2.8787      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -20.7944      2.00000
      2     -20.7906      2.00000
      3     -20.7882      2.00000
      4     -20.7815      2.00000
      5     -20.7736      2.00000
      6     -20.7652      2.00000
      7     -20.7555      2.00000
      8     -20.7447      2.00000
      9     -20.7334      2.00000
     10     -20.7218      2.00000
     11     -20.7101      2.00000
     12     -20.6985      2.00000
     13     -20.6875      2.00000
     14     -20.6771      2.00000
     15     -20.6677      2.00000
     16     -20.6647      2.00000
     17     -20.6617      2.00000
     18     -20.6604      2.00000
     19     -20.6594      2.00000
     20     -20.6555      2.00000
     21     -20.6526      2.00000
     22     -20.6498      2.00000
     23     -20.6479      2.00000
     24     -20.6442      2.00000
     25     -20.6412      2.00000
     26     -20.6394      2.00000
     27     -20.6374      2.00000
     28     -20.6300      2.00000
     29     -20.6222      2.00000
     30     -20.6142      2.00000
     31     -20.6062      2.00000
     32     -20.5983      2.00000
     33     -20.5908      2.00000
     34     -20.5838      2.00000
     35     -20.5775      2.00000
     36     -20.5721      2.00000
     37     -20.5676      2.00000
     38     -20.5648      2.00000
     39     -20.5594      2.00000
     40     -20.5584      2.00000
     41     -11.8184      2.00000
     42     -11.8161      2.00000
     43     -11.8158      2.00000
     44     -11.8128      2.00000
     45     -11.8095      2.00000
     46     -11.8066      2.00000
     47     -11.8027      2.00000
     48     -11.7981      2.00000
     49     -11.7928      2.00000
     50     -11.7870      2.00000
     51     -11.7804      2.00000
     52     -11.7774      2.00000
     53     -11.7753      2.00000
     54     -11.7749      2.00000
     55     -11.7734      2.00000
     56     -11.7716      2.00000
     57     -11.7685      2.00000
     58     -11.7660      2.00000
     59     -11.7659      2.00000
     60     -11.7626      2.00000
     61     -11.7592      2.00000
     62     -11.7585      2.00000
     63     -11.7560      2.00000
     64     -11.7530      2.00000
     65     -11.7510      2.00000
     66     -11.7502      2.00000
     67     -11.7475      2.00000
     68     -11.7450      2.00000
     69     -11.7439      2.00000
     70     -11.7425      2.00000
     71     -11.7400      2.00000
     72     -11.7378      2.00000
     73     -11.7376      2.00000
     74     -11.7353      2.00000
     75     -11.7341      2.00000
     76     -11.7329      2.00000
     77     -11.7300      2.00000
     78     -11.7297      2.00000
     79     -11.7265      2.00000
     80     -11.7248      2.00000
     81      -7.9385      2.00000
     82      -7.9310      2.00000
     83      -7.9230      2.00000
     84      -7.9095      2.00000
     85      -7.8943      2.00000
     86      -7.8794      2.00000
     87      -7.8665      2.00000
     88      -7.8605      2.00000
     89      -7.8587      2.00000
     90      -7.8560      2.00000
     91      -7.8483      2.00000
     92      -7.8375      2.00000
     93      -7.8254      2.00000
     94      -7.8200      2.00000
     95      -7.8132      2.00000
     96      -7.8110      2.00000
     97      -7.8016      2.00000
     98      -7.8005      2.00000
     99      -7.7912      2.00000
    100      -7.7873      2.00000
    101      -7.7832      2.00000
    102      -7.7826      2.00000
    103      -7.7785      2.00000
    104      -7.7770      2.00000
    105      -7.7700      2.00000
    106      -7.7683      2.00000
    107      -7.7678      2.00000
    108      -7.7631      2.00000
    109      -7.7518      2.00000
    110      -7.7424      2.00000
    111      -7.7342      2.00000
    112      -7.7249      2.00000
    113      -7.7150      2.00000
    114      -7.7003      2.00000
    115      -7.6856      2.00000
    116      -7.6711      2.00000
    117      -7.6585      2.00000
    118      -7.6487      2.00000
    119      -7.6384      2.00000
    120      -7.6341      2.00000
    121      -7.5054      2.00000
    122      -7.4609      2.00000
    123      -7.4010      2.00000
    124      -7.3408      2.00000
    125      -7.3343      2.00000
    126      -7.3273      2.00000
    127      -7.3266      2.00000
    128      -7.3141      2.00000
    129      -7.2976      2.00000
    130      -7.2782      2.00000
    131      -7.2555      2.00000
    132      -7.2429      2.00000
    133      -7.2372      2.00000
    134      -7.2303      2.00000
    135      -7.2158      2.00000
    136      -7.2035      2.00000
    137      -7.1884      2.00000
    138      -7.1759      2.00000
    139      -7.1571      2.00000
    140      -7.1523      2.00000
    141      -7.1521      2.00000
    142      -7.1327      2.00000
    143      -7.1058      2.00000
    144      -7.0804      2.00000
    145      -7.0562      2.00000
    146      -7.0554      2.00000
    147      -7.0414      2.00000
    148      -6.9547      2.00000
    149      -6.8930      2.00000
    150      -6.8775      2.00000
    151      -6.8597      2.00000
    152      -6.8519      2.00000
    153      -6.8396      2.00000
    154      -6.8220      2.00000
    155      -6.7993      2.00000
    156      -6.7578      2.00000
    157      -6.7488      2.00000
    158      -6.6978      2.00000
    159      -6.6473      2.00000
    160      -6.6270      2.00000
    161      -6.5512      2.00000
    162      -6.5495      2.00000
    163      -6.4742      2.00000
    164      -6.4573      2.00000
    165      -6.3989      2.00000
    166      -6.3733      2.00000
    167      -6.3273      2.00000
    168      -6.3005      2.00000
    169      -6.2610      2.00000
    170      -6.2444      2.00000
    171      -6.2101      2.00000
    172      -6.2012      2.00000
    173      -6.1904      2.00000
    174      -6.1773      2.00000
    175      -6.1747      2.00000
    176      -6.1727      2.00000
    177      -6.1688      2.00000
    178      -6.1629      2.00000
    179      -6.1609      2.00000
    180      -6.1518      2.00000
    181      -6.1490      2.00000
    182      -6.1419      2.00000
    183      -6.1316      2.00000
    184      -6.1220      2.00000
    185      -6.1145      2.00000
    186      -6.1129      2.00000
    187      -6.1082      2.00000
    188      -6.1056      2.00000
    189      -6.1022      2.00000
    190      -6.0969      2.00000
    191      -6.0924      2.00000
    192      -6.0895      2.00000
    193      -6.0854      2.00000
    194      -6.0842      2.00000
    195      -6.0833      2.00000
    196      -6.0717      2.00000
    197      -6.0557      2.00000
    198      -6.0445      2.00000
    199      -6.0388      2.00000
    200      -6.0304      2.00000
    201       1.0401      0.00000
    202       1.0682      0.00000
    203       1.1107      0.00000
    204       1.1400      0.00000
    205       1.1495      0.00000
    206       1.1611      0.00000
    207       1.1726      0.00000
    208       1.1805      0.00000
    209       1.2042      0.00000
    210       1.2316      0.00000
    211       1.2498      0.00000
    212       1.2627      0.00000
    213       1.2963      0.00000
    214       1.3315      0.00000
    215       1.3404      0.00000
    216       1.3411      0.00000
    217       1.3562      0.00000
    218       1.3666      0.00000
    219       1.3775      0.00000
    220       1.4003      0.00000
    221       1.4065      0.00000
    222       1.4293      0.00000
    223       1.4358      0.00000
    224       1.4453      0.00000
    225       1.4522      0.00000
    226       1.4552      0.00000
    227       1.4677      0.00000
    228       1.5603      0.00000
    229       1.6841      0.00000
    230       1.6902      0.00000
    231       1.7171      0.00000
    232       1.7497      0.00000
    233       1.7861      0.00000
    234       1.8141      0.00000
    235       1.8203      0.00000
    236       1.8525      0.00000
    237       1.8877      0.00000
    238       1.9359      0.00000
    239       1.9475      0.00000
    240       2.0018      0.00000
    241       2.0813      0.00000
    242       2.0818      0.00000
    243       2.1702      0.00000
    244       2.2119      0.00000
    245       2.2615      0.00000
    246       2.3348      0.00000
    247       2.3498      0.00000
    248       2.4276      0.00000
    249       2.4449      0.00000
    250       2.4894      0.00000
    251       2.5124      0.00000
    252       2.5359      0.00000
    253       2.5477      0.00000
    254       2.6036      0.00000
    255       2.6116      0.00000
    256       2.6516      0.00000
    257       2.6799      0.00000
    258       2.6813      0.00000
    259       2.6861      0.00000
    260       2.6892      0.00000
    261       2.6960      0.00000
    262       2.7117      0.00000
    263       2.7129      0.00000
    264       2.7214      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -20.7552      2.00000
      2     -20.7516      2.00000
      3     -20.7495      2.00000
      4     -20.7433      2.00000
      5     -20.7361      2.00000
      6     -20.7284      2.00000
      7     -20.7195      2.00000
      8     -20.7097      2.00000
      9     -20.7057      2.00000
     10     -20.7024      2.00000
     11     -20.7008      2.00000
     12     -20.6994      2.00000
     13     -20.6953      2.00000
     14     -20.6889      2.00000
     15     -20.6888      2.00000
     16     -20.6822      2.00000
     17     -20.6781      2.00000
     18     -20.6745      2.00000
     19     -20.6676      2.00000
     20     -20.6659      2.00000
     21     -20.6576      2.00000
     22     -20.6569      2.00000
     23     -20.6482      2.00000
     24     -20.6477      2.00000
     25     -20.6396      2.00000
     26     -20.6384      2.00000
     27     -20.6322      2.00000
     28     -20.6293      2.00000
     29     -20.6260      2.00000
     30     -20.6218      2.00000
     31     -20.6206      2.00000
     32     -20.6155      2.00000
     33     -20.6140      2.00000
     34     -20.6125      2.00000
     35     -20.6051      2.00000
     36     -20.5987      2.00000
     37     -20.5935      2.00000
     38     -20.5900      2.00000
     39     -20.5842      2.00000
     40     -20.5830      2.00000
     41     -11.8141      2.00000
     42     -11.8115      2.00000
     43     -11.8109      2.00000
     44     -11.8071      2.00000
     45     -11.8032      2.00000
     46     -11.7996      2.00000
     47     -11.7990      2.00000
     48     -11.7965      2.00000
     49     -11.7958      2.00000
     50     -11.7953      2.00000
     51     -11.7918      2.00000
     52     -11.7906      2.00000
     53     -11.7877      2.00000
     54     -11.7858      2.00000
     55     -11.7840      2.00000
     56     -11.7809      2.00000
     57     -11.7795      2.00000
     58     -11.7758      2.00000
     59     -11.7748      2.00000
     60     -11.7706      2.00000
     61     -11.7702      2.00000
     62     -11.7659      2.00000
     63     -11.7653      2.00000
     64     -11.7620      2.00000
     65     -11.7598      2.00000
     66     -11.7585      2.00000
     67     -11.7554      2.00000
     68     -11.7545      2.00000
     69     -11.7527      2.00000
     70     -11.7503      2.00000
     71     -11.7494      2.00000
     72     -11.7485      2.00000
     73     -11.7463      2.00000
     74     -11.7454      2.00000
     75     -11.7448      2.00000
     76     -11.7416      2.00000
     77     -11.7416      2.00000
     78     -11.7414      2.00000
     79     -11.7361      2.00000
     80     -11.7351      2.00000
     81      -7.9476      2.00000
     82      -7.9396      2.00000
     83      -7.9308      2.00000
     84      -7.9158      2.00000
     85      -7.8988      2.00000
     86      -7.8921      2.00000
     87      -7.8836      2.00000
     88      -7.8813      2.00000
     89      -7.8739      2.00000
     90      -7.8647      2.00000
     91      -7.8606      2.00000
     92      -7.8578      2.00000
     93      -7.8552      2.00000
     94      -7.8527      2.00000
     95      -7.8515      2.00000
     96      -7.8440      2.00000
     97      -7.8392      2.00000
     98      -7.8331      2.00000
     99      -7.8267      2.00000
    100      -7.8214      2.00000
    101      -7.8205      2.00000
    102      -7.8192      2.00000
    103      -7.8120      2.00000
    104      -7.8096      2.00000
    105      -7.8027      2.00000
    106      -7.8003      2.00000
    107      -7.7984      2.00000
    108      -7.7923      2.00000
    109      -7.7888      2.00000
