 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  20:50:43
 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
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.800-  70 1.09 111 1.16
   2  0.000  0.000  0.557-  45 1.09 114 1.16
   3  0.500  0.500  0.496-  42 1.09  90 1.16
   4  0.500  0.500  0.770-  61 1.09  88 1.16
   5  0.000  0.000  0.739-  62 1.09  87 1.16
   6  0.000  0.000  0.344-  67 1.09 100 1.16
   7  0.500  0.500  0.374-  68 1.09 103 1.16
   8  0.500  0.500  0.557-  55 1.09 115 1.16
   9  0.000  0.000  0.526-  50 1.09 112 1.16
  10  0.000  0.000  0.679-  54 1.09  84 1.16
  11  0.500  0.500  0.344-  66 1.09 101 1.16
  12  0.000  0.000  0.374-  71 1.09 102 1.16
  13  0.500  0.500  0.709-  41 1.09  81 1.16
  14  0.500  0.500  0.526-  46 1.09 113 1.16
  15  0.000  0.000  0.405-  56 1.09 104 1.16
  16  0.500  0.500  0.435-  76 1.09 107 1.16
  17  0.000  0.000  0.496-  47 1.09 110 1.16
  18  0.500  0.500  0.739-  73 1.09  86 1.16
  19  0.000  0.000  0.709-  74 1.09  83 1.16
  20  0.000  0.000  0.435-  77 1.09 106 1.16
  21  0.500  0.500  0.466-  78 1.09 109 1.16
  22  0.500  0.500  0.405-  72 1.09 105 1.16
  23  0.000  0.000  0.314-  57 1.09  98 1.16
  24  0.000  0.000  0.466-  43 1.09 108 1.16
  25  0.500  0.500  0.283-  80 1.09  97 1.16
  26  0.500  0.500  0.253-  58 1.09  95 1.16
  27  0.500  0.500  0.679-  52 1.09  85 1.16
  28  0.000  0.000  0.618-  44 1.09 118 1.16
  29  0.500  0.500  0.587-  53 1.09 117 1.16
  30  0.500  0.500  0.648-  75 1.09  89 1.16
  31  0.500  0.500  0.800-  65 1.09 120 1.16
  32  0.000  0.000  0.770-  64 1.09  82 1.16
  33  0.000  0.000  0.253-  79 1.09  94 1.16
  34  0.000  0.000  0.222-  63 1.09  92 1.16
  35  0.000  0.000  0.648-  51 1.09 119 1.16
  36  0.500  0.500  0.222-  69 1.09  93 1.16
  37  0.500  0.500  0.618-  48 1.09  91 1.16
  38  0.000  0.000  0.587-  49 1.09 116 1.16
  39  0.000  0.000  0.283-  59 1.09  96 1.16
  40  0.500  0.500  0.314-  60 1.09  99 1.16
  41  0.500  0.500  0.717-  13 1.09
  42  0.500  0.500  0.504-   3 1.09
  43  0.000  0.000  0.474-  24 1.09
  44  0.000  0.000  0.626-  28 1.09
  45  0.000  0.000  0.565-   2 1.09
  46  0.500  0.500  0.534-  14 1.09
  47  0.000  0.000  0.504-  17 1.09
  48  0.500  0.500  0.626-  37 1.09
  49  0.000  0.000  0.595-  38 1.09
  50  0.000  0.000  0.534-   9 1.09
  51  0.000  0.000  0.656-  35 1.09
  52  0.500  0.500  0.686-  27 1.09
  53  0.500  0.500  0.595-  29 1.09
  54  0.000  0.000  0.686-  10 1.09
  55  0.500  0.500  0.565-   8 1.09
  56  0.000  0.000  0.413-  15 1.09
  57  0.000  0.000  0.321-  23 1.09
  58  0.500  0.500  0.261-  26 1.09
  59  0.000  0.000  0.291-  39 1.09
  60  0.500  0.500  0.321-  40 1.09
  61  0.500  0.500  0.778-   4 1.09
  62  0.000  0.000  0.747-   5 1.09
  63  0.000  0.000  0.230-  34 1.09
  64  0.000  0.000  0.778-  32 1.09
  65  0.500  0.500  0.808-  31 1.09
  66  0.500  0.500  0.352-  11 1.09
  67  0.000  0.000  0.352-   6 1.09
  68  0.500  0.500  0.382-   7 1.09
  69  0.500  0.500  0.230-  36 1.09
  70  0.000  0.000  0.808-   1 1.09
  71  0.000  0.000  0.382-  12 1.09
  72  0.500  0.500  0.413-  22 1.09
  73  0.500  0.500  0.747-  18 1.09
  74  0.000  0.000  0.717-  19 1.09
  75  0.500  0.500  0.656-  30 1.09
  76  0.500  0.500  0.443-  16 1.09
  77  0.000  0.000  0.443-  20 1.09
  78  0.500  0.500  0.474-  21 1.09
  79  0.000  0.000  0.261-  33 1.09
  80  0.500  0.500  0.291-  25 1.09
  81  0.500  0.500  0.701-  13 1.16
  82  0.000  0.000  0.761-  32 1.16
  83  0.000  0.000  0.701-  19 1.16
  84  0.000  0.000  0.670-  10 1.16
  85  0.500  0.500  0.670-  27 1.16
  86  0.500  0.500  0.731-  18 1.16
  87  0.000  0.000  0.731-   5 1.16
  88  0.500  0.500  0.761-   4 1.16
  89  0.500  0.500  0.640-  30 1.16
  90  0.500  0.500  0.488-   3 1.16
  91  0.500  0.500  0.609-  37 1.16
  92  0.000  0.000  0.214-  34 1.16
  93  0.500  0.500  0.214-  36 1.16
  94  0.000  0.000  0.245-  33 1.16
  95  0.500  0.500  0.245-  26 1.16
  96  0.000  0.000  0.275-  39 1.16
  97  0.500  0.500  0.275-  25 1.16
  98  0.000  0.000  0.305-  23 1.16
  99  0.500  0.500  0.305-  40 1.16
 100  0.000  0.000  0.336-   6 1.16
 101  0.500  0.500  0.336-  11 1.16
 102  0.000  0.000  0.366-  12 1.16
 103  0.500  0.500  0.366-   7 1.16
 104  0.000  0.000  0.397-  15 1.16
 105  0.500  0.500  0.397-  22 1.16
 106  0.000  0.000  0.427-  20 1.16
 107  0.500  0.500  0.427-  16 1.16
 108  0.000  0.000  0.457-  24 1.16
 109  0.500  0.500  0.457-  21 1.16
 110  0.000  0.000  0.488-  17 1.16
 111  0.000  0.000  0.792-   1 1.16
 112  0.000  0.000  0.518-   9 1.16
 113  0.500  0.500  0.518-  14 1.16
 114  0.000  0.000  0.549-   2 1.16
 115  0.500  0.500  0.549-   8 1.16
 116  0.000  0.000  0.579-  38 1.16
 117  0.500  0.500  0.579-  29 1.16
 118  0.000  0.000  0.609-  28 1.16
 119  0.000  0.000  0.640-  35 1.16
 120  0.500  0.500  0.792-  31 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    16.3423773070
 COS(beta)  =    -0.0254477588
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.3761819813,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -2.6517066417,-104.1682262574)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    16.3423773070
 COS(beta)  =    -0.0254477588
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,  -3.1880909907,   0.0000000000)
 A2 = (   2.0093150310,  -3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,   2.6517066417, 104.1682262574)
 
   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  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    16.3423773070
 COS(beta)  =    -0.0254477588
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,  -3.1880909907,   0.0000000000)
 A2 = (   2.0093150310,  -3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,   2.6517066417, 104.1682262574)
 