    110      -7.7818      2.00000
    111      -7.7811      2.00000
    112      -7.7735      2.00000
    113      -7.7705      2.00000
    114      -7.7673      2.00000
    115      -7.7534      2.00000
    116      -7.7401      2.00000
    117      -7.7284      2.00000
    118      -7.7195      2.00000
    119      -7.7098      2.00000
    120      -7.7059      2.00000
    121      -7.3971      2.00000
    122      -7.3609      2.00000
    123      -7.3091      2.00000
    124      -7.2667      2.00000
    125      -7.2405      2.00000
    126      -7.2363      2.00000
    127      -7.1921      2.00000
    128      -7.1616      2.00000
    129      -7.1314      2.00000
    130      -7.0751      2.00000
    131      -7.0603      2.00000
    132      -6.9829      2.00000
    133      -6.9817      2.00000
    134      -6.9488      2.00000
    135      -6.9428      2.00000
    136      -6.9367      2.00000
    137      -6.9250      2.00000
    138      -6.9107      2.00000
    139      -6.8983      2.00000
    140      -6.8937      2.00000
    141      -6.8871      2.00000
    142      -6.8748      2.00000
    143      -6.8540      2.00000
    144      -6.8305      2.00000
    145      -6.8089      2.00000
    146      -6.8049      2.00000
    147      -6.7901      2.00000
    148      -6.7806      2.00000
    149      -6.7563      2.00000
    150      -6.7341      2.00000
    151      -6.7288      2.00000
    152      -6.7122      2.00000
    153      -6.6949      2.00000
    154      -6.6913      2.00000
    155      -6.6647      2.00000
    156      -6.6408      2.00000
    157      -6.6242      2.00000
    158      -6.6147      2.00000
    159      -6.6110      2.00000
    160      -6.6077      2.00000
    161      -6.5971      2.00000
    162      -6.5525      2.00000
    163      -6.5386      2.00000
    164      -6.5285      2.00000
    165      -6.5215      2.00000
    166      -6.5143      2.00000
    167      -6.4961      2.00000
    168      -6.4790      2.00000
    169      -6.4717      2.00000
    170      -6.4598      2.00000
    171      -6.4542      2.00000
    172      -6.4404      2.00000
    173      -6.4394      2.00000
    174      -6.4239      2.00000
    175      -6.4085      2.00000
    176      -6.3923      2.00000
    177      -6.3904      2.00000
    178      -6.3744      2.00000
    179      -6.3604      2.00000
    180      -6.3602      2.00000
    181      -6.3463      2.00000
    182      -6.3342      2.00000
    183      -6.3237      2.00000
    184      -6.3171      2.00000
    185      -6.3146      2.00000
    186      -6.3076      2.00000
    187      -6.3047      2.00000
    188      -6.2871      2.00000
    189      -6.2451      2.00000
    190      -6.2210      2.00000
    191      -6.1824      2.00000
    192      -6.1633      2.00000
    193      -6.1297      2.00000
    194      -6.1153      2.00000
    195      -6.0881      2.00000
    196      -6.0777      2.00000
    197      -6.0553      2.00000
    198      -6.0478      2.00000
    199      -6.0377      2.00000
    200      -6.0321      2.00000
    201       1.1684      0.00000
    202       1.1942      0.00000
    203       1.2329      0.00000
    204       1.2895      0.00000
    205       1.3171      0.00000
    206       1.3396      0.00000
    207       1.3596      0.00000
    208       1.3727      0.00000
    209       1.4209      0.00000
    210       1.4417      0.00000
    211       1.4793      0.00000
    212       1.5344      0.00000
    213       1.5440      0.00000
    214       1.5526      0.00000
    215       1.5605      0.00000
    216       1.5686      0.00000
    217       1.5839      0.00000
    218       1.5988      0.00000
    219       1.6126      0.00000
    220       1.6219      0.00000
    221       1.6350      0.00000
    222       1.6420      0.00000
    223       1.6569      0.00000
    224       1.6896      0.00000
    225       1.7237      0.00000
    226       1.7397      0.00000
    227       1.7562      0.00000
    228       1.7788      0.00000
    229       1.7956      0.00000
    230       1.8017      0.00000
    231       1.8344      0.00000
    232       1.8433      0.00000
    233       1.8746      0.00000
    234       1.9149      0.00000
    235       1.9371      0.00000
    236       1.9546      0.00000
    237       1.9909      0.00000
    238       2.0098      0.00000
    239       2.0225      0.00000
    240       2.0493      0.00000
    241       2.0582      0.00000
    242       2.0747      0.00000
    243       2.0937      0.00000
    244       2.1146      0.00000
    245       2.1266      0.00000
    246       2.1600      0.00000
    247       2.1829      0.00000
    248       2.1936      0.00000
    249       2.2254      0.00000
    250       2.2477      0.00000
    251       2.2576      0.00000
    252       2.2649      0.00000
    253       2.2675      0.00000
    254       2.2716      0.00000
    255       2.2792      0.00000
    256       2.2943      0.00000
    257       2.3147      0.00000
    258       2.3371      0.00000
    259       2.3598      0.00000
    260       2.3684      0.00000
    261       2.3799      0.00000
    262       2.3971      0.00000
    263       2.4148      0.00000
    264       2.4182      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.7675      2.00000
      2     -20.7640      2.00000
      3     -20.7620      2.00000
      4     -20.7560      2.00000
      5     -20.7489      2.00000
      6     -20.7415      2.00000
      7     -20.7328      2.00000
      8     -20.7233      2.00000
      9     -20.7133      2.00000
     10     -20.7030      2.00000
     11     -20.6927      2.00000
     12     -20.6825      2.00000
     13     -20.6729      2.00000
     14     -20.6638      2.00000
     15     -20.6555      2.00000
     16     -20.6483      2.00000
     17     -20.6425      2.00000
     18     -20.6385      2.00000
     19     -20.6323      2.00000
     20     -20.6309      2.00000
     21     -20.6308      2.00000
     22     -20.6283      2.00000
     23     -20.6277      2.00000
     24     -20.6239      2.00000
     25     -20.6196      2.00000
     26     -20.6157      2.00000
     27     -20.6109      2.00000
     28     -20.6055      2.00000
     29     -20.5999      2.00000
     30     -20.5942      2.00000
     31     -20.5884      2.00000
     32     -20.5828      2.00000
     33     -20.5776      2.00000
     34     -20.5727      2.00000
     35     -20.5683      2.00000
     36     -20.5647      2.00000
     37     -20.5617      2.00000
     38     -20.5601      2.00000
     39     -20.5555      2.00000
     40     -20.5550      2.00000
     41     -12.0610      2.00000
     42     -12.0591      2.00000
     43     -12.0591      2.00000
     44     -12.0574      2.00000
     45     -12.0551      2.00000
     46     -12.0538      2.00000
     47     -12.0514      2.00000
     48     -12.0478      2.00000
     49     -12.0436      2.00000
     50     -12.0413      2.00000
     51     -12.0396      2.00000
     52     -12.0396      2.00000
     53     -12.0385      2.00000
     54     -12.0380      2.00000
     55     -12.0359      2.00000
     56     -12.0351      2.00000
     57     -12.0332      2.00000
     58     -12.0327      2.00000
     59     -12.0303      2.00000
     60     -12.0269      2.00000
     61     -12.0262      2.00000
     62     -12.0230      2.00000
     63     -12.0193      2.00000
     64     -12.0184      2.00000
     65     -12.0135      2.00000
     66     -12.0122      2.00000
     67     -12.0083      2.00000
     68     -12.0050      2.00000
     69     -12.0029      2.00000
     70     -11.9981      2.00000
     71     -11.9976      2.00000
     72     -11.9927      2.00000
     73     -11.9920      2.00000
     74     -11.9883      2.00000
     75     -11.9874      2.00000
     76     -11.9853      2.00000
     77     -11.9811      2.00000
     78     -11.9800      2.00000
     79     -11.9794      2.00000
     80     -11.9790      2.00000
     81      -7.4279      2.00000
     82      -7.4278      2.00000
     83      -7.4227      2.00000
     84      -7.4217      2.00000
     85      -7.4208      2.00000
     86      -7.4206      2.00000
     87      -7.4167      2.00000
     88      -7.4151      2.00000
     89      -7.4136      2.00000
     90      -7.4133      2.00000
     91      -7.4131      2.00000
     92      -7.4094      2.00000
     93      -7.4065      2.00000
     94      -7.4020      2.00000
     95      -7.4014      2.00000
     96      -7.3994      2.00000
     97      -7.3946      2.00000
     98      -7.3925      2.00000
     99      -7.3888      2.00000
    100      -7.3865      2.00000
    101      -7.3801      2.00000
    102      -7.3798      2.00000
    103      -7.3778      2.00000
    104      -7.3702      2.00000
    105      -7.3634      2.00000
    106      -7.3631      2.00000
    107      -7.3590      2.00000
    108      -7.3548      2.00000
    109      -7.3453      2.00000
    110      -7.3263      2.00000
    111      -7.3115      2.00000
    112      -7.3111      2.00000
    113      -7.3073      2.00000
    114      -7.2886      2.00000
    115      -7.2868      2.00000
    116      -7.2830      2.00000
    117      -7.2753      2.00000
    118      -7.2717      2.00000
    119      -7.2709      2.00000
    120      -7.2612      2.00000
    121      -7.2575      2.00000
    122      -7.2561      2.00000
    123      -7.2548      2.00000
    124      -7.2514      2.00000
    125      -7.2362      2.00000
    126      -7.2359      2.00000
    127      -7.2269      2.00000
    128      -7.2211      2.00000
    129      -7.2161      2.00000
    130      -7.2085      2.00000
    131      -7.2068      2.00000
    132      -7.1967      2.00000
    133      -7.1769      2.00000
    134      -7.1666      2.00000
    135      -7.1589      2.00000
    136      -7.1408      2.00000
    137      -7.1385      2.00000
    138      -7.1269      2.00000
    139      -7.1210      2.00000
    140      -7.1145      2.00000
    141      -7.1000      2.00000
    142      -7.0960      2.00000
    143      -7.0875      2.00000
    144      -7.0864      2.00000
    145      -7.0655      2.00000
    146      -6.9955      2.00000
    147      -6.9191      2.00000
    148      -6.8381      2.00000
    149      -6.7733      2.00000
    150      -6.7704      2.00000
    151      -6.7671      2.00000
    152      -6.7545      2.00000
    153      -6.7544      2.00000
    154      -6.7324      2.00000
    155      -6.6990      2.00000
    156      -6.6700      2.00000
    157      -6.6551      2.00000
    158      -6.6036      2.00000
    159      -6.5868      2.00000
    160      -6.5480      2.00000
    161      -6.5065      2.00000
    162      -6.4911      2.00000
    163      -6.4351      2.00000
    164      -6.4308      2.00000
    165      -6.3819      2.00000
    166      -6.3612      2.00000
    167      -6.3329      2.00000
    168      -6.2990      2.00000
    169      -6.2890      2.00000
    170      -6.2508      2.00000
    171      -6.2450      2.00000
    172      -6.2186      2.00000
    173      -6.2004      2.00000
    174      -6.1929      2.00000
    175      -6.1737      2.00000
    176      -6.1661      2.00000
    177      -6.1574      2.00000
    178      -6.1501      2.00000
    179      -6.1486      2.00000
    180      -6.1463      2.00000
    181      -6.1462      2.00000
    182      -6.1441      2.00000
    183      -6.1414      2.00000
    184      -6.1396      2.00000
    185      -6.1394      2.00000
    186      -6.1373      2.00000
    187      -6.1346      2.00000
    188      -6.1318      2.00000
    189      -6.1292      2.00000
    190      -6.1274      2.00000
    191      -6.1265      2.00000
    192      -6.1240      2.00000
    193      -6.1216      2.00000
    194      -6.1194      2.00000
    195      -6.1176      2.00000
    196      -6.1163      2.00000
    197      -6.1153      2.00000
    198      -6.1150      2.00000
    199      -6.1111      2.00000
    200      -6.1095      2.00000
    201       0.8538      0.00000
    202       0.8564      0.00000
    203       0.8635      0.00000
    204       0.8739      0.00000
    205       0.8755      0.00000
    206       0.8955      0.00000
    207       0.8994      0.00000
    208       0.9201      0.00000
    209       0.9389      0.00000
    210       0.9488      0.00000
    211       0.9816      0.00000
    212       0.9898      0.00000
    213       1.0173      0.00000
    214       1.0521      0.00000
    215       1.0549      0.00000
    216       1.0928      0.00000
    217       1.1264      0.00000
    218       1.1287      0.00000
    219       1.1598      0.00000
    220       1.1815      0.00000