   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  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    1334.5781

  direct lattice vectors                    reciprocal lattice vectors
    -2.009315031 -3.188090991  0.000000000    -0.248841019 -0.156833667  0.003992358
     2.009315031 -3.188090991  0.000000000     0.248841019 -0.156833667  0.003992358
     0.000000000  2.651706642104.168226257     0.000000000  0.000000000  0.009599856

  length of vectors
     3.768457384  3.768457384104.201971717     0.294167624  0.294167624  0.009599856

  position of ions in fractional coordinates (direct lattice)
     0.002693326  0.002693326  0.800179555
     0.353598748  0.353598748  0.556906583
     0.441325103  0.441325103  0.496088340
     0.546556503  0.546556503  0.769770434
     0.090419681  0.090419681  0.739361312
     0.160640992  0.160640992  0.344042733
     0.616777814  0.616777814  0.374451854
     0.897461926  0.897461926  0.526497462
     0.178146037  0.178146037  0.678543069
     0.634282859  0.634282859  0.708952191
     0.072914637  0.072914637  0.404860976
     0.529051459  0.529051459  0.435270097
     0.985188281  0.985188281  0.465679219
     0.704504170  0.704504170  0.313633611
     0.248367348  0.248367348  0.283224490
     0.792230526  0.792230526  0.252815368
     0.265872392  0.265872392  0.617724826
     0.809735570  0.809735570  0.587315705
     0.722009214  0.722009214  0.648133948
     0.336093703  0.336093703  0.222406247
     0.751632652  0.751632652  0.716775510
     0.558674897  0.558674897  0.503911660
     0.102538074  0.102538074  0.473502538
     0.383222186  0.383222186  0.625548146
     0.470948541  0.470948541  0.564729903
     0.014811719  0.014811719  0.534320781
     0.927085363  0.927085363  0.595139024
     0.839359008  0.839359008  0.655957267
     0.295495830  0.295495830  0.686366389
     0.190264430  0.190264430  0.412684295
     0.821853963  0.821853963  0.321456931
     0.909580319  0.909580319  0.260638688
     0.365717141  0.365717141  0.291047809
     0.663906297  0.663906297  0.777593753
     0.207769474  0.207769474  0.747184632
     0.453443497  0.453443497  0.230229566
     0.120043119  0.120043119  0.808002875
     0.277990786  0.277990786  0.351866052
     0.734127608  0.734127608  0.382275174
     0.646401252  0.646401252  0.443093417
     0.509681897  0.509681897  0.700645460
     0.421955542  0.421955542  0.761463703
     0.053545075  0.053545075  0.670236338
     0.965818720  0.965818720  0.731054581
     0.597408253  0.597408253  0.639827217
     0.316724142  0.316724142  0.487781609
     0.141271431  0.141271431  0.609418095
     0.211492742  0.211492742  0.214099516
     0.667629564  0.667629564  0.244508638
     0.123766386  0.123766386  0.274917759
     0.579903208  0.579903208  0.305326881
     0.036040031  0.036040031  0.335736002
     0.492176853  0.492176853  0.366145124
     0.948313675  0.948313675  0.396554245
     0.404450497  0.404450497  0.426963366
     0.860587320  0.860587320  0.457372488
     0.878092364  0.878092364  0.791872824
     0.772860964  0.772860964  0.518190731
     0.228997786  0.228997786  0.548599852
     0.685134608  0.685134608  0.579008974

  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          83
                42          82
                43          84
                44          87
                45         119
                46         110
                47         118
                48          92
                49          94
                50          96
                51          98
                52         100
                53         102
                54         104
                55         106
                56         108
                57         111
                58         112
                59         114
                60         116

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.031366733  0.028001097     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.009599856     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.009599856

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  0.028001      2.000000
  0.049768  0.031367  0.028001      4.000000
  0.099536  0.031367  0.028001      4.000000
  0.000000  0.062733  0.056002      2.000000
  0.049768  0.062733  0.056002      4.000000
  0.099536  0.062733  0.056002      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=  16391
   dimension x,y,z NGX =    40 NGY =   64 NGZ = 1372
   dimension x,y,z NGXF=    80 NGYF=  128 NGZF= 2744
   support grid    NGXF=    80 NGYF=  128 NGZF= 2744
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.69, 16.33 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.37, 32.67 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 15.60341.57*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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.               =      22.24       150.10
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.869568  1.643245 10.288022  0.756148
  Thomas-Fermi vector in A             =   1.988409
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           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 :     2669.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-92.991023078104.168226257     0.000000000  0.000000000  0.009599856

  length of vectors
     4.018630062  6.376181981139.636491415     0.248841019  0.210234001  0.009599856


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2669.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-92.991023078104.168226257     0.000000000  0.000000000  0.009599856

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.03136673  0.02800110       0.080
   0.04976820  0.03136673  0.02800110       0.160
   0.09953641  0.03136673  0.02800110       0.160
   0.00000000  0.06273347  0.05600219       0.080
   0.04976820  0.06273347  0.05600219       0.160
   0.09953641  0.06273347  0.05600219       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.80017956
   0.00000000  0.00000000  0.55690658
   0.50000000  0.50000000  0.49608834
   0.50000000  0.50000000  0.76977043
   0.00000000  0.00000000  0.73936131
   0.00000000  0.00000000  0.34404273
   0.50000000  0.50000000  0.37445185
   0.50000000  0.50000000  0.55690658
   0.00000000  0.00000000  0.52649746
   0.00000000  0.00000000  0.67854307
   0.50000000  0.50000000  0.34404273
   0.00000000  0.00000000  0.37445185
   0.50000000  0.50000000  0.70895219
   0.50000000  0.50000000  0.52649746
   0.00000000  0.00000000  0.40486098
   0.50000000  0.50000000  0.43527010
   0.00000000  0.00000000  0.49608834
   0.50000000  0.50000000  0.73936131
   0.00000000  0.00000000  0.70895219
   0.00000000  0.00000000  0.43527010
   0.50000000  0.50000000  0.46567922
   0.50000000  0.50000000  0.40486098
   0.00000000  0.00000000  0.31363361
   0.00000000  0.00000000  0.46567922
   0.50000000  0.50000000  0.28322449
   0.50000000  0.50000000  0.25281537
   0.50000000  0.50000000  0.67854307
   0.00000000  0.00000000  0.61772483
   0.50000000  0.50000000  0.58731570
   0.50000000  0.50000000  0.64813395
   0.50000000  0.50000000  0.80017956
   0.00000000  0.00000000  0.76977043
   0.00000000  0.00000000  0.25281537
   0.00000000  0.00000000  0.22240625
   0.00000000  0.00000000  0.64813395
   0.50000000  0.50000000  0.22240625
   0.50000000  0.50000000  0.61772483
   0.00000000  0.00000000  0.58731570
   0.00000000  0.00000000  0.28322449
   0.50000000  0.50000000  0.31363361
   0.50000000  0.50000000  0.71677551
   0.50000000  0.50000000  0.50391166
   0.00000000  0.00000000  0.47350254
   0.00000000  0.00000000  0.62554815
   0.00000000  0.00000000  0.56472990
   0.50000000  0.50000000  0.53432078
   0.00000000  0.00000000  0.50391166
   0.50000000  0.50000000  0.62554815
   0.00000000  0.00000000  0.59513902
   0.00000000  0.00000000  0.53432078
   0.00000000  0.00000000  0.65595727
   0.50000000  0.50000000  0.68636639
   0.50000000  0.50000000  0.59513902
   0.00000000  0.00000000  0.68636639
   0.50000000  0.50000000  0.56472990
   0.00000000  0.00000000  0.41268430
   0.00000000  0.00000000  0.32145693
   0.50000000  0.50000000  0.26063869
   0.00000000  0.00000000  0.29104781
   0.50000000  0.50000000  0.32145693
   0.50000000  0.50000000  0.77759375
   0.00000000  0.00000000  0.74718463
   0.00000000  0.00000000  0.23022957
   0.00000000  0.00000000  0.77759375
   0.50000000  0.50000000  0.80800287
   0.50000000  0.50000000  0.35186605
   0.00000000  0.00000000  0.35186605
   0.50000000  0.50000000  0.38227517
   0.50000000  0.50000000  0.23022957
   0.00000000  0.00000000  0.80800287
   0.00000000  0.00000000  0.38227517
   0.50000000  0.50000000  0.41268430
   0.50000000  0.50000000  0.74718463
   0.00000000  0.00000000  0.71677551
   0.50000000  0.50000000  0.65595727
   0.50000000  0.50000000  0.44309342
   0.00000000  0.00000000  0.44309342
   0.50000000  0.50000000  0.47350254
   0.00000000  0.00000000  0.26063869
   0.50000000  0.50000000  0.29104781
   0.50000000  0.50000000  0.70064546
   0.00000000  0.00000000  0.76146370
   0.00000000  0.00000000  0.70064546
   0.00000000  0.00000000  0.67023634
   0.50000000  0.50000000  0.67023634
   0.50000000  0.50000000  0.73105458
   0.00000000  0.00000000  0.73105458
   0.50000000  0.50000000  0.76146370
   0.50000000  0.50000000  0.63982722
   0.50000000  0.50000000  0.48778161
   0.50000000  0.50000000  0.60941810
   0.00000000  0.00000000  0.21409952
   0.50000000  0.50000000  0.21409952
   0.00000000  0.00000000  0.24450864
   0.50000000  0.50000000  0.24450864
   0.00000000  0.00000000  0.27491776
   0.50000000  0.50000000  0.27491776
   0.00000000  0.00000000  0.30532688
   0.50000000  0.50000000  0.30532688
   0.00000000  0.00000000  0.33573600
   0.50000000  0.50000000  0.33573600
   0.00000000  0.00000000  0.36614512
   0.50000000  0.50000000  0.36614512
   0.00000000  0.00000000  0.39655425
   0.50000000  0.50000000  0.39655425
   0.00000000  0.00000000  0.42696337
   0.50000000  0.50000000  0.42696337
   0.00000000  0.00000000  0.45737249
   0.50000000  0.50000000  0.45737249
   0.00000000  0.00000000  0.48778161
   0.00000000  0.00000000  0.79187282
   0.00000000  0.00000000  0.51819073
   0.50000000  0.50000000  0.51819073
   0.00000000  0.00000000  0.54859985
   0.50000000  0.50000000  0.54859985
   0.00000000  0.00000000  0.57900897
   0.50000000  0.50000000  0.57900897
   0.00000000  0.00000000  0.60941810
   0.00000000  0.00000000  0.63982722
   0.50000000  0.50000000  0.79187282
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-74.40951547 83.35328494
   0.00000000-51.78731293 58.01197096
   2.00931503-42.94367130 51.67664247
   2.00931503-68.39364916 80.18562069
   0.00000000-68.75396483 77.01795644
   0.00000000-31.99288571 35.83832123
   2.00931503-31.63257003 39.00598548
   2.00931503-48.59922194 58.01197096
   0.00000000-48.95953761 54.84430671
   0.00000000-63.09841420 70.68262795
   2.00931503-28.80479472 35.83832123
   0.00000000-34.82066102 39.00598548
   2.00931503-62.73809853 73.85029220
   2.00931503-45.77144662 54.84430671
   0.00000000-37.64843634 42.17364973
   2.00931503-37.28812067 45.34131397
   0.00000000-46.13176229 51.67664247
   2.00931503-65.56587384 77.01795644
   0.00000000-65.92618952 73.85029220
   0.00000000-40.47621166 45.34131397
   2.00931503-40.11589599 48.50897822
   2.00931503-34.46034535 42.17364973
   0.00000000-29.16511039 32.67065699
   0.00000000-43.30398698 48.50897822
   2.00931503-23.14924408 29.50299274
   2.00931503-20.32146876 26.33532849
   2.00931503-59.91032321 70.68262795
   0.00000000-57.44286356 64.34729946
   2.00931503-51.42699726 61.17963521
   2.00931503-57.08254789 67.51496370
   2.00931503-71.22142448 83.35328494
   0.00000000-71.58174015 80.18562069
   0.00000000-23.50955975 26.33532849
   0.00000000-20.68178444 23.16766425
   0.00000000-60.27063888 67.51496370
   2.00931503-17.49369345 23.16766425
   2.00931503-54.25477257 64.34729946
   0.00000000-54.61508825 61.17963521
   0.00000000-26.33733507 29.50299274
   2.00931503-25.97701940 32.67065699
   2.00931503-63.46559702 74.66523352
   2.00931503-43.67116979 52.49158379
   0.00000000-44.03148547 49.32391954
   0.00000000-58.17036205 65.16224078
   0.00000000-52.51481142 58.82691228
   2.00931503-46.49894511 55.65924804
   0.00000000-46.85926078 52.49158379
   2.00931503-54.98227106 65.16224078
   0.00000000-55.34258674 61.99457653
   0.00000000-49.68703610 55.65924804
   0.00000000-60.99813737 68.32990502
   2.00931503-60.63782170 71.49756927
   2.00931503-52.15449575 61.99457653
   0.00000000-63.82591269 71.49756927
   2.00931503-49.32672043 58.82691228
   0.00000000-38.37593483 42.98859105
   0.00000000-29.89260888 33.48559831
   2.00931503-21.04896725 27.15026982
   0.00000000-27.06483356 30.31793406
   2.00931503-26.70451789 33.48559831
   2.00931503-69.12114765 81.00056201
   0.00000000-69.48146332 77.83289776
   0.00000000-21.40928293 23.98260557
   0.00000000-72.30923864 81.00056201
   2.00931503-71.94892297 84.16822626
   2.00931503-29.53229321 36.65326256
   0.00000000-32.72038420 36.65326256
   2.00931503-32.36006852 39.82092680
   2.00931503-18.22119194 23.98260557
   0.00000000-75.13701396 84.16822626
   0.00000000-35.54815951 39.82092680
   2.00931503-35.18784384 42.98859105
   2.00931503-66.29337233 77.83289776
   0.00000000-66.65368801 74.66523352
   2.00931503-57.81004638 68.32990502
   2.00931503-38.01561916 46.15625530
   0.00000000-41.20371015 46.15625530
   2.00931503-40.84339448 49.32391954
   0.00000000-24.23705824 27.15026982
   2.00931503-23.87674257 30.31793406
   2.00931503-61.96564713 72.98499479
   0.00000000-70.80928876 79.32032328
   0.00000000-65.15373812 72.98499479
   0.00000000-62.32596281 69.81733054
   2.00931503-59.13787182 69.81733054
   2.00931503-64.79342245 76.15265903
   0.00000000-67.98151344 76.15265903
   2.00931503-67.62119777 79.32032328
   2.00931503-56.31009650 66.64966629
   2.00931503-42.17121991 50.81134506
   2.00931503-53.48232118 63.48200204
   0.00000000-19.90933304 22.30236684
   2.00931503-16.72124205 22.30236684
   0.00000000-22.73710836 25.47003108
   2.00931503-19.54901737 25.47003108
   0.00000000-25.56488368 28.63769533
   2.00931503-22.37679269 28.63769533
   0.00000000-28.39265900 31.80535958
   2.00931503-25.20456801 31.80535958
   0.00000000-31.22043431 34.97302382
   2.00931503-28.03234332 34.97302382
   0.00000000-34.04820963 38.14068807
   2.00931503-30.86011864 38.14068807
   0.00000000-36.87598495 41.30835232
   2.00931503-33.68789396 41.30835232
   0.00000000-39.70376027 44.47601656
   2.00931503-36.51566928 44.47601656
   0.00000000-42.53153558 47.64368081
   2.00931503-39.34344459 47.64368081
   0.00000000-45.35931090 50.81134506
   0.00000000-73.63706408 82.48798753
   0.00000000-48.18708622 53.97900930
   2.00931503-44.99899523 53.97900930
   0.00000000-51.01486154 57.14667355
   2.00931503-47.82677055 57.14667355
   0.00000000-53.84263685 60.31433780
   2.00931503-50.65454586 60.31433780
   0.00000000-56.67041217 63.48200204
   0.00000000-59.49818749 66.64966629
   2.00931503-70.44897309 82.48798753
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  163715
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  163710
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  163764
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  163725
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  163594
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  163779
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  163389
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  163373
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  163713

 maximum and minimum number of plane-waves per node :     41041    40813

 maximum number of plane-waves:    163779
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   15   IZMAX=  341
   IXMIN=  -10   IYMIN=  -15   IZMIN= -341


 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   802816. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     149305. kBytes
   fftplans  :      84836. kBytes
   grid      :     147589. kBytes
   one-center:         92. kBytes
   wavefun   :     390994. kBytes
 
     INWAV:  cpu time     18.8561: real time     18.9796
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 31   NGZ =683
  (NGX  = 80   NGY  =128   NGZ  =***)
  gives a total of 402287 points

 initial charge density was supplied:
 number of electron     400.0000008 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1138 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.128
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x23

    FEWALD:  cpu time      0.0060: real time      0.0062


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




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


    POTLOK:  cpu time      1.3245: real time      1.3372
    SETDIJ:  cpu time      0.0193: real time      0.0195
     EDDAV:  cpu time    289.1470: real time    291.6952
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      7.8344: real time      7.9023
    MIXING:  cpu time      0.0467: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time    298.3747: real time    301.0040