    221       1.1817      0.00000
    222       1.1831      0.00000
    223       1.1837      0.00000
    224       1.1908      0.00000
    225       1.1944      0.00000
    226       1.1965      0.00000
    227       1.1981      0.00000
    228       1.2123      0.00000
    229       1.3093      0.00000
    230       1.4163      0.00000
    231       1.5169      0.00000
    232       1.5178      0.00000
    233       1.5320      0.00000
    234       1.5539      0.00000
    235       1.5583      0.00000
    236       1.5826      0.00000
    237       1.5826      0.00000
    238       1.6049      0.00000
    239       1.6239      0.00000
    240       1.6319      0.00000
    241       1.6372      0.00000
    242       1.6544      0.00000
    243       1.6934      0.00000
    244       1.7675      0.00000
    245       1.7812      0.00000
    246       1.8487      0.00000
    247       1.9092      0.00000
    248       1.9330      0.00000
    249       2.0169      0.00000
    250       2.0349      0.00000
    251       2.0967      0.00000
    252       2.1545      0.00000
    253       2.1683      0.00000
    254       2.2281      0.00000
    255       2.2624      0.00000
    256       2.2762      0.00000
    257       2.3155      0.00000
    258       2.3156      0.00000
    259       2.3184      0.00000
    260       2.3205      0.00000
    261       2.3296      0.00000
    262       2.3327      0.00000
    263       2.3413      0.00000
    264       2.3470      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -20.7549      2.00000
      2     -20.7514      2.00000
      3     -20.7496      2.00000
      4     -20.7437      2.00000
      5     -20.7369      2.00000
      6     -20.7297      2.00000
      7     -20.7214      2.00000
      8     -20.7122      2.00000
      9     -20.7026      2.00000
     10     -20.6927      2.00000
     11     -20.6827      2.00000
     12     -20.6729      2.00000
     13     -20.6636      2.00000
     14     -20.6549      2.00000
     15     -20.6470      2.00000
     16     -20.6446      2.00000
     17     -20.6418      2.00000
     18     -20.6411      2.00000
     19     -20.6401      2.00000
     20     -20.6370      2.00000
     21     -20.6344      2.00000
     22     -20.6324      2.00000
     23     -20.6306      2.00000
     24     -20.6281      2.00000
     25     -20.6246      2.00000
     26     -20.6232      2.00000
     27     -20.6228      2.00000
     28     -20.6170      2.00000
     29     -20.6108      2.00000
     30     -20.6046      2.00000
     31     -20.5983      2.00000
     32     -20.5922      2.00000
     33     -20.5865      2.00000
     34     -20.5811      2.00000
     35     -20.5763      2.00000
     36     -20.5723      2.00000
     37     -20.5689      2.00000
     38     -20.5671      2.00000
     39     -20.5623      2.00000
     40     -20.5617      2.00000
     41     -12.0666      2.00000
     42     -12.0642      2.00000
     43     -12.0637      2.00000
     44     -12.0606      2.00000
     45     -12.0574      2.00000
     46     -12.0547      2.00000
     47     -12.0521      2.00000
     48     -12.0513      2.00000
     49     -12.0497      2.00000
     50     -12.0491      2.00000
     51     -12.0475      2.00000
     52     -12.0456      2.00000
     53     -12.0435      2.00000
     54     -12.0421      2.00000
     55     -12.0390      2.00000
     56     -12.0389      2.00000
     57     -12.0354      2.00000
     58     -12.0339      2.00000
     59     -12.0316      2.00000
     60     -12.0283      2.00000
     61     -12.0280      2.00000
     62     -12.0244      2.00000
     63     -12.0223      2.00000
     64     -12.0207      2.00000
     65     -12.0169      2.00000
     66     -12.0160      2.00000
     67     -12.0130      2.00000
     68     -12.0097      2.00000
     69     -12.0089      2.00000
     70     -12.0048      2.00000
     71     -12.0036      2.00000
     72     -12.0010      2.00000
     73     -11.9982      2.00000
     74     -11.9974      2.00000
     75     -11.9950      2.00000
     76     -11.9942      2.00000
     77     -11.9902      2.00000
     78     -11.9895      2.00000
     79     -11.9882      2.00000
     80     -11.9868      2.00000
     81      -7.5083      2.00000
     82      -7.5014      2.00000
     83      -7.4942      2.00000
     84      -7.4818      2.00000
     85      -7.4679      2.00000
     86      -7.4540      2.00000
     87      -7.4412      2.00000
     88      -7.4325      2.00000
     89      -7.4313      2.00000
     90      -7.4257      2.00000
     91      -7.4244      2.00000
     92      -7.4228      2.00000
     93      -7.4193      2.00000
     94      -7.4152      2.00000
     95      -7.4144      2.00000
     96      -7.4140      2.00000
     97      -7.4136      2.00000
     98      -7.4109      2.00000
     99      -7.4069      2.00000
    100      -7.4061      2.00000
    101      -7.4058      2.00000
    102      -7.4047      2.00000
    103      -7.4003      2.00000
    104      -7.3991      2.00000
    105      -7.3956      2.00000
    106      -7.3924      2.00000
    107      -7.3885      2.00000
    108      -7.3820      2.00000
    109      -7.3804      2.00000
    110      -7.3651      2.00000
    111      -7.3492      2.00000
    112      -7.3316      2.00000
    113      -7.3149      2.00000
    114      -7.2978      2.00000
    115      -7.2873      2.00000
    116      -7.2733      2.00000
    117      -7.2708      2.00000
    118      -7.2559      2.00000
    119      -7.2525      2.00000
    120      -7.2404      2.00000
    121      -7.2369      2.00000
    122      -7.2281      2.00000
    123      -7.1816      2.00000
    124      -7.1306      2.00000
    125      -7.1255      2.00000
    126      -7.1234      2.00000
    127      -7.1210      2.00000
    128      -7.1127      2.00000
    129      -7.1041      2.00000
    130      -7.1005      2.00000
    131      -7.0943      2.00000
    132      -7.0837      2.00000
    133      -7.0778      2.00000
    134      -7.0681      2.00000
    135      -7.0565      2.00000
    136      -7.0540      2.00000
    137      -7.0484      2.00000
    138      -7.0327      2.00000
    139      -7.0286      2.00000
    140      -7.0074      2.00000
    141      -6.9831      2.00000
    142      -6.9813      2.00000
    143      -6.9551      2.00000
    144      -6.9315      2.00000
    145      -6.9092      2.00000
    146      -6.9046      2.00000
    147      -6.8956      2.00000
    148      -6.8227      2.00000
    149      -6.7889      2.00000
    150      -6.7759      2.00000
    151      -6.7612      2.00000
    152      -6.7437      2.00000
    153      -6.7392      2.00000
    154      -6.7289      2.00000
    155      -6.7102      2.00000
    156      -6.6753      2.00000
    157      -6.6557      2.00000
    158      -6.6255      2.00000
    159      -6.5742      2.00000
    160      -6.5681      2.00000
    161      -6.5081      2.00000
    162      -6.4962      2.00000
    163      -6.4488      2.00000
    164      -6.4234      2.00000
    165      -6.3923      2.00000
    166      -6.3575      2.00000
    167      -6.3401      2.00000
    168      -6.3005      2.00000
    169      -6.2933      2.00000
    170      -6.2563      2.00000
    171      -6.2524      2.00000
    172      -6.2361      2.00000
    173      -6.2330      2.00000
    174      -6.2328      2.00000
    175      -6.2295      2.00000
    176      -6.2263      2.00000
    177      -6.2221      2.00000
    178      -6.2178      2.00000
    179      -6.2160      2.00000
    180      -6.2114      2.00000
    181      -6.2079      2.00000
    182      -6.2016      2.00000
    183      -6.1955      2.00000
    184      -6.1900      2.00000
    185      -6.1889      2.00000
    186      -6.1872      2.00000
    187      -6.1798      2.00000
    188      -6.1735      2.00000
    189      -6.1691      2.00000
    190      -6.1690      2.00000
    191      -6.1652      2.00000
    192      -6.1615      2.00000
    193      -6.1594      2.00000
    194      -6.1551      2.00000
    195      -6.1543      2.00000
    196      -6.1537      2.00000
    197      -6.1515      2.00000
    198      -6.1434      2.00000
    199      -6.1314      2.00000
    200      -6.1190      2.00000
    201       0.8956      0.00000
    202       0.9119      0.00000
    203       0.9313      0.00000
    204       0.9354      0.00000
    205       0.9402      0.00000
    206       0.9510      0.00000
    207       0.9692      0.00000
    208       0.9721      0.00000
    209       0.9915      0.00000
    210       1.0173      0.00000
    211       1.0190      0.00000
    212       1.0465      0.00000
    213       1.0764      0.00000
    214       1.0780      0.00000
    215       1.1104      0.00000
    216       1.1415      0.00000
    217       1.1445      0.00000
    218       1.1637      0.00000
    219       1.1674      0.00000
    220       1.1699      0.00000
    221       1.1790      0.00000
    222       1.1844      0.00000
    223       1.1882      0.00000
    224       1.2034      0.00000
    225       1.2231      0.00000
    226       1.2259      0.00000
    227       1.2520      0.00000
    228       1.2731      0.00000
    229       1.3115      0.00000
    230       1.3660      0.00000
    231       1.4025      0.00000
    232       1.4085      0.00000
    233       1.4460      0.00000
    234       1.4945      0.00000
    235       1.5128      0.00000
    236       1.5440      0.00000
    237       1.5927      0.00000
    238       1.6222      0.00000
    239       1.6382      0.00000
    240       1.6765      0.00000
    241       1.7036      0.00000
    242       1.7218      0.00000
    243       1.7340      0.00000
    244       1.7524      0.00000
    245       1.8054      0.00000
    246       1.8448      0.00000
    247       1.8740      0.00000
    248       1.9503      0.00000
    249       1.9508      0.00000
    250       2.0299      0.00000
    251       2.0452      0.00000
    252       2.1070      0.00000
    253       2.1235      0.00000
    254       2.1425      0.00000
    255       2.1460      0.00000
    256       2.1488      0.00000
    257       2.1555      0.00000
    258       2.1638      0.00000
    259       2.1703      0.00000
    260       2.1781      0.00000
    261       2.1834      0.00000
    262       2.1858      0.00000
    263       2.1962      0.00000
    264       2.2136      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -20.7214      2.00000
      2     -20.7182      2.00000
      3     -20.7167      2.00000
      4     -20.7113      2.00000
      5     -20.7051      2.00000
      6     -20.6987      2.00000
      7     -20.6913      2.00000
      8     -20.6830      2.00000
      9     -20.6794      2.00000
     10     -20.6764      2.00000
     11     -20.6753      2.00000
     12     -20.6744      2.00000
     13     -20.6707      2.00000
     14     -20.6655      2.00000
     15     -20.6653      2.00000
     16     -20.6600      2.00000
     17     -20.6566      2.00000
     18     -20.6537      2.00000
     19     -20.6479      2.00000
     20     -20.6467      2.00000
     21     -20.6396      2.00000
     22     -20.6394      2.00000
     23     -20.6319      2.00000
     24     -20.6318      2.00000
     25     -20.6247      2.00000
     26     -20.6244      2.00000
     27     -20.6187      2.00000
     28     -20.6170      2.00000
     29     -20.6137      2.00000
     30     -20.6104      2.00000
     31     -20.6100      2.00000
     32     -20.6048      2.00000
     33     -20.6036      2.00000
     34     -20.6035      2.00000
     35     -20.5977      2.00000
     36     -20.5927      2.00000
     37     -20.5886      2.00000
     38     -20.5861      2.00000
     39     -20.5809      2.00000
     40     -20.5800      2.00000
     41     -12.0725      2.00000
     42     -12.0697      2.00000
     43     -12.0686      2.00000
     44     -12.0673      2.00000
     45     -12.0645      2.00000
     46     -12.0644      2.00000
     47     -12.0634      2.00000
     48     -12.0599      2.00000
     49     -12.0590      2.00000
     50     -12.0556      2.00000
     51     -12.0542      2.00000
     52     -12.0507      2.00000
     53     -12.0497      2.00000
     54     -12.0457      2.00000
     55     -12.0444      2.00000
     56     -12.0409      2.00000
     57     -12.0391      2.00000
     58     -12.0365      2.00000
     59     -12.0340      2.00000
     60     -12.0323      2.00000
     61     -12.0292      2.00000
     62     -12.0284      2.00000
     63     -12.0250      2.00000
     64     -12.0246      2.00000
     65     -12.0214      2.00000
     66     -12.0208      2.00000