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) :-0.7960874E+03  (-0.9615708E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.7980048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717948     -0.804243 electrons x Angstroem
 Tr[quadrupol]     -2692.529558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056869 eV
 added-field ion interaction         32.339198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34877E-01    rms(broyden)= 0.34877E-01
  rms(prec ) = 0.44546E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.16542133
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.18973173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03611997
  PAW double counting   =     36090.01458670   -36173.28524846
  entropy T*S    EENTRO =        -0.00699103
  eigenvalues    EBANDS =     -4433.28559383
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08737516 eV

  energy without entropy =     -796.08038413  energy(sigma->0) =     -796.08387964


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




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


    POTLOK:  cpu time      1.3120: real time      1.3191
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    357.4413: real time    360.5619
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      7.8073: real time      7.8834
    MIXING:  cpu time      0.0431: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time    366.6188: real time    369.8230

 eigenvalue-minimisations  :  7144
 total energy-change (2. order) :-0.3037037E+00  (-0.5579383E-01)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8344227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.658515     -0.737666 electrons x Angstroem
 Tr[quadrupol]     -2692.262171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.047844 eV
 added-field ion interaction         29.662123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15656E+00    rms(broyden)= 0.15656E+00
  rms(prec ) = 0.19198E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1671
  0.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       296.49737172
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760422.93099441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1425.98317444
  PAW double counting   =     36086.41435140   -36169.68108456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4432.13795937
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.39107889 eV

  energy without entropy =     -796.39107889  energy(sigma->0) =     -796.39107889


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




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


    POTLOK:  cpu time      1.3120: real time      1.3226
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time    349.0551: real time    352.0196
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      7.7898: real time      7.8538
    MIXING:  cpu time      0.0460: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time    358.2226: real time    361.2620

 eigenvalue-minimisations  :  6920
 total energy-change (2. order) : 0.2584571E+00  (-0.1318707E-02)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8213060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.701800     -0.786154 electrons x Angstroem
 Tr[quadrupol]     -2692.503553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.054340 eV
 added-field ion interaction         31.611836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11464E+00    rms(broyden)= 0.11464E+00
  rms(prec ) = 0.14568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3381
  0.3381  0.3381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.44058798
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.47470592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04209622
  PAW double counting   =     36089.68341452   -36172.95627270
  entropy T*S    EENTRO =        -0.00150982
  eigenvalues    EBANDS =     -4432.33029396
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.13262179 eV

  energy without entropy =     -796.13111197  energy(sigma->0) =     -796.13186688


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




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


    POTLOK:  cpu time      1.3000: real time      1.3072
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time    360.4935: real time    363.6407
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      7.8518: real time      7.9080
    MIXING:  cpu time      0.0439: real time      0.0443
    --------------------------------------------
      LOOP:  cpu time    369.7086: real time    372.9198

 eigenvalue-minimisations  :  7240
 total energy-change (2. order) :-0.1973640E-01  (-0.3893962E-03)
 number of electron     400.0000008 magnetization 
 augmentation part       11.7641935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.727074     -0.814466 electrons x Angstroem
 Tr[quadrupol]     -2692.633447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.058324 eV
 added-field ion interaction         32.750305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32179E+00    rms(broyden)= 0.32179E+00
  rms(prec ) = 0.41202E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2369
  0.3495  0.3495  0.0117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.57507284
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.85004653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04809397
  PAW double counting   =     36091.06821847   -36174.33955153
  entropy T*S    EENTRO =        -0.00632320
  eigenvalues    EBANDS =     -4433.11188409
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.15235819 eV

  energy without entropy =     -796.14603499  energy(sigma->0) =     -796.14919659


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




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


    POTLOK:  cpu time      1.3031: real time      1.3115
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time    270.6037: real time    273.0062
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      7.8720: real time      7.9288
    MIXING:  cpu time      0.0466: real time      0.0468
    --------------------------------------------
      LOOP:  cpu time    279.8411: real time    282.3090

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) : 0.6078751E-03  (-0.1033018E-03)
 number of electron     400.0000008 magnetization 
 augmentation part       11.7643625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.727093     -0.814487 electrons x Angstroem
 Tr[quadrupol]     -2692.646653

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.058327 eV
 added-field ion interaction         32.751141 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32031E+00    rms(broyden)= 0.32031E+00
  rms(prec ) = 0.40988E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3428
  0.5422  0.5422  0.1433  0.1433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.57590636
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.95982520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04989122
  PAW double counting   =     36091.18948546   -36174.46109426
  entropy T*S    EENTRO =        -0.00637210
  eigenvalues    EBANDS =     -4433.00380367
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.15175031 eV

  energy without entropy =     -796.14537821  energy(sigma->0) =     -796.14856426


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




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


    POTLOK:  cpu time      1.3009: real time      1.3075
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time    298.8265: real time    301.3857
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      7.8192: real time      7.8828
    MIXING:  cpu time      0.0493: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time    308.0159: real time    310.6455

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.4101479E-01  (-0.4661418E-02)
 number of electron     400.0000008 magnetization 
 augmentation part       11.7769819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.723679     -0.810663 electrons x Angstroem
 Tr[quadrupol]     -2692.683781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057781 eV
 added-field ion interaction         32.597376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18801E+00    rms(broyden)= 0.18801E+00
  rms(prec ) = 0.24197E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  0.9440  0.3998  0.3998  0.1570  0.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.42268702
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.33871355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.05728485
  PAW double counting   =     36091.54089663   -36174.81336007
  entropy T*S    EENTRO =        -0.00804282
  eigenvalues    EBANDS =     -4432.43554947
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11073552 eV

  energy without entropy =     -796.10269270  energy(sigma->0) =     -796.10671411


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




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


    POTLOK:  cpu time      1.3045: real time      1.3118
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time    353.8685: real time    356.9168
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      7.8041: real time      7.8572
    MIXING:  cpu time      0.0507: real time      0.0509
    --------------------------------------------
      LOOP:  cpu time    363.0479: real time    366.1568

 eigenvalue-minimisations  :  7120
 total energy-change (2. order) : 0.1188194E-01  (-0.5680280E-03)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8109567 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.710548     -0.795954 electrons x Angstroem
 Tr[quadrupol]     -2692.647813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.055703 eV
 added-field ion interaction         32.005891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62574E-01    rms(broyden)= 0.62569E-01
  rms(prec ) = 0.79834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4545
  1.2445  0.4117  0.3754  0.3754  0.1601  0.1601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.83327975
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.35864683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.05431053
  PAW double counting   =     36091.17162566   -36174.44500249
  entropy T*S    EENTRO =        -0.00324518
  eigenvalues    EBANDS =     -4431.81523690
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.09885358 eV

  energy without entropy =     -796.09560840  energy(sigma->0) =     -796.09723099


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




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


    POTLOK:  cpu time      1.3037: real time      1.3107
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    265.6477: real time    267.9349
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      7.8140: real time      7.8686
    MIXING:  cpu time      0.0473: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time    274.8319: real time    277.1809

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.4080161E-02  (-0.5337873E-04)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8103095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.712263     -0.797875 electrons x Angstroem
 Tr[quadrupol]     -2692.692781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.055972 eV
 added-field ion interaction         32.083159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61647E-01    rms(broyden)= 0.61647E-01
  rms(prec ) = 0.78682E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6038
  1.2169  1.2169  0.7239  0.3751  0.3751  0.1593  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       298.91027916
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.57102539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.05324184
  PAW double counting   =     36091.37066394   -36174.64383577
  entropy T*S    EENTRO =        -0.00321651
  eigenvalues    EBANDS =     -4431.67494258
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.09477342 eV

  energy without entropy =     -796.09155691  energy(sigma->0) =     -796.09316516


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




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


    POTLOK:  cpu time      1.3045: real time      1.3115
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time    283.5827: real time    286.0596
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      7.8377: real time      7.8913
    MIXING:  cpu time      0.0510: real time      0.0512
    --------------------------------------------
      LOOP:  cpu time    292.7942: real time    295.3322

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) : 0.6540398E-02  (-0.2887060E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8064911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715313     -0.801291 electrons x Angstroem
 Tr[quadrupol]     -2692.751937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056453 eV
 added-field ion interaction         32.220527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39927E-01    rms(broyden)= 0.39927E-01
  rms(prec ) = 0.50293E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6134
  1.1829  1.1829  1.0355  0.3758  0.3758  0.1593  0.1593  0.4360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.04716671
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.80971532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.05059167
  PAW double counting   =     36091.06500161   -36174.33719042
  entropy T*S    EENTRO =        -0.00467610
  eigenvalues    EBANDS =     -4431.56347306
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08823302 eV

  energy without entropy =     -796.08355692  energy(sigma->0) =     -796.08589497


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




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


    POTLOK:  cpu time      1.3050: real time      1.3117
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time    272.4227: real time    274.7582
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      7.8271: real time      7.8861
    MIXING:  cpu time      0.0495: real time      0.0499
    --------------------------------------------
      LOOP:  cpu time    281.6206: real time    284.0222

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.6366298E-03  (-0.4350503E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8054088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715714     -0.801740 electrons x Angstroem
 Tr[quadrupol]     -2692.771967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056516 eV
 added-field ion interaction         32.238574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32723E-01    rms(broyden)= 0.32723E-01
  rms(prec ) = 0.40835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  1.2789  1.2789  1.0119  1.0119  0.6590  0.3716  0.3716  0.1593  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.06514995
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.90816463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04991866
  PAW double counting   =     36090.88416136   -36174.15636098
  entropy T*S    EENTRO =        -0.00491077
  eigenvalues    EBANDS =     -4431.48145188
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08759639 eV

  energy without entropy =     -796.08268563  energy(sigma->0) =     -796.08514101


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




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


    POTLOK:  cpu time      1.3044: real time      1.3127
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time    274.3360: real time    276.6975
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      7.8245: real time      7.8807
    MIXING:  cpu time      0.0534: real time      0.0536
    --------------------------------------------
      LOOP:  cpu time    283.5341: real time    285.9603

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) :-0.5898370E-03  (-0.1595312E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8066765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715014     -0.800956 electrons x Angstroem
 Tr[quadrupol]     -2692.758199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056405 eV
 added-field ion interaction         32.207053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39652E-01    rms(broyden)= 0.39652E-01
  rms(prec ) = 0.50397E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7496
  1.6075  1.6075  0.9554  0.9554  0.8227  0.3724  0.3724  0.1593  0.1593  0.4842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.03373971
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.81537138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04831761
  PAW double counting   =     36090.76447075   -36174.03694064
  entropy T*S    EENTRO =        -0.00466738
  eigenvalues    EBANDS =     -4431.54179679
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08818623 eV

  energy without entropy =     -796.08351885  energy(sigma->0) =     -796.08585254


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




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


    POTLOK:  cpu time      1.3042: real time      1.3113
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time    264.8548: real time    267.2024
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      7.7832: real time      7.8407
    MIXING:  cpu time      0.0529: real time      0.0536
    --------------------------------------------
      LOOP:  cpu time    274.0163: real time    276.4293

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4800602E-03  (-0.2263121E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8062029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715074     -0.801023 electrons x Angstroem
 Tr[quadrupol]     -2692.749458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056415 eV
 added-field ion interaction         32.209753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35434E-01    rms(broyden)= 0.35434E-01
  rms(prec ) = 0.45093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  1.8490  1.8490  0.3725  0.3725  0.1593  0.1593  1.0419  0.7268  0.7268  0.7312
  0.7312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.03643055
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.68782902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04387615
  PAW double counting   =     36090.47863939   -36173.75084816
  entropy T*S    EENTRO =        -0.00483118
  eigenvalues    EBANDS =     -4431.66720580
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08770617 eV

  energy without entropy =     -796.08287499  energy(sigma->0) =     -796.08529058


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




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


    POTLOK:  cpu time      1.3056: real time      1.3122
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time    250.3194: real time    252.5865
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      7.8126: real time      7.8652
    MIXING:  cpu time      0.0576: real time      0.0579
    --------------------------------------------
      LOOP:  cpu time    259.5121: real time    261.8387

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.5952926E-03  (-0.1616034E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8051887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715354     -0.801337 electrons x Angstroem
 Tr[quadrupol]     -2692.730242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056459 eV
 added-field ion interaction         32.222357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28115E-01    rms(broyden)= 0.28115E-01
  rms(prec ) = 0.35631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  1.9165  1.9165  1.1001  0.7453  0.7453  0.6971  0.6971  0.3723  0.3723  0.1593
  0.1593  0.3331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.04898999
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.52932189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04151992
  PAW double counting   =     36090.30068406   -36173.57266809
  entropy T*S    EENTRO =        -0.00510230
  eigenvalues    EBANDS =     -4431.83527446
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08711088 eV

  energy without entropy =     -796.08200857  energy(sigma->0) =     -796.08455973


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




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


    POTLOK:  cpu time      1.3033: real time      1.3107
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time    228.8461: real time    230.7818
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      7.8175: real time      7.8701
    MIXING:  cpu time      0.0574: real time      0.0577
    --------------------------------------------
      LOOP:  cpu time    238.0458: real time    240.0420

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) :-0.2713059E-05  (-0.5011173E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8054122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715196     -0.801160 electrons x Angstroem
 Tr[quadrupol]     -2692.704303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056434 eV
 added-field ion interaction         32.215258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28734E-01    rms(broyden)= 0.28734E-01
  rms(prec ) = 0.36606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0144
  2.8019  2.8019  1.1133  1.1133  0.3723  0.3723  0.1593  0.1593  1.1244  0.8887
  0.8887  0.7694  0.6224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.04191656
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.36626611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04058553
  PAW double counting   =     36090.22479664   -36173.49674189
  entropy T*S    EENTRO =        -0.00509725
  eigenvalues    EBANDS =     -4431.99036896
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08711359 eV

  energy without entropy =     -796.08201635  energy(sigma->0) =     -796.08456497


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




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


    POTLOK:  cpu time      1.3058: real time      1.3134
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time    225.7166: real time    227.6953
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      7.8324: real time      7.8873
    MIXING:  cpu time      0.0619: real time      0.0622
    --------------------------------------------
      LOOP:  cpu time    234.9339: real time    236.9755

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) : 0.5744756E-03  (-0.1619308E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8039994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715501     -0.801502 electrons x Angstroem
 Tr[quadrupol]     -2692.652854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056482 eV
 added-field ion interaction         32.229003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17913E-01    rms(broyden)= 0.17913E-01
  rms(prec ) = 0.22696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1403
  3.6752  3.6752  1.3942  1.3942  1.0074  1.0074  0.3723  0.3723  0.1593  0.1593
  0.7473  0.7473  0.6799  0.5729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.05561296
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.02258735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03813563
  PAW double counting   =     36090.08325900   -36173.35496888
  entropy T*S    EENTRO =        -0.00554367
  eigenvalues    EBANDS =     -4432.34450870
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08653912 eV

  energy without entropy =     -796.08099545  energy(sigma->0) =     -796.08376728


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




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


    POTLOK:  cpu time      1.3058: real time      1.3135
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time    236.8525: real time    238.9397
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      8.1782: real time      8.2333
    MIXING:  cpu time      0.0673: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time    246.4254: real time    248.5760

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.2479381E-03  (-0.1616587E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8052898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.714958     -0.800894 electrons x Angstroem
 Tr[quadrupol]     -2692.597330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056397 eV
 added-field ion interaction         32.204531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25283E-01    rms(broyden)= 0.25283E-01
  rms(prec ) = 0.32538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1569
  4.0790  4.0790  1.4539  1.4539  0.3723  0.3723  0.1593  0.1593  0.9091  0.9091
  0.8694  0.7383  0.7383  0.5299  0.5299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.03122653
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.68895928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03659705
  PAW double counting   =     36089.98264734   -36173.25426350
  entropy T*S    EENTRO =        -0.00532498
  eigenvalues    EBANDS =     -4432.65277210
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08678705 eV

  energy without entropy =     -796.08146207  energy(sigma->0) =     -796.08412456


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




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


    POTLOK:  cpu time      1.3127: real time      1.3265
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    233.7228: real time    235.7271
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      7.8315: real time      7.8955
    MIXING:  cpu time      0.0654: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time    242.9465: real time    245.0292

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) : 0.1878824E-03  (-0.2597253E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8047575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715128     -0.801084 electrons x Angstroem
 Tr[quadrupol]     -2692.570861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056423 eV
 added-field ion interaction         32.212170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21430E-01    rms(broyden)= 0.21430E-01
  rms(prec ) = 0.27520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2269
  4.6084  4.6084  1.6428  1.6428  0.3723  0.3723  0.1593  0.1593  0.8032  0.8032
  0.9098  0.9098  0.6910  0.6910  0.6807  0.5762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.03883912
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.54270587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03694214
  PAW double counting   =     36090.01381167   -36173.28535575
  entropy T*S    EENTRO =        -0.00549514
  eigenvalues    EBANDS =     -4432.80669724
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08659917 eV

  energy without entropy =     -796.08110403  energy(sigma->0) =     -796.08385160


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




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


    POTLOK:  cpu time      1.3060: real time      1.3125
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time    233.5406: real time    235.5091
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      7.8275: real time      7.8821
    MIXING:  cpu time      0.0664: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time    242.7595: real time    244.7897