     67     -12.0185      2.00000
     68     -12.0170      2.00000
     69     -12.0162      2.00000
     70     -12.0144      2.00000
     71     -12.0136      2.00000
     72     -12.0134      2.00000
     73     -12.0117      2.00000
     74     -12.0115      2.00000
     75     -12.0098      2.00000
     76     -12.0083      2.00000
     77     -12.0083      2.00000
     78     -12.0075      2.00000
     79     -12.0027      2.00000
     80     -12.0019      2.00000
     81      -7.5223      2.00000
     82      -7.5147      2.00000
     83      -7.5064      2.00000
     84      -7.4922      2.00000
     85      -7.4794      2.00000
     86      -7.4756      2.00000
     87      -7.4712      2.00000
     88      -7.4617      2.00000
     89      -7.4579      2.00000
     90      -7.4456      2.00000
     91      -7.4397      2.00000
     92      -7.4389      2.00000
     93      -7.4337      2.00000
     94      -7.4294      2.00000
     95      -7.4266      2.00000
     96      -7.4245      2.00000
     97      -7.4226      2.00000
     98      -7.4204      2.00000
     99      -7.4166      2.00000
    100      -7.4117      2.00000
    101      -7.4079      2.00000
    102      -7.4079      2.00000
    103      -7.4056      2.00000
    104      -7.4037      2.00000
    105      -7.3983      2.00000
    106      -7.3931      2.00000
    107      -7.3930      2.00000
    108      -7.3896      2.00000
    109      -7.3862      2.00000
    110      -7.3848      2.00000
    111      -7.3836      2.00000
    112      -7.3763      2.00000
    113      -7.3622      2.00000
    114      -7.3594      2.00000
    115      -7.3465      2.00000
    116      -7.3394      2.00000
    117      -7.3288      2.00000
    118      -7.3216      2.00000
    119      -7.3125      2.00000
    120      -7.3090      2.00000
    121      -7.2446      2.00000
    122      -7.1993      2.00000
    123      -7.1442      2.00000
    124      -7.1298      2.00000
    125      -7.0977      2.00000
    126      -7.0795      2.00000
    127      -7.0532      2.00000
    128      -7.0088      2.00000
    129      -6.9957      2.00000
    130      -6.9335      2.00000
    131      -6.9313      2.00000
    132      -6.8624      2.00000
    133      -6.8548      2.00000
    134      -6.8175      2.00000
    135      -6.8127      2.00000
    136      -6.8090      2.00000
    137      -6.8002      2.00000
    138      -6.7938      2.00000
    139      -6.7879      2.00000
    140      -6.7774      2.00000
    141      -6.7743      2.00000
    142      -6.7633      2.00000
    143      -6.7440      2.00000
    144      -6.7240      2.00000
    145      -6.7081      2.00000
    146      -6.7045      2.00000
    147      -6.6938      2.00000
    148      -6.6855      2.00000
    149      -6.6653      2.00000
    150      -6.6459      2.00000
    151      -6.6404      2.00000
    152      -6.6264      2.00000
    153      -6.6157      2.00000
    154      -6.6113      2.00000
    155      -6.5959      2.00000
    156      -6.5769      2.00000
    157      -6.5613      2.00000
    158      -6.5503      2.00000
    159      -6.5480      2.00000
    160      -6.5451      2.00000
    161      -6.5435      2.00000
    162      -6.5034      2.00000
    163      -6.4920      2.00000
    164      -6.4847      2.00000
    165      -6.4822      2.00000
    166      -6.4696      2.00000
    167      -6.4610      2.00000
    168      -6.4537      2.00000
    169      -6.4450      2.00000
    170      -6.4381      2.00000
    171      -6.4316      2.00000
    172      -6.4207      2.00000
    173      -6.4182      2.00000
    174      -6.4059      2.00000
    175      -6.3919      2.00000
    176      -6.3838      2.00000
    177      -6.3768      2.00000
    178      -6.3657      2.00000
    179      -6.3609      2.00000
    180      -6.3532      2.00000
    181      -6.3420      2.00000
    182      -6.3321      2.00000
    183      -6.3246      2.00000
    184      -6.3222      2.00000
    185      -6.3178      2.00000
    186      -6.3103      2.00000
    187      -6.3081      2.00000
    188      -6.3068      2.00000
    189      -6.2702      2.00000
    190      -6.2594      2.00000
    191      -6.2243      2.00000
    192      -6.2190      2.00000
    193      -6.1866      2.00000
    194      -6.1862      2.00000
    195      -6.1612      2.00000
    196      -6.1575      2.00000
    197      -6.1407      2.00000
    198      -6.1341      2.00000
    199      -6.1308      2.00000
    200      -6.1223      2.00000
    201       1.0057      0.00000
    202       1.0182      0.00000
    203       1.0350      0.00000
    204       1.0616      0.00000
    205       1.0948      0.00000
    206       1.1342      0.00000
    207       1.1378      0.00000
    208       1.1414      0.00000
    209       1.1439      0.00000
    210       1.1498      0.00000
    211       1.1555      0.00000
    212       1.1611      0.00000
    213       1.1669      0.00000
    214       1.1718      0.00000
    215       1.1751      0.00000
    216       1.1803      0.00000
    217       1.1814      0.00000
    218       1.1937      0.00000
    219       1.2113      0.00000
    220       1.2323      0.00000
    221       1.2329      0.00000
    222       1.2578      0.00000
    223       1.2844      0.00000
    224       1.2894      0.00000
    225       1.3112      0.00000
    226       1.3360      0.00000
    227       1.3501      0.00000
    228       1.3590      0.00000
    229       1.3722      0.00000
    230       1.4123      0.00000
    231       1.4275      0.00000
    232       1.4330      0.00000
    233       1.4702      0.00000
    234       1.4737      0.00000
    235       1.4939      0.00000
    236       1.5246      0.00000
    237       1.5323      0.00000
    238       1.5641      0.00000
    239       1.5868      0.00000
    240       1.6093      0.00000
    241       1.6366      0.00000
    242       1.6581      0.00000
    243       1.6809      0.00000
    244       1.7087      0.00000
    245       1.7187      0.00000
    246       1.7491      0.00000
    247       1.7588      0.00000
    248       1.7670      0.00000
    249       1.7779      0.00000
    250       1.7834      0.00000
    251       1.7857      0.00000
    252       1.7947      0.00000
    253       1.8042      0.00000
    254       1.8067      0.00000
    255       1.8188      0.00000
    256       1.8375      0.00000
    257       1.8518      0.00000
    258       1.8598      0.00000
    259       1.8860      0.00000
    260       1.8968      0.00000
    261       1.9162      0.00000
    262       1.9477      0.00000
    263       1.9496      0.00000
    264       1.9913      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.6737      2.00000
      2     -20.6711      2.00000
      3     -20.6705      2.00000
      4     -20.6668      2.00000
      5     -20.6626      2.00000
      6     -20.6588      2.00000
      7     -20.6541      2.00000
      8     -20.6488      2.00000
      9     -20.6434      2.00000
     10     -20.6378      2.00000
     11     -20.6323      2.00000
     12     -20.6269      2.00000
     13     -20.6218      2.00000
     14     -20.6171      2.00000
     15     -20.6129      2.00000
     16     -20.6095      2.00000
     17     -20.6067      2.00000
     18     -20.6052      2.00000
     19     -20.6030      2.00000
     20     -20.6016      2.00000
     21     -20.6016      2.00000
     22     -20.6007      2.00000
     23     -20.6004      2.00000
     24     -20.6003      2.00000
     25     -20.5984      2.00000
     26     -20.5983      2.00000
     27     -20.5981      2.00000
     28     -20.5967      2.00000
     29     -20.5959      2.00000
     30     -20.5956      2.00000
     31     -20.5948      2.00000
     32     -20.5944      2.00000
     33     -20.5932      2.00000
     34     -20.5931      2.00000
     35     -20.5912      2.00000
     36     -20.5912      2.00000
     37     -20.5885      2.00000
     38     -20.5885      2.00000
     39     -20.5862      2.00000
     40     -20.5862      2.00000
     41     -12.4043      2.00000
     42     -12.4024      2.00000
     43     -12.4024      2.00000
     44     -12.4020      2.00000
     45     -12.4011      2.00000
     46     -12.4003      2.00000
     47     -12.4003      2.00000
     48     -12.3991      2.00000
     49     -12.3989      2.00000
     50     -12.3979      2.00000
     51     -12.3969      2.00000
     52     -12.3964      2.00000
     53     -12.3960      2.00000
     54     -12.3950      2.00000
     55     -12.3927      2.00000
     56     -12.3921      2.00000
     57     -12.3889      2.00000
     58     -12.3887      2.00000
     59     -12.3844      2.00000
     60     -12.3843      2.00000
     61     -12.3794      2.00000
     62     -12.3789      2.00000
     63     -12.3736      2.00000
     64     -12.3730      2.00000
     65     -12.3675      2.00000
     66     -12.3667      2.00000
     67     -12.3610      2.00000
     68     -12.3603      2.00000
     69     -12.3546      2.00000
     70     -12.3539      2.00000
     71     -12.3484      2.00000
     72     -12.3478      2.00000
     73     -12.3428      2.00000
     74     -12.3424      2.00000
     75     -12.3387      2.00000
     76     -12.3384      2.00000
     77     -12.3327      2.00000
     78     -12.3326      2.00000
     79     -12.3312      2.00000
     80     -12.3312      2.00000
     81      -7.0111      2.00000
     82      -7.0096      2.00000
     83      -7.0039      2.00000
     84      -6.9985      2.00000
     85      -6.9962      2.00000
     86      -6.9844      2.00000
     87      -6.9823      2.00000
     88      -6.9655      2.00000
     89      -6.9629      2.00000
     90      -6.9467      2.00000
     91      -6.9377      2.00000
     92      -6.9259      2.00000
     93      -6.9103      2.00000
     94      -6.9042      2.00000
     95      -6.8830      2.00000
     96      -6.8815      2.00000
     97      -6.8640      2.00000
     98      -6.8524      2.00000
     99      -6.8491      2.00000
    100      -6.8393      2.00000
    101      -6.8338      2.00000
    102      -6.8303      2.00000
    103      -6.8269      2.00000
    104      -6.8238      2.00000
    105      -6.8233      2.00000
    106      -6.8181      2.00000
    107      -6.8159      2.00000
    108      -6.8124      2.00000
    109      -6.8119      2.00000
    110      -6.7961      2.00000
    111      -6.7694      2.00000
    112      -6.7438      2.00000
    113      -6.7281      2.00000
    114      -6.7279      2.00000
    115      -6.7193      2.00000
    116      -6.7193      2.00000
    117      -6.7181      2.00000
    118      -6.7093      2.00000
    119      -6.7064      2.00000
    120      -6.6958      2.00000
    121      -6.6944      2.00000
    122      -6.6901      2.00000
    123      -6.6791      2.00000
    124      -6.6735      2.00000
    125      -6.6734      2.00000
    126      -6.6649      2.00000
    127      -6.6597      2.00000
    128      -6.6527      2.00000
    129      -6.6522      2.00000
    130      -6.6513      2.00000
    131      -6.6510      2.00000
    132      -6.6487      2.00000
    133      -6.6354      2.00000
    134      -6.6339      2.00000
    135      -6.6210      2.00000
    136      -6.6161      2.00000
    137      -6.6056      2.00000
    138      -6.6055      2.00000
    139      -6.5949      2.00000
    140      -6.5930      2.00000
    141      -6.5924      2.00000
    142      -6.5881      2.00000
    143      -6.5797      2.00000
    144      -6.5712      2.00000
    145      -6.5578      2.00000
    146      -6.5409      2.00000
    147      -6.5266      2.00000
    148      -6.5241      2.00000
    149      -6.5214      2.00000
    150      -6.5202      2.00000
    151      -6.5098      2.00000
    152      -6.5008      2.00000
    153      -6.5007      2.00000
    154      -6.4964      2.00000
    155      -6.4957      2.00000
    156      -6.4947      2.00000
    157      -6.4918      2.00000
    158      -6.4819      2.00000
    159      -6.4788      2.00000
    160      -6.4780      2.00000
    161      -6.4774      2.00000
    162      -6.4695      2.00000
    163      -6.4610      2.00000
    164      -6.4595      2.00000
    165      -6.4566      2.00000
    166      -6.4510      2.00000
    167      -6.4464      2.00000
    168      -6.4383      2.00000
    169      -6.4358      2.00000
    170      -6.4314      2.00000
    171      -6.4307      2.00000
    172      -6.4191      2.00000
    173      -6.4170      2.00000
    174      -6.4162      2.00000
    175      -6.4128      2.00000
    176      -6.4034      2.00000
    177      -6.4020      2.00000