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.6963626E-04  (-0.4421841E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8046603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715134     -0.801090 electrons x Angstroem
 Tr[quadrupol]     -2692.525543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056424 eV
 added-field ion interaction         32.212436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20272E-01    rms(broyden)= 0.20272E-01
  rms(prec ) = 0.26013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3750
  5.4149  5.4149  2.0582  2.0582  0.9546  0.9546  1.0366  1.0366  0.3723  0.3723
  0.1593  0.1593  0.8626  0.6917  0.6917  0.5682  0.5682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.03910385
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.29340150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03716840
  PAW double counting   =     36090.04429919   -36173.31577527
  entropy T*S    EENTRO =        -0.00557705
  eigenvalues    EBANDS =     -4433.05640905
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08652953 eV

  energy without entropy =     -796.08095249  energy(sigma->0) =     -796.08374101


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




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


    POTLOK:  cpu time      1.3043: real time      1.3113
    SETDIJ:  cpu time      0.0173: real time      0.0173
     EDDAV:  cpu time    232.0206: real time    234.0285
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      7.8053: real time      7.8725
    MIXING:  cpu time      0.0696: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time    241.2207: real time    243.3033

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.3432231E-03  (-0.1927649E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8027129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715589     -0.801600 electrons x Angstroem
 Tr[quadrupol]     -2692.416912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056496 eV
 added-field ion interaction         32.232946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41880E-02    rms(broyden)= 0.41877E-02
  rms(prec ) = 0.53165E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3606
  5.5487  5.5487  2.2010  2.2010  0.3723  0.3723  0.1593  0.1593  1.0088  1.0088
  0.9248  0.9248  0.8188  0.8188  0.6721  0.6721  0.5856  0.4941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.05954218
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.68188601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03688731
  PAW double counting   =     36090.05709128   -36173.32833499
  entropy T*S    EENTRO =        -0.00624066
  eigenvalues    EBANDS =     -4433.68730732
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08618631 eV

  energy without entropy =     -796.07994566  energy(sigma->0) =     -796.08306598


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




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


    POTLOK:  cpu time      1.2990: real time      1.3080
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time    263.8268: real time    266.1035
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      7.8229: real time      7.8782
    MIXING:  cpu time      0.0722: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time    273.0403: real time    275.3815

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) :-0.3588284E-05  (-0.7254873E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8027885 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715621     -0.801636 electrons x Angstroem
 Tr[quadrupol]     -2692.409414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056501 eV
 added-field ion interaction         32.234390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44231E-02    rms(broyden)= 0.44231E-02
  rms(prec ) = 0.55699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3458
  5.6804  5.6804  2.3115  2.3115  0.9615  0.9615  1.0372  1.0372  0.3723  0.3723
  0.1593  0.1593  0.6559  0.6559  0.7379  0.5748  0.5748  0.6634  0.6634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.06098143
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.65078226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03714602
  PAW double counting   =     36090.08035593   -36173.35154556
  entropy T*S    EENTRO =        -0.00622934
  eigenvalues    EBANDS =     -4433.72017801
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08618990 eV

  energy without entropy =     -796.07996056  energy(sigma->0) =     -796.08307523


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




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


    POTLOK:  cpu time      1.2981: real time      1.3056
    SETDIJ:  cpu time      0.0163: real time      0.0163
     EDDAV:  cpu time    212.5495: real time    214.4243
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      7.8368: real time      7.8961
    MIXING:  cpu time      0.0787: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time    221.7817: real time    223.7239

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.5770285E-05  (-0.9119688E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8026758 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715642     -0.801660 electrons x Angstroem
 Tr[quadrupol]     -2692.391024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056505 eV
 added-field ion interaction         32.235357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38698E-02    rms(broyden)= 0.38698E-02
  rms(prec ) = 0.48123E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3714
  5.7814  5.7814  2.3898  2.3898  1.0554  1.0554  0.3723  0.3723  0.1593  0.1593
  0.9042  0.9042  1.0135  1.0135  0.8220  0.8220  0.6651  0.6651  0.5747  0.5266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.06194460
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.56776478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03780115
  PAW double counting   =     36090.13759739   -36173.40881797
  entropy T*S    EENTRO =        -0.00625592
  eigenvalues    EBANDS =     -4433.80475049
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08618413 eV

  energy without entropy =     -796.07992821  energy(sigma->0) =     -796.08305617


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




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


    POTLOK:  cpu time      1.2965: real time      1.3054
    SETDIJ:  cpu time      0.0184: real time      0.0184
     EDDAV:  cpu time    207.7429: real time    209.5284
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      7.8350: real time      7.8954
    MIXING:  cpu time      0.0783: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time    216.9741: real time    218.8296

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.1264751E-05  (-0.1149558E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8029545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715499     -0.801500 electrons x Angstroem
 Tr[quadrupol]     -2692.360119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056482 eV
 added-field ion interaction         32.228900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58991E-02    rms(broyden)= 0.58991E-02
  rms(prec ) = 0.74642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3774
  5.8238  5.8238  2.4217  2.4217  1.6864  1.0475  1.0475  0.3723  0.3723  0.1593
  0.1593  0.9406  0.9406  0.8589  0.8589  0.6935  0.6935  0.7511  0.7511  0.5512
  0.5512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.05551071
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.41343321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03781989
  PAW double counting   =     36090.15164160   -36173.42283859
  entropy T*S    EENTRO =        -0.00621260
  eigenvalues    EBANDS =     -4433.95273509
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08618539 eV

  energy without entropy =     -796.07997280  energy(sigma->0) =     -796.08307909


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




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


    POTLOK:  cpu time      1.3001: real time      1.3069
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time    212.1349: real time    213.9807
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      7.8297: real time      7.8855
    MIXING:  cpu time      0.0846: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time    221.3663: real time    223.2753

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.1776985E-04  (-0.5140717E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8026550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715546     -0.801553 electrons x Angstroem
 Tr[quadrupol]     -2692.342106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056489 eV
 added-field ion interaction         32.231038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32252E-02    rms(broyden)= 0.32252E-02
  rms(prec ) = 0.40534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3830
  5.8502  5.8502  2.7162  2.7162  1.1578  1.1578  1.2311  1.2311  0.3723  0.3723
  0.1593  0.1593  0.9929  0.9929  0.8096  0.8096  0.7304  0.7304  0.6449  0.6449
  0.5800  0.5165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.05764059
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.31967220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03767176
  PAW double counting   =     36090.16093903   -36173.43208776
  entropy T*S    EENTRO =        -0.00630807
  eigenvalues    EBANDS =     -4434.04841286
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08616762 eV

  energy without entropy =     -796.07985955  energy(sigma->0) =     -796.08301359


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




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


    POTLOK:  cpu time      1.2973: real time      1.3044
    SETDIJ:  cpu time      0.0215: real time      0.0215
     EDDAV:  cpu time    209.1458: real time    211.1078
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      7.8055: real time      7.8603
    MIXING:  cpu time      0.0860: real time      0.0865
    --------------------------------------------
      LOOP:  cpu time    218.3588: real time    220.3832

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.2533809E-05  (-0.2231262E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8026396 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715517     -0.801519 electrons x Angstroem
 Tr[quadrupol]     -2692.326530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056485 eV
 added-field ion interaction         32.229697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30538E-02    rms(broyden)= 0.30538E-02
  rms(prec ) = 0.38412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3982
  5.8885  5.8885  2.9337  2.9337  1.5513  1.5513  1.0591  1.0591  0.3723  0.3723
  0.1593  0.1593  0.8299  0.8299  0.9676  0.9676  0.7421  0.7421  0.6718  0.6718
  0.7103  0.5593  0.5365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.05630415
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.25324030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03763115
  PAW double counting   =     36090.15872171   -36173.42985893
  entropy T*S    EENTRO =        -0.00631530
  eigenvalues    EBANDS =     -4434.11346946
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08616509 eV

  energy without entropy =     -796.07984979  energy(sigma->0) =     -796.08300744


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




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


    POTLOK:  cpu time      1.2987: real time      1.3058
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time    201.7961: real time    203.5100
       DOS:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time    203.1170: real time    204.8381

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1148728E-06  (-0.2875736E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8026396 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715429     -0.801421 electrons x Angstroem
 Tr[quadrupol]     -2692.300940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056471 eV
 added-field ion interaction         32.225749 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.05237059
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.14477196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03749795
  PAW double counting   =     36090.15476195   -36173.42588967
  entropy T*S    EENTRO =        -0.00629252
  eigenvalues    EBANDS =     -4434.21790320
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08616498 eV

  energy without entropy =     -796.07987246  energy(sigma->0) =     -796.08301872


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




 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 -61.8119       2 -58.8787       3 -58.1997       4 -61.2623       5 -60.9144
       6 -56.5071       7 -56.8464       8 -58.8787       9 -58.5389      10 -60.2347
      11 -56.5071      12 -56.8464      13 -60.5736      14 -58.5389      15 -57.1850
      16 -57.5231      17 -58.1997      18 -60.9144      19 -60.5736      20 -57.5231
      21 -57.8612      22 -57.1850      23 -56.1674      24 -57.8612      25 -55.8275
      26 -55.4903      27 -60.2347      28 -59.5579      29 -59.2185      30 -59.8964
      31 -61.8119      32 -61.2623      33 -55.4903      34 -55.0858      35 -59.8964
      36 -55.0858      37 -59.5579      38 -59.2185      39 -55.8275      40 -56.1674
      41 -44.3307      42 -41.9566      43 -41.6178      44 -43.3147      45 -42.6358
      46 -42.2960      47 -41.9566      48 -43.3147      49 -42.9756      50 -42.2960
      51 -43.6532      52 -43.9914      53 -42.9756      54 -43.9914      55 -42.6358
      56 -40.9417      57 -39.9245      58 -39.2437      59 -39.5845      60 -39.9245
      61 -45.0269      62 -44.6722      63 -38.7702      64 -45.0269      65 -45.9168
      66 -40.2641      67 -40.2641      68 -40.6033      69 -38.7702      70 -45.9168
      71 -40.6033      72 -40.9417      73 -44.6722      74 -44.3307      75 -43.6532
      76 -41.2797      77 -41.2797      78 -41.6178      79 -39.2437      80 -39.5845
      81 -74.1613      82 -74.8491      83 -74.1613      84 -73.8223      85 -73.8223
      86 -74.5019      87 -74.5019      88 -74.8491      89 -73.4841      90 -71.7873
      91 -73.1455      92 -68.6902      93 -68.6902      94 -69.0806      95 -69.0806
      96 -69.4151      97 -69.4151      98 -69.7551      99 -69.7551     100 -70.0948
     101 -70.0948     102 -70.4341     103 -70.4341     104 -70.7726     105 -70.7726
     106 -71.1107     107 -71.1107     108 -71.4488     109 -71.4488     110 -71.7873
     111 -75.3078     112 -72.1266     113 -72.1266     114 -72.4664     115 -72.4664
     116 -72.8062     117 -72.8062     118 -73.1455     119 -73.4841     120 -75.3078
 
 
 