    178      -6.4018      2.00000
    179      -6.3992      2.00000
    180      -6.3991      2.00000
    181      -6.3954      2.00000
    182      -6.3915      2.00000
    183      -6.3889      2.00000
    184      -6.3885      2.00000
    185      -6.3881      2.00000
    186      -6.3879      2.00000
    187      -6.3857      2.00000
    188      -6.3843      2.00000
    189      -6.3815      2.00000
    190      -6.3813      2.00000
    191      -6.3799      2.00000
    192      -6.3644      2.00000
    193      -6.3475      2.00000
    194      -6.3312      2.00000
    195      -6.3163      2.00000
    196      -6.3033      2.00000
    197      -6.2926      2.00000
    198      -6.2847      2.00000
    199      -6.2762      2.00000
    200      -6.2734      2.00000
    201       0.8105      0.00000
    202       0.8106      0.00000
    203       0.8122      0.00000
    204       0.8148      0.00000
    205       0.8170      0.00000
    206       0.8185      0.00000
    207       0.8209      0.00000
    208       0.8267      0.00000
    209       0.8356      0.00000
    210       0.8362      0.00000
    211       0.8529      0.00000
    212       0.8599      0.00000
    213       0.8739      0.00000
    214       0.8954      0.00000
    215       0.8988      0.00000
    216       0.9280      0.00000
    217       0.9432      0.00000
    218       0.9610      0.00000
    219       0.9965      0.00000
    220       1.0036      0.00000
    221       1.0231      0.00000
    222       1.0283      0.00000
    223       1.0341      0.00000
    224       1.0397      0.00000
    225       1.0515      0.00000
    226       1.0737      0.00000
    227       1.0761      0.00000
    228       1.0761      0.00000
    229       1.0957      0.00000
    230       1.0997      0.00000
    231       1.1008      0.00000
    232       1.1293      0.00000
    233       1.1378      0.00000
    234       1.1414      0.00000
    235       1.1551      0.00000
    236       1.1593      0.00000
    237       1.1774      0.00000
    238       1.1867      0.00000
    239       1.1900      0.00000
    240       1.1909      0.00000
    241       1.2397      0.00000
    242       1.2431      0.00000
    243       1.2507      0.00000
    244       1.2942      0.00000
    245       1.2970      0.00000
    246       1.3467      0.00000
    247       1.3467      0.00000
    248       1.3504      0.00000
    249       1.3917      0.00000
    250       1.4030      0.00000
    251       1.4292      0.00000
    252       1.4422      0.00000
    253       1.4500      0.00000
    254       1.4520      0.00000
    255       1.4574      0.00000
    256       1.4584      0.00000
    257       1.4594      0.00000
    258       1.4598      0.00000
    259       1.4648      0.00000
    260       1.4703      0.00000
    261       1.4798      0.00000
    262       1.4918      0.00000
    263       1.5076      0.00000
    264       1.5207      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -20.6672      2.00000
      2     -20.6647      2.00000
      3     -20.6642      2.00000
      4     -20.6607      2.00000
      5     -20.6567      2.00000
      6     -20.6531      2.00000
      7     -20.6487      2.00000
      8     -20.6438      2.00000
      9     -20.6387      2.00000
     10     -20.6335      2.00000
     11     -20.6284      2.00000
     12     -20.6233      2.00000
     13     -20.6186      2.00000
     14     -20.6142      2.00000
     15     -20.6111      2.00000
     16     -20.6102      2.00000
     17     -20.6094      2.00000
     18     -20.6094      2.00000
     19     -20.6077      2.00000
     20     -20.6072      2.00000
     21     -20.6055      2.00000
     22     -20.6049      2.00000
     23     -20.6045      2.00000
     24     -20.6040      2.00000
     25     -20.6032      2.00000
     26     -20.6022      2.00000
     27     -20.6006      2.00000
     28     -20.5992      2.00000
     29     -20.5989      2.00000
     30     -20.5985      2.00000
     31     -20.5976      2.00000
     32     -20.5962      2.00000
     33     -20.5947      2.00000
     34     -20.5937      2.00000
     35     -20.5917      2.00000
     36     -20.5914      2.00000
     37     -20.5884      2.00000
     38     -20.5883      2.00000
     39     -20.5876      2.00000
     40     -20.5876      2.00000
     41     -12.4152      2.00000
     42     -12.4135      2.00000
     43     -12.4125      2.00000
     44     -12.4117      2.00000
     45     -12.4109      2.00000
     46     -12.4101      2.00000
     47     -12.4081      2.00000
     48     -12.4066      2.00000
     49     -12.4042      2.00000
     50     -12.4028      2.00000
     51     -12.4009      2.00000
     52     -12.3995      2.00000
     53     -12.3970      2.00000
     54     -12.3959      2.00000
     55     -12.3930      2.00000
     56     -12.3922      2.00000
     57     -12.3891      2.00000
     58     -12.3886      2.00000
     59     -12.3851      2.00000
     60     -12.3849      2.00000
     61     -12.3809      2.00000
     62     -12.3808      2.00000
     63     -12.3764      2.00000
     64     -12.3761      2.00000
     65     -12.3715      2.00000
     66     -12.3711      2.00000
     67     -12.3662      2.00000
     68     -12.3658      2.00000
     69     -12.3608      2.00000
     70     -12.3605      2.00000
     71     -12.3556      2.00000
     72     -12.3554      2.00000
     73     -12.3508      2.00000
     74     -12.3508      2.00000
     75     -12.3475      2.00000
     76     -12.3474      2.00000
     77     -12.3421      2.00000
     78     -12.3418      2.00000
     79     -12.3410      2.00000
     80     -12.3406      2.00000
     81      -6.9804      2.00000
     82      -6.9714      2.00000
     83      -6.9657      2.00000
     84      -6.9608      2.00000
     85      -6.9600      2.00000
     86      -6.9548      2.00000
     87      -6.9447      2.00000
     88      -6.9442      2.00000
     89      -6.9331      2.00000
     90      -6.9251      2.00000
     91      -6.9213      2.00000
     92      -6.9100      2.00000
     93      -6.9047      2.00000
     94      -6.9016      2.00000
     95      -6.8981      2.00000
     96      -6.8965      2.00000
     97      -6.8946      2.00000
     98      -6.8882      2.00000
     99      -6.8834      2.00000
    100      -6.8778      2.00000
    101      -6.8645      2.00000
    102      -6.8620      2.00000
    103      -6.8490      2.00000
    104      -6.8407      2.00000
    105      -6.8317      2.00000
    106      -6.8194      2.00000
    107      -6.8133      2.00000
    108      -6.7981      2.00000
    109      -6.7949      2.00000
    110      -6.7768      2.00000
    111      -6.7753      2.00000
    112      -6.7567      2.00000
    113      -6.7555      2.00000
    114      -6.7391      2.00000
    115      -6.7345      2.00000
    116      -6.7239      2.00000
    117      -6.7140      2.00000
    118      -6.7124      2.00000
    119      -6.7003      2.00000
    120      -6.6949      2.00000
    121      -6.6864      2.00000
    122      -6.6776      2.00000
    123      -6.6702      2.00000
    124      -6.6619      2.00000
    125      -6.6560      2.00000
    126      -6.6537      2.00000
    127      -6.6513      2.00000
    128      -6.6478      2.00000
    129      -6.6450      2.00000
    130      -6.6349      2.00000
    131      -6.6302      2.00000
    132      -6.6251      2.00000
    133      -6.6206      2.00000
    134      -6.6175      2.00000
    135      -6.6094      2.00000
    136      -6.6069      2.00000
    137      -6.6000      2.00000
    138      -6.5955      2.00000
    139      -6.5837      2.00000
    140      -6.5800      2.00000
    141      -6.5744      2.00000
    142      -6.5660      2.00000
    143      -6.5621      2.00000
    144      -6.5524      2.00000
    145      -6.5459      2.00000
    146      -6.5397      2.00000
    147      -6.5291      2.00000
    148      -6.5159      2.00000
    149      -6.5072      2.00000
    150      -6.5060      2.00000
    151      -6.5032      2.00000
    152      -6.4977      2.00000
    153      -6.4970      2.00000
    154      -6.4884      2.00000
    155      -6.4868      2.00000
    156      -6.4805      2.00000
    157      -6.4738      2.00000
    158      -6.4616      2.00000
    159      -6.4612      2.00000
    160      -6.4544      2.00000
    161      -6.4482      2.00000
    162      -6.4451      2.00000
    163      -6.4448      2.00000
    164      -6.4420      2.00000
    165      -6.4406      2.00000
    166      -6.4339      2.00000
    167      -6.4316      2.00000
    168      -6.4297      2.00000
    169      -6.4277      2.00000
    170      -6.4241      2.00000
    171      -6.4181      2.00000
    172      -6.4177      2.00000
    173      -6.4121      2.00000
    174      -6.4121      2.00000
    175      -6.4091      2.00000
    176      -6.4060      2.00000
    177      -6.4026      2.00000
    178      -6.3995      2.00000
    179      -6.3898      2.00000
    180      -6.3851      2.00000
    181      -6.3849      2.00000
    182      -6.3765      2.00000
    183      -6.3699      2.00000
    184      -6.3679      2.00000
    185      -6.3613      2.00000
    186      -6.3564      2.00000
    187      -6.3522      2.00000
    188      -6.3478      2.00000
    189      -6.3448      2.00000
    190      -6.3429      2.00000
    191      -6.3368      2.00000
    192      -6.3317      2.00000
    193      -6.3294      2.00000
    194      -6.3219      2.00000
    195      -6.3154      2.00000
    196      -6.3098      2.00000
    197      -6.3038      2.00000
    198      -6.2977      2.00000
    199      -6.2900      2.00000
    200      -6.2873      2.00000
    201       0.6895      0.00000
    202       0.6985      0.00000
    203       0.7069      0.00000
    204       0.7082      0.00000
    205       0.7205      0.00000
    206       0.7312      0.00000
    207       0.7408      0.00000
    208       0.7661      0.00000
    209       0.7664      0.00000
    210       0.7959      0.00000
    211       0.8065      0.00000
    212       0.8302      0.00000
    213       0.8484      0.00000
    214       0.8674      0.00000
    215       0.8876      0.00000
    216       0.8890      0.00000
    217       0.8989      0.00000
    218       0.9089      0.00000
    219       0.9170      0.00000
    220       0.9224      0.00000
    221       0.9299      0.00000
    222       0.9351      0.00000
    223       0.9389      0.00000
    224       0.9539      0.00000
    225       0.9578      0.00000
    226       0.9654      0.00000
    227       1.0010      0.00000
    228       1.0038      0.00000
    229       1.0396      0.00000
    230       1.0598      0.00000
    231       1.0700      0.00000
    232       1.1001      0.00000
    233       1.1285      0.00000
    234       1.1294      0.00000
    235       1.1406      0.00000
    236       1.1444      0.00000
    237       1.1532      0.00000
    238       1.1585      0.00000
    239       1.1674      0.00000
    240       1.2033      0.00000
    241       1.2050      0.00000
    242       1.2471      0.00000
    243       1.2809      0.00000
    244       1.2817      0.00000
    245       1.2882      0.00000
    246       1.3171      0.00000
    247       1.3284      0.00000
    248       1.3318      0.00000
    249       1.3367      0.00000
    250       1.3435      0.00000
    251       1.3538      0.00000
    252       1.3565      0.00000
    253       1.3611      0.00000
    254       1.3649      0.00000
    255       1.3735      0.00000
    256       1.3745      0.00000
    257       1.3878      0.00000
    258       1.4001      0.00000
    259       1.4002      0.00000
    260       1.4135      0.00000
    261       1.4171      0.00000
    262       1.4350      0.00000
    263       1.4457      0.00000
    264       1.4647      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.6503      2.00000
      2     -20.6479      2.00000
      3     -20.6477      2.00000
      4     -20.6446      2.00000
      5     -20.6412      2.00000
      6     -20.6384      2.00000
      7     -20.6349      2.00000
      8     -20.6309      2.00000
      9     -20.6292      2.00000
     10     -20.6271      2.00000
     11     -20.6270      2.00000
     12     -20.6267      2.00000
     13     -20.6247      2.00000
     14     -20.6225      2.00000
     15     -20.6219      2.00000
     16     -20.6203      2.00000
     17     -20.6183      2.00000
     18     -20.6180      2.00000
     19     -20.6151      2.00000
     20     -20.6142      2.00000
     21     -20.6123      2.00000
     22     -20.6104      2.00000
     23     -20.6094      2.00000
     24     -20.6068      2.00000
     25     -20.6065      2.00000
     26     -20.6036      2.00000
     27     -20.6036      2.00000
     28     -20.6013      2.00000
     29     -20.6010      2.00000
     30     -20.5991      2.00000
     31     -20.5986      2.00000
     32     -20.5984      2.00000
     33     -20.5961      2.00000
     34     -20.5948      2.00000
     35     -20.5944      2.00000
     36     -20.5941      2.00000
     37     -20.5931      2.00000
     38     -20.5930      2.00000
     39     -20.5898      2.00000
     40     -20.5896      2.00000
     41     -12.4281      2.00000
     42     -12.4274      2.00000
     43     -12.4250      2.00000
     44     -12.4243      2.00000
     45     -12.4235      2.00000
     46     -12.4228      2.00000
     47     -12.4187      2.00000
     48     -12.4181      2.00000
     49     -12.4134      2.00000
     50     -12.4128      2.00000
     51     -12.4082      2.00000
     52     -12.4077      2.00000
     53     -12.4024      2.00000
     54     -12.4019      2.00000
     55     -12.3965      2.00000
     56     -12.3961      2.00000
     57     -12.3910      2.00000
     58     -12.3907      2.00000
     59     -12.3859      2.00000
     60     -12.3858      2.00000
     61     -12.3815      2.00000
     62     -12.3815      2.00000
     63     -12.3780      2.00000
     64     -12.3779      2.00000
     65     -12.3750      2.00000
     66     -12.3748      2.00000
     67     -12.3725      2.00000
     68     -12.3723      2.00000
     69     -12.3701      2.00000
     70     -12.3700      2.00000
     71     -12.3680      2.00000
     72     -12.3679      2.00000
     73     -12.3657      2.00000
     74     -12.3654      2.00000
     75     -12.3644      2.00000
     76     -12.3640      2.00000
     77     -12.3603      2.00000
     78     -12.3600      2.00000
     79     -12.3598      2.00000
     80     -12.3593      2.00000
     81      -6.9110      2.00000
     82      -6.9073      2.00000
     83      -6.9063      2.00000
     84      -6.9029      2.00000
     85      -6.9023      2.00000
     86      -6.8986      2.00000
     87      -6.8982      2.00000
     88      -6.8973      2.00000
     89      -6.8968      2.00000
     90      -6.8953      2.00000
     91      -6.8925      2.00000
     92      -6.8912      2.00000
     93      -6.8897      2.00000
     94      -6.8893      2.00000
     95      -6.8837      2.00000
     96      -6.8820      2.00000
     97      -6.8796      2.00000
     98      -6.8741      2.00000
     99      -6.8733      2.00000
    100      -6.8689      2.00000
    101      -6.8640      2.00000
    102      -6.8628      2.00000
    103      -6.8584      2.00000
    104      -6.8548      2.00000
    105      -6.8500      2.00000
    106      -6.8480      2.00000
    107      -6.8460      2.00000
    108      -6.8432      2.00000
    109      -6.8360      2.00000
    110      -6.8321      2.00000
    111      -6.8212      2.00000
    112      -6.8151      2.00000
    113      -6.8058      2.00000
    114      -6.7903      2.00000
    115      -6.7756      2.00000
    116      -6.7693      2.00000
    117      -6.7623      2.00000
    118      -6.7489      2.00000
    119      -6.7489      2.00000
    120      -6.7422      2.00000
    121      -6.7276      2.00000
    122      -6.7231      2.00000
    123      -6.7225      2.00000
    124      -6.7107      2.00000
    125      -6.6922      2.00000
    126      -6.6889      2.00000
    127      -6.6628      2.00000
    128      -6.6601      2.00000
    129      -6.6314      2.00000
    130      -6.6283      2.00000
    131      -6.5995      2.00000
    132      -6.5972      2.00000
    133      -6.5756      2.00000
    134      -6.5625      2.00000
    135      -6.5568      2.00000
    136      -6.5400      2.00000
    137      -6.5294      2.00000
    138      -6.5222      2.00000
    139      -6.5027      2.00000
    140      -6.5001      2.00000
    141      -6.4913      2.00000
    142      -6.4857      2.00000
    143      -6.4818      2.00000
    144      -6.4795      2.00000
    145      -6.4762      2.00000
    146      -6.4703      2.00000
    147      -6.4626      2.00000
    148      -6.4580      2.00000
    149      -6.4569      2.00000
    150      -6.4548      2.00000
    151      -6.4511      2.00000
    152      -6.4472      2.00000
    153      -6.4445      2.00000
    154      -6.4436      2.00000
    155      -6.4406      2.00000
    156      -6.4347      2.00000
    157      -6.4325      2.00000
    158      -6.4316      2.00000
    159      -6.4310      2.00000
    160      -6.4248      2.00000
    161      -6.4212      2.00000
    162      -6.4208      2.00000
    163      -6.4207      2.00000
    164      -6.4174      2.00000
    165      -6.4164      2.00000
    166      -6.4132      2.00000
    167      -6.4115      2.00000
    168      -6.4106      2.00000
    169      -6.4077      2.00000
    170      -6.4027      2.00000
    171      -6.4025      2.00000
    172      -6.3963      2.00000
    173      -6.3949      2.00000
    174      -6.3918      2.00000
    175      -6.3899      2.00000
    176      -6.3880      2.00000
    177      -6.3865      2.00000
    178      -6.3817      2.00000
    179      -6.3768      2.00000
    180      -6.3746      2.00000
    181      -6.3724      2.00000
    182      -6.3712      2.00000
    183      -6.3649      2.00000
    184      -6.3618      2.00000
    185      -6.3568      2.00000
    186      -6.3540      2.00000
    187      -6.3500      2.00000
    188      -6.3470      2.00000
    189      -6.3418      2.00000
    190      -6.3398      2.00000
    191      -6.3381      2.00000
    192      -6.3324      2.00000
    193      -6.3254      2.00000
    194      -6.3229      2.00000
    195      -6.3192      2.00000
    196      -6.3157      2.00000
    197      -6.3138      2.00000
    198      -6.3098      2.00000
    199      -6.3049      2.00000
    200      -6.3024      2.00000
    201       0.5396      0.00000
    202       0.5578      0.00000
    203       0.5600      0.00000
    204       0.5814      0.00000
    205       0.5836      0.00000
    206       0.6125      0.00000
    207       0.6213      0.00000
    208       0.6576      0.00000
    209       0.6659      0.00000
    210       0.7116      0.00000
    211       0.7154      0.00000
    212       0.7670      0.00000
    213       0.7722      0.00000
    214       0.7737      0.00000
    215       0.7878      0.00000
    216       0.8101      0.00000
    217       0.8214      0.00000
    218       0.8334      0.00000
    219       0.8376      0.00000
    220       0.8430      0.00000
    221       0.8523      0.00000
    222       0.8698      0.00000
    223       0.8733      0.00000
    224       0.8809      0.00000
    225       0.9012      0.00000
    226       0.9116      0.00000
    227       0.9117      0.00000
    228       0.9201      0.00000
    229       0.9390      0.00000
    230       0.9466      0.00000
    231       0.9562      0.00000
    232       0.9680      0.00000
    233       0.9930      0.00000
    234       0.9937      0.00000
    235       1.0140      0.00000
    236       1.0241      0.00000
    237       1.0506      0.00000
    238       1.0894      0.00000
    239       1.1087      0.00000
    240       1.1139      0.00000
    241       1.1149      0.00000
    242       1.1178      0.00000
    243       1.1343      0.00000
    244       1.1387      0.00000
    245       1.1449      0.00000
    246       1.1481      0.00000
    247       1.1553      0.00000
    248       1.1705      0.00000
    249       1.1764      0.00000
    250       1.1897      0.00000
    251       1.2055      0.00000
    252       1.2094      0.00000
    253       1.2203      0.00000
    254       1.2394      0.00000
    255       1.2511      0.00000
    256       1.2660      0.00000
    257       1.2977      0.00000
    258       1.3000      0.00000
    259       1.3398      0.00000
    260       1.3451      0.00000
    261       1.3829      0.00000
    262       1.3905      0.00000
    263       1.4304      0.00000
    264       1.4419      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
 10.207  13.573  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.573  18.048  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.320   0.000   0.000   8.451  -0.000  -0.000
 -0.005  -0.006   0.000  -4.350   0.000  -0.000   8.496  -0.000
 -0.000  -0.000   0.000   0.000  -4.320  -0.000  -0.000   8.451
  0.000   0.000   8.451  -0.000  -0.000 -18.665   0.000   0.000
  0.019   0.025  -0.000   8.496  -0.000   0.000 -18.730   0.000
 -0.000  -0.000  -0.000  -0.000   8.451   0.000   0.000 -18.664
 total augmentation occupancy for first ion, spin component:           1
  8.573  -3.831  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.831   1.837   0.001   0.764   0.001  -0.000   0.136  -0.000
 -0.001   0.001   1.176  -0.000   0.001   0.073  -0.000   0.000
 -1.188   0.764  -0.000   2.363  -0.000  -0.000   0.247  -0.000
 -0.001   0.001   0.001  -0.000   1.178   0.000  -0.000   0.073
 -0.000  -0.000   0.073  -0.000   0.000   0.004  -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   0.004


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


    CHARGE:  cpu time      8.3769: real time      8.4509
    FORLOC:  cpu time      0.7465: real time      0.7511
    FORNL :  cpu time     64.2364: real time     64.8789
    STRESS:  cpu time    322.8983: real time    326.4386
    FORCOR:  cpu time      1.7999: real time      1.8129
    FORHAR:  cpu time      1.0640: real time      1.0713
    MIXING:  cpu time      0.1883: real time      0.1896
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -8.08027

 E6    (eV) :    -6.0459
 E8    (eV) :    -2.0344
 % E8        : 25.18
    FORVDW:  cpu time      1.3775: real time      1.3879

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   265.70692   265.70692   265.70692
  Ewald  ************113791.69945727642.38929************     0.00000     0.00000
  Hartree************121786.28266726367.40549************     0.00000    -0.00000
  E(xc)   -1567.45686 -1566.54215 -1507.84807    -0.09006     0.00000    -0.00000
  Local  242414.92891************************************    -0.00000     0.00000
  n-local  -557.53083  -557.68955  -771.77672     0.05310     0.73952    -0.63424
  augment    23.90166    23.98714    21.35243    -0.01023    -0.00001     0.00001
  Kinetic  7003.07915  7001.78937  5780.25392    -0.19455    -4.02158     3.50225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.07667    -9.94903    -8.98108     0.19897     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06722     0.17685     0.00790     0.02338     0.00000     0.00000
  in kB       0.04017     0.10569     0.00472     0.01397     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2680.97
      direct lattice vectors                 reciprocal lattice vectors
   132.737108970  0.000000000  0.000000000     0.007533688  0.006364857  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   132.737108970  6.226931364  4.246223031     0.009862447  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E+04 0.132E+04 -.135E+03   -.157E+04 -.132E+04 0.141E+03   -.224E-01 -.231E-01 -.680E+01   -.354E-02 -.307E-02 -.412E-02
   -.412E+03 -.348E+03 -.133E+03   0.412E+03 0.348E+03 0.140E+03   -.222E-03 -.170E-03 -.686E+01   0.421E-02 0.355E-02 -.155E-02
   -.825E+02 -.697E+02 -.133E+03   0.825E+02 0.697E+02 0.140E+03   -.573E-04 -.453E-04 -.686E+01   0.101E-02 0.856E-03 0.673E-03
   -.157E+04 -.132E+04 -.135E+03   0.157E+04 0.132E+04 0.141E+03   0.224E-01 0.231E-01 -.680E+01   0.354E-02 0.307E-02 -.412E-02
   -.140E+04 -.118E+04 -.133E+03   0.140E+04 0.118E+04 0.140E+03   0.212E-03 0.274E-03 -.686E+01   -.235E-02 -.197E-02 -.294E-03
   0.742E+03 0.627E+03 -.133E+03   -.742E+03 -.627E+03 0.140E+03   -.768E-04 -.632E-04 -.686E+01   -.218E-03 -.168E-03 -.319E-02
   0.577E+03 0.488E+03 -.133E+03   -.577E+03 -.488E+03 0.140E+03   0.119E-03 0.904E-04 -.686E+01   -.314E-02 -.264E-02 -.306E-02
   -.412E+03 -.348E+03 -.133E+03   0.412E+03 0.348E+03 0.140E+03   -.222E-03 -.170E-03 -.686E+01   0.421E-02 0.355E-02 -.155E-02
   -.247E+03 -.209E+03 -.133E+03   0.247E+03 0.209E+03 0.140E+03   -.176E-03 -.134E-03 -.686E+01   0.300E-02 0.253E-02 -.493E-04
   -.107E+04 -.906E+03 -.133E+03   0.107E+04 0.906E+03 0.140E+03   0.165E-03 0.123E-03 -.686E+01   -.306E-02 -.258E-02 0.520E-02
   0.742E+03 0.627E+03 -.133E+03   -.742E+03 -.627E+03 0.140E+03   -.768E-04 -.632E-04 -.686E+01   -.218E-03 -.168E-03 -.319E-02
   0.577E+03 0.488E+03 -.133E+03   -.577E+03 -.488E+03 0.140E+03   0.119E-03 0.904E-04 -.686E+01   -.314E-02 -.264E-02 -.306E-02
   -.124E+04 -.105E+04 -.133E+03   0.124E+04 0.105E+04 0.140E+03   0.110E-03 0.859E-04 -.686E+01   -.494E-02 -.416E-02 0.505E-02
   -.247E+03 -.209E+03 -.133E+03   0.247E+03 0.209E+03 0.140E+03   -.176E-03 -.134E-03 -.686E+01   0.300E-02 0.253E-02 -.493E-04
   0.412E+03 0.348E+03 -.133E+03   -.412E+03 -.348E+03 0.140E+03   0.222E-03 0.170E-03 -.686E+01   -.421E-02 -.355E-02 -.155E-02
   0.247E+03 0.209E+03 -.133E+03   -.247E+03 -.209E+03 0.140E+03   0.176E-03 0.134E-03 -.686E+01   -.300E-02 -.253E-02 -.493E-04
   -.825E+02 -.697E+02 -.133E+03   0.825E+02 0.697E+02 0.140E+03   -.573E-04 -.453E-04 -.686E+01   0.101E-02 0.856E-03 0.673E-03
   -.140E+04 -.118E+04 -.133E+03   0.140E+04 0.118E+04 0.140E+03   0.212E-03 0.274E-03 -.686E+01   -.235E-02 -.197E-02 -.294E-03
   -.124E+04 -.105E+04 -.133E+03   0.124E+04 0.105E+04 0.140E+03   0.110E-03 0.859E-04 -.686E+01   -.494E-02 -.416E-02 0.505E-02
   0.247E+03 0.209E+03 -.133E+03   -.247E+03 -.209E+03 0.140E+03   0.176E-03 0.134E-03 -.686E+01   -.300E-02 -.253E-02 -.493E-04
   0.825E+02 0.697E+02 -.133E+03   -.825E+02 -.697E+02 0.140E+03   0.573E-04 0.453E-04 -.686E+01   -.101E-02 -.856E-03 0.673E-03
   0.412E+03 0.348E+03 -.133E+03   -.412E+03 -.348E+03 0.140E+03   0.222E-03 0.170E-03 -.686E+01   -.421E-02 -.355E-02 -.155E-02
   0.907E+03 0.767E+03 -.133E+03   -.907E+03 -.767E+03 0.140E+03   -.189E-03 -.139E-03 -.686E+01   0.188E-02 0.160E-02 0.330E-03
   0.825E+02 0.697E+02 -.133E+03   -.825E+02 -.697E+02 0.140E+03   0.573E-04 0.453E-04 -.686E+01   -.101E-02 -.856E-03 0.673E-03
   0.107E+04 0.906E+03 -.133E+03   -.107E+04 -.906E+03 0.140E+03   -.165E-03 -.123E-03 -.686E+01   0.306E-02 0.258E-02 0.520E-02
   0.124E+04 0.105E+04 -.133E+03   -.124E+04 -.105E+04 0.140E+03   -.110E-03 -.859E-04 -.686E+01   0.494E-02 0.416E-02 0.505E-02
   -.107E+04 -.906E+03 -.133E+03   0.107E+04 0.906E+03 0.140E+03   0.165E-03 0.123E-03 -.686E+01   -.306E-02 -.258E-02 0.520E-02
   -.742E+03 -.627E+03 -.133E+03   0.742E+03 0.627E+03 0.140E+03   0.768E-04 0.632E-04 -.686E+01   0.218E-03 0.168E-03 -.319E-02
   -.577E+03 -.488E+03 -.133E+03   0.577E+03 0.488E+03 0.140E+03   -.119E-03 -.904E-04 -.686E+01   0.314E-02 0.264E-02 -.306E-02
   -.907E+03 -.767E+03 -.133E+03   0.907E+03 0.767E+03 0.140E+03   0.189E-03 0.139E-03 -.686E+01   -.188E-02 -.160E-02 0.330E-03
   0.157E+04 0.132E+04 -.135E+03   -.157E+04 -.132E+04 0.141E+03   -.224E-01 -.231E-01 -.680E+01   -.354E-02 -.307E-02 -.412E-02
   -.157E+04 -.132E+04 -.135E+03   0.157E+04 0.132E+04 0.141E+03   0.224E-01 0.231E-01 -.680E+01   0.354E-02 0.307E-02 -.412E-02
   0.124E+04 0.105E+04 -.133E+03   -.124E+04 -.105E+04 0.140E+03   -.110E-03 -.859E-04 -.686E+01   0.494E-02 0.416E-02 0.505E-02
   0.140E+04 0.118E+04 -.133E+03   -.140E+04 -.118E+04 0.140E+03   -.212E-03 -.274E-03 -.686E+01   0.235E-02 0.197E-02 -.294E-03
   -.907E+03 -.767E+03 -.133E+03   0.907E+03 0.767E+03 0.140E+03   0.189E-03 0.139E-03 -.686E+01   -.188E-02 -.160E-02 0.330E-03
   0.140E+04 0.118E+04 -.133E+03   -.140E+04 -.118E+04 0.140E+03   -.212E-03 -.274E-03 -.686E+01   0.235E-02 0.197E-02 -.294E-03
   -.742E+03 -.627E+03 -.133E+03   0.742E+03 0.627E+03 0.140E+03   0.768E-04 0.632E-04 -.686E+01   0.218E-03 0.168E-03 -.319E-02
   -.577E+03 -.488E+03 -.133E+03   0.577E+03 0.488E+03 0.140E+03   -.119E-03 -.904E-04 -.686E+01   0.314E-02 0.264E-02 -.306E-02
   0.107E+04 0.906E+03 -.133E+03   -.107E+04 -.906E+03 0.140E+03   -.165E-03 -.123E-03 -.686E+01   0.306E-02 0.258E-02 0.520E-02
   0.907E+03 0.767E+03 -.133E+03   -.907E+03 -.767E+03 0.140E+03   -.189E-03 -.139E-03 -.686E+01   0.188E-02 0.160E-02 0.330E-03
   -.309E+03 -.261E+03 -.325E+02   0.309E+03 0.261E+03 0.385E+02   0.735E-04 0.794E-04 -.603E+01   -.110E-02 -.917E-03 0.659E-03
   -.206E+02 -.174E+02 -.325E+02   0.206E+02 0.174E+02 0.385E+02   -.124E-04 -.170E-04 -.603E+01   0.260E-03 0.221E-03 0.709E-04
   0.206E+02 0.174E+02 -.325E+02   -.206E+02 -.174E+02 0.385E+02   0.124E-04 0.170E-04 -.603E+01   -.260E-03 -.221E-03 0.709E-04
   -.186E+03 -.157E+03 -.325E+02   0.186E+03 0.157E+03 0.385E+02   -.180E-04 0.519E-07 -.603E+01   -.238E-06 -.110E-04 -.629E-03
   -.103E+03 -.871E+02 -.325E+02   0.103E+03 0.871E+02 0.385E+02   -.656E-04 -.606E-04 -.603E+01   0.107E-02 0.913E-03 -.388E-03
   -.619E+02 -.523E+02 -.325E+02   0.619E+02 0.523E+02 0.385E+02   -.539E-04 -.421E-04 -.603E+01   0.770E-03 0.656E-03 -.591E-04
   -.206E+02 -.174E+02 -.325E+02   0.206E+02 0.174E+02 0.385E+02   -.124E-04 -.170E-04 -.603E+01   0.260E-03 0.221E-03 0.709E-04
   -.186E+03 -.157E+03 -.325E+02   0.186E+03 0.157E+03 0.385E+02   -.180E-04 0.519E-07 -.603E+01   -.238E-06 -.110E-04 -.629E-03
   -.144E+03 -.122E+03 -.325E+02   0.144E+03 0.122E+03 0.385E+02   -.424E-04 -.464E-04 -.603E+01   0.779E-03 0.659E-03 -.651E-03
   -.619E+02 -.523E+02 -.325E+02   0.619E+02 0.523E+02 0.385E+02   -.539E-04 -.421E-04 -.603E+01   0.770E-03 0.656E-03 -.591E-04
   -.227E+03 -.192E+03 -.325E+02   0.227E+03 0.192E+03 0.385E+02   0.333E-04 0.215E-04 -.603E+01   -.536E-03 -.466E-03 0.187E-03
   -.268E+03 -.227E+03 -.325E+02   0.268E+03 0.227E+03 0.385E+02   0.511E-04 0.404E-04 -.603E+01   -.741E-03 -.627E-03 0.112E-02
   -.144E+03 -.122E+03 -.325E+02   0.144E+03 0.122E+03 0.385E+02   -.424E-04 -.464E-04 -.603E+01   0.779E-03 0.659E-03 -.651E-03
   -.268E+03 -.227E+03 -.325E+02   0.268E+03 0.227E+03 0.385E+02   0.511E-04 0.404E-04 -.603E+01   -.741E-03 -.627E-03 0.112E-02
   -.103E+03 -.871E+02 -.325E+02   0.103E+03 0.871E+02 0.385E+02   -.656E-04 -.606E-04 -.603E+01   0.107E-02 0.913E-03 -.388E-03
   0.103E+03 0.871E+02 -.325E+02   -.103E+03 -.871E+02 0.385E+02   0.656E-04 0.606E-04 -.603E+01   -.107E-02 -.913E-03 -.388E-03
   0.227E+03 0.192E+03 -.325E+02   -.227E+03 -.192E+03 0.385E+02   -.333E-04 -.215E-04 -.603E+01   0.536E-03 0.466E-03 0.187E-03
   0.309E+03 0.261E+03 -.325E+02   -.309E+03 -.261E+03 0.385E+02   -.735E-04 -.794E-04 -.603E+01   0.110E-02 0.917E-03 0.659E-03
   0.268E+03 0.227E+03 -.325E+02   -.268E+03 -.227E+03 0.385E+02   -.511E-04 -.404E-04 -.603E+01   0.741E-03 0.627E-03 0.112E-02
   0.227E+03 0.192E+03 -.325E+02   -.227E+03 -.192E+03 0.385E+02   -.333E-04 -.215E-04 -.603E+01   0.536E-03 0.466E-03 0.187E-03
   -.392E+03 -.332E+03 -.327E+02   0.392E+03 0.332E+03 0.388E+02   0.604E-02 0.935E-02 -.603E+01   0.857E-03 0.741E-03 -.836E-03
   -.351E+03 -.296E+03 -.325E+02   0.351E+03 0.296E+03 0.385E+02   0.850E-04 0.824E-04 -.603E+01   -.506E-03 -.407E-03 -.167E-03
   0.351E+03 0.296E+03 -.325E+02   -.351E+03 -.296E+03 0.385E+02   -.850E-04 -.824E-04 -.603E+01   0.506E-03 0.407E-03 -.167E-03
   -.392E+03 -.332E+03 -.327E+02   0.392E+03 0.332E+03 0.388E+02   0.604E-02 0.935E-02 -.603E+01   0.857E-03 0.741E-03 -.836E-03
   0.392E+03 0.332E+03 -.327E+02   -.392E+03 -.332E+03 0.388E+02   -.604E-02 -.935E-02 -.603E+01   -.857E-03 -.741E-03 -.836E-03
   0.186E+03 0.157E+03 -.325E+02   -.186E+03 -.157E+03 0.385E+02   0.180E-04 -.519E-07 -.603E+01   0.233E-06 0.110E-04 -.629E-03
   0.186E+03 0.157E+03 -.325E+02   -.186E+03 -.157E+03 0.385E+02   0.180E-04 -.519E-07 -.603E+01   0.233E-06 0.110E-04 -.629E-03
   0.144E+03 0.122E+03 -.325E+02   -.144E+03 -.122E+03 0.385E+02   0.424E-04 0.464E-04 -.603E+01   -.779E-03 -.659E-03 -.651E-03
   0.351E+03 0.296E+03 -.325E+02   -.351E+03 -.296E+03 0.385E+02   -.850E-04 -.824E-04 -.603E+01   0.506E-03 0.407E-03 -.167E-03
   0.392E+03 0.332E+03 -.327E+02   -.392E+03 -.332E+03 0.388E+02   -.604E-02 -.935E-02 -.603E+01   -.857E-03 -.741E-03 -.836E-03
   0.144E+03 0.122E+03 -.325E+02   -.144E+03 -.122E+03 0.385E+02   0.424E-04 0.464E-04 -.603E+01   -.779E-03 -.659E-03 -.651E-03
   0.103E+03 0.871E+02 -.325E+02   -.103E+03 -.871E+02 0.385E+02   0.656E-04 0.606E-04 -.603E+01   -.107E-02 -.913E-03 -.388E-03
   -.351E+03 -.296E+03 -.325E+02   0.351E+03 0.296E+03 0.385E+02   0.850E-04 0.824E-04 -.603E+01   -.506E-03 -.407E-03 -.167E-03
   -.309E+03 -.261E+03 -.325E+02   0.309E+03 0.261E+03 0.385E+02   0.735E-04 0.794E-04 -.603E+01   -.110E-02 -.917E-03 0.659E-03
   -.227E+03 -.192E+03 -.325E+02   0.227E+03 0.192E+03 0.385E+02   0.333E-04 0.215E-04 -.603E+01   -.536E-03 -.466E-03 0.187E-03
   0.619E+02 0.523E+02 -.325E+02   -.619E+02 -.523E+02 0.385E+02   0.539E-04 0.421E-04 -.603E+01   -.770E-03 -.656E-03 -.591E-04
   0.619E+02 0.523E+02 -.325E+02   -.619E+02 -.523E+02 0.385E+02   0.539E-04 0.421E-04 -.603E+01   -.770E-03 -.656E-03 -.591E-04
   0.206E+02 0.174E+02 -.325E+02   -.206E+02 -.174E+02 0.385E+02   0.124E-04 0.170E-04 -.603E+01   -.260E-03 -.221E-03 0.709E-04
   0.309E+03 0.261E+03 -.325E+02   -.309E+03 -.261E+03 0.385E+02   -.735E-04 -.794E-04 -.603E+01   0.110E-02 0.917E-03 0.659E-03
   0.268E+03 0.227E+03 -.325E+02   -.268E+03 -.227E+03 0.385E+02   -.511E-04 -.404E-04 -.603E+01   0.741E-03 0.627E-03 0.112E-02
   -.155E+04 -.131E+04 0.141E+03   0.155E+04 0.131E+04 -.179E+03   0.111E-02 0.949E-03 0.372E+02   -.666E-02 -.557E-02 -.521E-02
   -.175E+04 -.148E+04 0.141E+03   0.175E+04 0.148E+04 -.179E+03   0.402E-04 0.128E-03 0.372E+02   -.326E-02 -.266E-02 0.101E-02
   -.134E+04 -.113E+04 0.141E+03   0.134E+04 0.113E+04 -.179E+03   0.842E-03 0.721E-03 0.372E+02   -.398E-02 -.336E-02 -.704E-02
   -.113E+04 -.958E+03 0.141E+03   0.113E+04 0.958E+03 -.179E+03   0.606E-03 0.528E-03 0.372E+02   -.224E-02 -.193E-02 -.584E-03
   -.134E+04 -.113E+04 0.141E+03   0.134E+04 0.113E+04 -.179E+03   0.842E-03 0.721E-03 0.372E+02   -.398E-02 -.336E-02 -.704E-02
   -.175E+04 -.148E+04 0.141E+03   0.175E+04 0.148E+04 -.179E+03   0.402E-04 0.128E-03 0.372E+02   -.326E-02 -.266E-02 0.101E-02
   -.155E+04 -.131E+04 0.141E+03   0.155E+04 0.131E+04 -.179E+03   0.111E-02 0.949E-03 0.372E+02   -.666E-02 -.557E-02 -.521E-02
   -.196E+04 -.166E+04 0.143E+03   0.196E+04 0.166E+04 -.180E+03   -.123E-01 -.533E-01 0.373E+02   0.466E-02 0.403E-02 0.535E-02
   -.113E+04 -.958E+03 0.141E+03   0.113E+04 0.958E+03 -.179E+03   0.606E-03 0.528E-03 0.372E+02   -.224E-02 -.193E-02 -.584E-03
   -.103E+03 -.871E+02 0.141E+03   0.103E+03 0.871E+02 -.179E+03   -.265E-03 -.234E-03 0.372E+02   0.125E-02 0.106E-02 -.530E-03
   -.928E+03 -.784E+03 0.141E+03   0.928E+03 0.784E+03 -.179E+03   0.127E-04 0.427E-04 0.372E+02   0.388E-03 0.291E-03 0.430E-02
   0.196E+04 0.166E+04 0.143E+03   -.196E+04 -.166E+04 -.180E+03   0.123E-01 0.533E-01 0.373E+02   -.466E-02 -.403E-02 0.535E-02
   0.175E+04 0.148E+04 0.141E+03   -.175E+04 -.148E+04 -.179E+03   -.402E-04 -.128E-03 0.372E+02   0.326E-02 0.266E-02 0.101E-02
   0.175E+04 0.148E+04 0.141E+03   -.175E+04 -.148E+04 -.179E+03   -.402E-04 -.128E-03 0.372E+02   0.326E-02 0.266E-02 0.101E-02
   0.155E+04 0.131E+04 0.141E+03   -.155E+04 -.131E+04 -.179E+03   -.111E-02 -.949E-03 0.372E+02   0.666E-02 0.557E-02 -.521E-02
   0.155E+04 0.131E+04 0.141E+03   -.155E+04 -.131E+04 -.179E+03   -.111E-02 -.949E-03 0.372E+02   0.666E-02 0.557E-02 -.521E-02
   0.134E+04 0.113E+04 0.141E+03   -.134E+04 -.113E+04 -.179E+03   -.842E-03 -.721E-03 0.372E+02   0.398E-02 0.336E-02 -.704E-02
   0.134E+04 0.113E+04 0.141E+03   -.134E+04 -.113E+04 -.179E+03   -.842E-03 -.721E-03 0.372E+02   0.398E-02 0.336E-02 -.704E-02
   0.113E+04 0.958E+03 0.141E+03   -.113E+04 -.958E+03 -.179E+03   -.606E-03 -.528E-03 0.372E+02   0.224E-02 0.193E-02 -.584E-03
   0.113E+04 0.958E+03 0.141E+03   -.113E+04 -.958E+03 -.179E+03   -.606E-03 -.528E-03 0.372E+02   0.224E-02 0.193E-02 -.584E-03
   0.928E+03 0.784E+03 0.141E+03   -.928E+03 -.784E+03 -.179E+03   -.127E-04 -.427E-04 0.372E+02   -.388E-03 -.291E-03 0.430E-02
   0.928E+03 0.784E+03 0.141E+03   -.928E+03 -.784E+03 -.179E+03   -.127E-04 -.427E-04 0.372E+02   -.388E-03 -.291E-03 0.430E-02
   0.722E+03 0.610E+03 0.141E+03   -.722E+03 -.610E+03 -.179E+03   0.774E-03 0.675E-03 0.372E+02   -.397E-02 -.334E-02 0.420E-02
   0.722E+03 0.610E+03 0.141E+03   -.722E+03 -.610E+03 -.179E+03   0.774E-03 0.675E-03 0.372E+02   -.397E-02 -.334E-02 0.420E-02
   0.516E+03 0.436E+03 0.141E+03   -.516E+03 -.436E+03 -.179E+03   0.110E-02 0.957E-03 0.372E+02   -.525E-02 -.443E-02 0.236E-02
   0.516E+03 0.436E+03 0.141E+03   -.516E+03 -.436E+03 -.179E+03   0.110E-02 0.957E-03 0.372E+02   -.525E-02 -.443E-02 0.236E-02
   0.309E+03 0.261E+03 0.141E+03   -.309E+03 -.261E+03 -.179E+03   0.811E-03 0.699E-03 0.372E+02   -.372E-02 -.314E-02 0.311E-03
   0.309E+03 0.261E+03 0.141E+03   -.309E+03 -.261E+03 -.179E+03   0.811E-03 0.699E-03 0.372E+02   -.372E-02 -.314E-02 0.311E-03
   0.103E+03 0.871E+02 0.141E+03   -.103E+03 -.871E+02 -.179E+03   0.265E-03 0.234E-03 0.372E+02   -.125E-02 -.106E-02 -.530E-03
   0.103E+03 0.871E+02 0.141E+03   -.103E+03 -.871E+02 -.179E+03   0.265E-03 0.234E-03 0.372E+02   -.125E-02 -.106E-02 -.530E-03
   -.196E+04 -.166E+04 0.143E+03   0.196E+04 0.166E+04 -.180E+03   -.123E-01 -.533E-01 0.373E+02   0.466E-02 0.403E-02 0.535E-02
   -.103E+03 -.871E+02 0.141E+03   0.103E+03 0.871E+02 -.179E+03   -.265E-03 -.234E-03 0.372E+02   0.125E-02 0.106E-02 -.530E-03
   -.309E+03 -.261E+03 0.141E+03   0.309E+03 0.261E+03 -.179E+03   -.811E-03 -.699E-03 0.372E+02   0.372E-02 0.314E-02 0.311E-03
   -.309E+03 -.261E+03 0.141E+03   0.309E+03 0.261E+03 -.179E+03   -.811E-03 -.699E-03 0.372E+02   0.372E-02 0.314E-02 0.311E-03
   -.516E+03 -.436E+03 0.141E+03   0.516E+03 0.436E+03 -.179E+03   -.110E-02 -.957E-03 0.372E+02   0.525E-02 0.443E-02 0.236E-02
   -.516E+03 -.436E+03 0.141E+03   0.516E+03 0.436E+03 -.179E+03   -.110E-02 -.957E-03 0.372E+02   0.525E-02 0.443E-02 0.236E-02
   -.722E+03 -.610E+03 0.141E+03   0.722E+03 0.610E+03 -.179E+03   -.774E-03 -.675E-03 0.372E+02   0.397E-02 0.334E-02 0.420E-02
   -.722E+03 -.610E+03 0.141E+03   0.722E+03 0.610E+03 -.179E+03   -.774E-03 -.675E-03 0.372E+02   0.397E-02 0.334E-02 0.420E-02
   -.928E+03 -.784E+03 0.141E+03   0.928E+03 0.784E+03 -.179E+03   0.127E-04 0.427E-04 0.372E+02   0.388E-03 0.291E-03 0.430E-02
   0.196E+04 0.166E+04 0.143E+03   -.196E+04 -.166E+04 -.180E+03   0.123E-01 0.533E-01 0.373E+02   -.466E-02 -.403E-02 0.535E-02
 -----------------------------------------------------------------------------------------------
   0.579E-05 0.235E-05 -.974E+03   -.455E-12 0.364E-11 -.787E-11   0.347E-17 0.694E-17 0.974E+03   -.561E-06 -.472E-06 0.988E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.002000     -0.000945     -0.016831
     74.40581      0.00000      0.06171         0.000092      0.000082      0.000603
     64.35924      2.37830      2.18482         0.000024      0.000018     -0.000812
    100.52691      2.37830      2.18482         0.002000      0.000945     -0.016831
     98.51759      0.00000      0.06171        -0.002107     -0.001828      0.000365
     46.27540      0.00000      0.06171         0.000021      0.000012      0.001967
     48.28472      2.37830      2.18482        -0.000057     -0.000052      0.001818
     72.39650      2.37830      2.18482         0.000092      0.000082      0.000603
     70.38718      0.00000      0.06171         0.000064      0.000056     -0.000460
     90.48033      0.00000      0.06171        -0.000098     -0.000092     -0.004884
     44.26609      2.37830      2.18482         0.000021      0.000012      0.001967
     50.29403      0.00000      0.06171        -0.000057     -0.000052      0.001818
     92.48965      2.37830      2.18482        -0.000246     -0.000223     -0.003934
     68.37787      2.37830      2.18482         0.000064      0.000056     -0.000460
     54.31266      0.00000      0.06171        -0.000092     -0.000082      0.000603
     56.32198      2.37830      2.18482        -0.000064     -0.000056     -0.000460
     66.36855      0.00000      0.06171         0.000024      0.000018     -0.000812
     96.50828      2.37830      2.18482        -0.002107     -0.001828      0.000365
     94.49896      0.00000      0.06171        -0.000246     -0.000223     -0.003934
     58.33129      0.00000      0.06171        -0.000064     -0.000056     -0.000460
     60.34061      2.37830      2.18482        -0.000024     -0.000018     -0.000812
     52.30335      2.37830      2.18482        -0.000092     -0.000082      0.000603
     42.25677      0.00000      0.06171         0.000084      0.000079     -0.000912
     62.34992      0.00000      0.06171        -0.000024     -0.000018     -0.000812
     36.22883      2.37830      2.18482         0.000098      0.000092     -0.004884
     32.21020      2.37830      2.18482         0.000246      0.000223     -0.003934
     88.47102      2.37830      2.18482        -0.000098     -0.000092     -0.004884
     82.44307      0.00000      0.06171        -0.000021     -0.000012      0.001967
     76.41513      2.37830      2.18482         0.000057      0.000052      0.001818
     84.45239      2.37830      2.18482        -0.000084     -0.000079     -0.000912
     24.17294      2.37830      2.18482        -0.002000     -0.000945     -0.016831
    102.53623      0.00000      0.06171         0.002000      0.000945     -0.016831
     34.21951      0.00000      0.06171         0.000246      0.000223     -0.003934
     30.20088      0.00000      0.06171         0.002107      0.001828      0.000365
     86.46170      0.00000      0.06171        -0.000084     -0.000079     -0.000912
     28.19157      2.37830      2.18482         0.002107      0.001828      0.000365
     80.43376      2.37830      2.18482        -0.000021     -0.000012      0.001967
     78.42444      0.00000      0.06171         0.000057      0.000052      0.001818
     38.23814      0.00000      0.06171         0.000098      0.000092     -0.004884
     40.24746      2.37830      2.18482         0.000084      0.000079     -0.000912
     92.48965      2.37830      3.27724        -0.000194     -0.000151      0.000300
     64.35924      2.37830      3.27724         0.000043      0.000032      0.000467
     62.34992      0.00000      1.15413        -0.000043     -0.000032      0.000467
     82.44307      0.00000      1.15413        -0.000039     -0.000020      0.000748
     74.40581      0.00000      1.15413         0.000161      0.000141      0.000469
     68.37787      2.37830      3.27724         0.000111      0.000105      0.000398
     66.36855      0.00000      1.15413         0.000043      0.000032      0.000467
     80.43376      2.37830      3.27724        -0.000039     -0.000020      0.000748
     78.42444      0.00000      1.15413         0.000113      0.000092      0.000665
     70.38718      0.00000      1.15413         0.000111      0.000105      0.000398
     86.46170      0.00000      1.15413        -0.000109     -0.000108      0.000361
     88.47102      2.37830      3.27724        -0.000126     -0.000116     -0.000116
     76.41513      2.37830      3.27724         0.000113      0.000092      0.000665
     90.48033      0.00000      1.15413        -0.000126     -0.000116     -0.000116
     72.39650      2.37830      3.27724         0.000161      0.000141      0.000469
     54.31266      0.00000      1.15413        -0.000161     -0.000141      0.000469
     42.25677      0.00000      1.15413         0.000109      0.000108      0.000361
     32.21020      2.37830      3.27724         0.000194      0.000151      0.000300
     38.23814      0.00000      1.15413         0.000126      0.000116     -0.000116
     40.24746      2.37830      3.27724         0.000109      0.000108      0.000361
    100.52691      2.37830      3.27724        -0.000914     -0.000171      0.018845
     98.51759      0.00000      1.15413        -0.000634     -0.000553      0.000930
     30.20088      0.00000      1.15413         0.000634      0.000553      0.000930
    102.53623      0.00000      1.15413        -0.000914     -0.000171      0.018845
     24.17294      2.37830      3.27724         0.000914      0.000171      0.018845
     44.26609      2.37830      3.27724         0.000039      0.000020      0.000748
     46.27540      0.00000      1.15413         0.000039      0.000020      0.000748
     48.28472      2.37830      3.27724        -0.000113     -0.000092      0.000665
     28.19157      2.37830      3.27724         0.000634      0.000553      0.000930
     26.18225      0.00000      1.15413         0.000914      0.000171      0.018845
     50.29403      0.00000      1.15413        -0.000113     -0.000092      0.000665
     52.30335      2.37830      3.27724        -0.000161     -0.000141      0.000469
     96.50828      2.37830      3.27724        -0.000634     -0.000553      0.000930
     94.49896      0.00000      1.15413        -0.000194     -0.000151      0.000300
     84.45239      2.37830      3.27724        -0.000109     -0.000108      0.000361
     56.32198      2.37830      3.27724        -0.000111     -0.000105      0.000398
     58.33129      0.00000      1.15413        -0.000111     -0.000105      0.000398
     60.34061      2.37830      3.27724        -0.000043     -0.000032      0.000467
     34.21951      0.00000      1.15413         0.000194      0.000151      0.000300
     36.22883      2.37830      3.27724         0.000126      0.000116     -0.000116
     92.48965      2.37830      1.02490         0.000108      0.000093      0.003002
     98.51759      0.00000      3.14801        -0.001826     -0.001569     -0.001186
     90.48033      0.00000      3.14801         0.000182      0.000150      0.004483
     86.46170      0.00000      3.14801         0.000094      0.000086      0.000615
     88.47102      2.37830      1.02490         0.000182      0.000150      0.004483
     96.50828      2.37830      1.02490        -0.001826     -0.001569     -0.001186
     94.49896      0.00000      3.14801         0.000108      0.000093      0.003002
    100.52691      2.37830      1.02490         0.006671      0.006481     -0.002002
     84.45239      2.37830      1.02490         0.000094      0.000086      0.000615
     64.35924      2.37830      1.02490        -0.000057     -0.000058      0.000290
     80.43376      2.37830      1.02490        -0.000055     -0.000019     -0.002329
     26.18225      0.00000      3.14801        -0.006671     -0.006481     -0.002002
     28.19157      2.37830      1.02490         0.001826      0.001569     -0.001186
     30.20088      0.00000      3.14801         0.001826      0.001569     -0.001186
     32.21020      2.37830      1.02490        -0.000108     -0.000093      0.003002
     34.21951      0.00000      3.14801        -0.000108     -0.000093      0.003002
     36.22883      2.37830      1.02490        -0.000182     -0.000150      0.004483
     38.23814      0.00000      3.14801        -0.000182     -0.000150      0.004483
     40.24746      2.37830      1.02490        -0.000094     -0.000086      0.000615
     42.25677      0.00000      3.14801        -0.000094     -0.000086      0.000615
     44.26609      2.37830      1.02490         0.000055      0.000019     -0.002329
     46.27540      0.00000      3.14801         0.000055      0.000019     -0.002329
     48.28472      2.37830      1.02490         0.000203      0.000187     -0.002126
     50.29403      0.00000      3.14801         0.000203      0.000187     -0.002126
     52.30335      2.37830      1.02490         0.000256      0.000236     -0.000881
     54.31266      0.00000      3.14801         0.000256      0.000236     -0.000881
     56.32198      2.37830      1.02490         0.000197      0.000173      0.000149
     58.33129      0.00000      3.14801         0.000197      0.000173      0.000149
     60.34061      2.37830      1.02490         0.000057      0.000058      0.000290
     62.34992      0.00000      3.14801         0.000057      0.000058      0.000290
    102.53623      0.00000      3.14801         0.006671      0.006481     -0.002002
     66.36855      0.00000      3.14801        -0.000057     -0.000058      0.000290
     68.37787      2.37830      1.02490        -0.000197     -0.000173      0.000149
     70.38718      0.00000      3.14801        -0.000197     -0.000173      0.000149
     72.39650      2.37830      1.02490        -0.000256     -0.000236     -0.000881
     74.40581      0.00000      3.14801        -0.000256     -0.000236     -0.000881
     76.41513      2.37830      1.02490        -0.000203     -0.000187     -0.002126
     78.42444      0.00000      3.14801        -0.000203     -0.000187     -0.002126
     82.44307      0.00000      3.14801        -0.000055     -0.000019     -0.002329
     24.17294      2.37830      1.02490        -0.006671     -0.006481     -0.002002
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000002      0.005455


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -807.83093559 eV

  energy  without entropy=     -807.83093559  energy(sigma->0) =     -807.83093559
 


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


    POTLOK:  cpu time      1.3315: real time      1.3427


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


 writing wavefunctions
     LOOP+:  cpu time  16736.9715: real time  16911.4909
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   817074. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     150326. kBytes
   fftplans  :      88861. kBytes
   grid      :     154140. kBytes
   one-center:         92. kBytes
   wavefun   :     393655. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    16855.980
                            User time (sec):    16635.982
                          System time (sec):      219.997
                         Elapsed time (sec):    17032.147
  
                   Maximum memory used (kb):     1499776.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2211413
                          Major page faults:          104
                 Voluntary context switches:         1376