 E-fermi :  -3.2462     XC(G=0):  -4.6403     alpha+bet : -3.1374

 Fermi energy:        -3.2462156231

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5621      2.00000
      2     -24.4263      2.00000
      3     -24.0718      2.00000
      4     -23.9391      2.00000
      5     -23.7228      2.00000
      6     -23.5917      2.00000
      7     -23.3820      2.00000
      8     -23.2511      2.00000
      9     -23.0431      2.00000
     10     -22.9122      2.00000
     11     -22.7049      2.00000
     12     -22.5739      2.00000
     13     -22.3663      2.00000
     14     -22.2354      2.00000
     15     -22.0270      2.00000
     16     -21.8960      2.00000
     17     -21.6872      2.00000
     18     -21.5562      2.00000
     19     -21.3474      2.00000
     20     -21.2164      2.00000
     21     -21.0081      2.00000
     22     -20.8772      2.00000
     23     -20.6696      2.00000
     24     -20.5386      2.00000
     25     -20.3315      2.00000
     26     -20.2006      2.00000
     27     -19.9935      2.00000
     28     -19.8625      2.00000
     29     -19.6549      2.00000
     30     -19.5239      2.00000
     31     -19.3156      2.00000
     32     -19.1846      2.00000
     33     -18.9758      2.00000
     34     -18.8449      2.00000
     35     -18.6359      2.00000
     36     -18.5050      2.00000
     37     -18.2957      2.00000
     38     -18.1665      2.00000
     39     -17.8646      2.00000
     40     -17.7528      2.00000
     41     -16.2296      2.00000
     42     -16.2155      2.00000
     43     -15.6280      2.00000
     44     -15.6080      2.00000
     45     -15.2485      2.00000
     46     -15.2224      2.00000
     47     -14.9025      2.00000
     48     -14.8752      2.00000
     49     -14.5627      2.00000
     50     -14.5352      2.00000
     51     -14.2242      2.00000
     52     -14.1966      2.00000
     53     -13.8856      2.00000
     54     -13.8580      2.00000
     55     -13.5464      2.00000
     56     -13.5188      2.00000
     57     -13.2068      2.00000
     58     -13.1792      2.00000
     59     -12.8671      2.00000
     60     -12.8395      2.00000
     61     -12.5278      2.00000
     62     -12.5002      2.00000
     63     -12.1890      2.00000
     64     -12.1615      2.00000
     65     -11.8508      2.00000
     66     -11.8233      2.00000
     67     -11.5127      2.00000
     68     -11.4851      2.00000
     69     -11.1910      2.00000
     70     -11.1741      2.00000
     71     -11.1465      2.00000
     72     -10.9699      2.00000
     73     -10.8534      2.00000
     74     -10.8350      2.00000
     75     -10.8074      2.00000
     76     -10.6529      2.00000
     77     -10.5156      2.00000
     78     -10.4954      2.00000
     79     -10.4681      2.00000
     80     -10.4677      2.00000
     81     -10.2978      2.00000
     82     -10.2296      2.00000
     83     -10.1539      2.00000
     84     -10.1419      2.00000
     85     -10.1257      2.00000
     86     -10.0907      2.00000
     87     -10.0882      2.00000
     88      -9.9976      2.00000
     89      -9.9341      2.00000
     90      -9.8336      2.00000
     91      -9.7909      2.00000
     92      -9.7569      2.00000
     93      -9.7545      2.00000
     94      -9.6369      2.00000
     95      -9.5925      2.00000
     96      -9.5863      2.00000
     97      -9.5788      2.00000
     98      -9.4792      2.00000
     99      -9.4143      2.00000
    100      -9.2950      2.00000
    101      -9.2812      2.00000
    102      -9.2536      2.00000
    103      -9.2352      2.00000
    104      -9.2209      2.00000
    105      -9.2201      2.00000
    106      -9.1381      2.00000
    107      -9.0755      2.00000
    108      -8.9559      2.00000
    109      -8.9147      2.00000
    110      -8.8942      2.00000
    111      -8.8793      2.00000
    112      -8.7992      2.00000
    113      -8.7367      2.00000
    114      -8.6175      2.00000
    115      -8.5755      2.00000
    116      -8.5553      2.00000
    117      -8.5402      2.00000
    118      -8.4604      2.00000
    119      -8.3974      2.00000
    120      -8.2789      2.00000
    121      -8.2360      2.00000
    122      -8.2170      2.00000
    123      -8.2019      2.00000
    124      -8.1212      2.00000
    125      -8.0578      2.00000
    126      -7.9396      2.00000
    127      -7.8965      2.00000
    128      -7.8784      2.00000
    129      -7.8633      2.00000
    130      -7.7817      2.00000
    131      -7.7182      2.00000
    132      -7.5999      2.00000
    133      -7.5574      2.00000
    134      -7.5391      2.00000
    135      -7.5240      2.00000
    136      -7.4422      2.00000
    137      -7.3792      2.00000
    138      -7.2601      2.00000
    139      -7.2187      2.00000
    140      -7.1993      2.00000
    141      -7.1843      2.00000
    142      -7.1030      2.00000
    143      -7.0406      2.00000
    144      -6.9209      2.00000
    145      -6.8804      2.00000
    146      -6.8595      2.00000
    147      -6.8445      2.00000
    148      -6.7644      2.00000
    149      -6.7023      2.00000
    150      -6.5823      2.00000
    151      -6.5420      2.00000
    152      -6.5203      2.00000
    153      -6.5053      2.00000
    154      -6.4260      2.00000
    155      -6.3640      2.00000
    156      -6.2442      2.00000
    157      -6.2033      2.00000
    158      -6.1817      2.00000
    159      -6.1667      2.00000
    160      -6.0876      2.00000
    161      -6.0252      2.00000
    162      -5.9061      2.00000
    163      -5.8637      2.00000
    164      -5.8437      2.00000
    165      -5.8286      2.00000
    166      -5.7488      2.00000
    167      -5.6859      2.00000
    168      -5.5675      2.00000
    169      -5.5199      2.00000
    170      -5.5056      2.00000
    171      -5.4904      2.00000
    172      -5.4088      2.00000
    173      -5.3443      2.00000
    174      -5.2282      2.00000
    175      -5.1670      2.00000
    176      -5.1556      2.00000
    177      -5.1517      2.00000
    178      -5.0614      2.00000
    179      -4.9882      2.00000
    180      -4.8885      2.00000
    181      -4.8277      2.00000
    182      -4.8116      2.00000
    183      -4.7633      2.00000
    184      -4.6501      2.00000
    185      -4.5666      2.00000
    186      -4.5474      2.00000
    187      -4.4880      2.00000
    188      -4.4682      2.00000
    189      -4.3324      2.00000
    190      -4.1866      2.00000
    191      -4.1478      2.00000
    192      -4.1345      2.00000
    193      -3.9748      2.00000
    194      -3.8083      2.00000
    195      -3.7992      2.00000
    196      -3.7076      2.00000
    197      -3.5954      2.00000
    198      -3.4599      2.00000
    199      -3.3640      2.00000
    200      -3.2375      0.53702
    201      -3.2234      0.10632
    202      -2.9402      0.00000
    203      -2.5317      0.00000
    204      -2.2891      0.00000
    205      -2.2724      0.00000
    206      -1.9926      0.00000
    207      -1.9802      0.00000
    208      -1.9726      0.00000
    209      -1.7287      0.00000
    210      -1.6511      0.00000
    211      -1.4613      0.00000
    212      -1.4054      0.00000
    213      -1.3744      0.00000
    214      -1.3330      0.00000
    215      -1.3116      0.00000
    216      -1.2635      0.00000
    217      -1.0332      0.00000
    218      -0.9732      0.00000
    219      -0.9538      0.00000
    220      -0.8925      0.00000
    221      -0.8267      0.00000
    222      -0.7456      0.00000
    223      -0.6942      0.00000
    224      -0.6345      0.00000
    225      -0.5424      0.00000
    226      -0.5243      0.00000
    227      -0.3559      0.00000
    228      -0.2953      0.00000
    229      -0.1883      0.00000
    230      -0.1800      0.00000
    231      -0.0756      0.00000
    232      -0.0173      0.00000
    233       0.0444      0.00000
    234       0.1539      0.00000
    235       0.1596      0.00000
    236       0.3220      0.00000
    237       0.3388      0.00000
    238       0.3841      0.00000
    239       0.4933      0.00000
    240       0.4986      0.00000
    241       0.6618      0.00000
    242       0.7234      0.00000
    243       0.7452      0.00000
    244       0.8322      0.00000
    245       0.8377      0.00000
    246       0.9542      0.00000
    247       0.9775      0.00000
    248       1.0015      0.00000
    249       1.0620      0.00000
    250       1.1711      0.00000
    251       1.1771      0.00000
    252       1.3408      0.00000
    253       1.3914      0.00000
    254       1.4001      0.00000
    255       1.4242      0.00000
    256       1.5100      0.00000
    257       1.5165      0.00000
    258       1.5185      0.00000
    259       1.6794      0.00000
    260       1.7030      0.00000
    261       1.7383      0.00000
    262       1.7791      0.00000
    263       1.8494      0.00000
    264       1.8556      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5396      2.00000
      2     -24.4295      2.00000
      3     -24.0500      2.00000
      4     -23.9424      2.00000
      5     -23.7016      2.00000
      6     -23.5953      2.00000
      7     -23.3608      2.00000
      8     -23.2546      2.00000
      9     -23.0219      2.00000
     10     -22.9157      2.00000
     11     -22.6837      2.00000
     12     -22.5775      2.00000
     13     -22.3451      2.00000
     14     -22.2389      2.00000
     15     -22.0058      2.00000
     16     -21.8996      2.00000
     17     -21.6659      2.00000
     18     -21.5597      2.00000
     19     -21.3261      2.00000
     20     -21.2199      2.00000
     21     -20.9869      2.00000
     22     -20.8807      2.00000
     23     -20.6484      2.00000
     24     -20.5421      2.00000
     25     -20.3103      2.00000
     26     -20.2041      2.00000
     27     -19.9722      2.00000
     28     -19.8660      2.00000
     29     -19.6336      2.00000
     30     -19.5274      2.00000
     31     -19.2944      2.00000
     32     -19.1882      2.00000
     33     -18.9546      2.00000
     34     -18.8484      2.00000
     35     -18.6147      2.00000
     36     -18.5085      2.00000
     37     -18.2749      2.00000
     38     -18.1702      2.00000
     39     -17.8469      2.00000
     40     -17.7563      2.00000
     41     -16.2020      2.00000
     42     -16.1919      2.00000
     43     -15.6025      2.00000
     44     -15.5833      2.00000
     45     -15.2243      2.00000
     46     -15.1999      2.00000
     47     -14.8787      2.00000
     48     -14.8531      2.00000
     49     -14.5389      2.00000
     50     -14.5133      2.00000
     51     -14.2004      2.00000
     52     -14.1747      2.00000
     53     -13.8618      2.00000
     54     -13.8361      2.00000
     55     -13.5226      2.00000
     56     -13.4969      2.00000
     57     -13.1830      2.00000
     58     -13.1573      2.00000
     59     -12.8433      2.00000
     60     -12.8176      2.00000
     61     -12.5039      2.00000
     62     -12.4783      2.00000
     63     -12.1652      2.00000
     64     -12.1395      2.00000
     65     -11.8270      2.00000
     66     -11.8013      2.00000
     67     -11.4889      2.00000
     68     -11.4632      2.00000
     69     -11.1660      2.00000
     70     -11.1503      2.00000
     71     -11.1246      2.00000
     72     -11.0105      2.00000
     73     -10.8112      2.00000
     74     -10.8000      2.00000
     75     -10.7855      2.00000
     76     -10.6680      2.00000
     77     -10.5998      2.00000
     78     -10.5091      2.00000
     79     -10.4715      2.00000
     80     -10.4458      2.00000
     81     -10.2677      2.00000
     82     -10.2447      2.00000
     83     -10.2181      2.00000
     84     -10.2095      2.00000
     85     -10.1303      2.00000
     86     -10.1045      2.00000
     87     -10.1040      2.00000
     88     -10.0925      2.00000
     89      -9.8911      2.00000
     90      -9.8335      2.00000
     91      -9.7996      2.00000
     92      -9.7683      2.00000
     93      -9.7371      2.00000
     94      -9.7063      2.00000
     95      -9.7060      2.00000
     96      -9.6785      2.00000
     97      -9.5504      2.00000
     98      -9.4879      2.00000
     99      -9.4540      2.00000
    100      -9.3585      2.00000
    101      -9.3453      2.00000
    102      -9.3236      2.00000
    103      -9.2585      2.00000
    104      -9.2115      2.00000
    105      -9.2048      2.00000
    106      -9.1481      2.00000
    107      -9.1144      2.00000
    108      -9.0186      2.00000
    109      -9.0032      2.00000
    110      -8.9825      2.00000
    111      -8.8727      2.00000
    112      -8.8093      2.00000
    113      -8.7755      2.00000
    114      -8.6800      2.00000
    115      -8.6641      2.00000
    116      -8.6435      2.00000
    117      -8.5336      2.00000
    118      -8.4706      2.00000
    119      -8.4363      2.00000
    120      -8.3412      2.00000
    121      -8.3256      2.00000
    122      -8.3052      2.00000
    123      -8.1941      2.00000
    124      -8.1314      2.00000
    125      -8.0969      2.00000
    126      -8.0020      2.00000
    127      -7.9869      2.00000
    128      -7.9665      2.00000
    129      -7.8545      2.00000
    130      -7.7918      2.00000
    131      -7.7574      2.00000
    132      -7.6624      2.00000
    133      -7.6476      2.00000
    134      -7.6272      2.00000
    135      -7.5153      2.00000
    136      -7.4523      2.00000
    137      -7.4182      2.00000
    138      -7.3228      2.00000
    139      -7.3079      2.00000
    140      -7.2874      2.00000
    141      -7.1766      2.00000
    142      -7.1131      2.00000
    143      -7.0795      2.00000
    144      -6.9837      2.00000
    145      -6.9684      2.00000
    146      -6.9477      2.00000
    147      -6.8382      2.00000
    148      -6.7745      2.00000
    149      -6.7410      2.00000
    150      -6.6451      2.00000
    151      -6.6292      2.00000
    152      -6.6085      2.00000
    153      -6.4999      2.00000
    154      -6.4361      2.00000
    155      -6.4026      2.00000
    156      -6.3068      2.00000
    157      -6.2906      2.00000
    158      -6.2700      2.00000
    159      -6.1613      2.00000
    160      -6.0978      2.00000
    161      -6.0640      2.00000
    162      -5.9685      2.00000
    163      -5.9524      2.00000
    164      -5.9319      2.00000
    165      -5.8218      2.00000
    166      -5.7589      2.00000
    167      -5.7248      2.00000
    168      -5.6295      2.00000
    169      -5.6141      2.00000
    170      -5.5937      2.00000
    171      -5.4787      2.00000
    172      -5.4181      2.00000
    173      -5.3835      2.00000
    174      -5.2887      2.00000
    175      -5.2747      2.00000
    176      -5.2549      2.00000
    177      -5.1221      2.00000
    178      -5.0668      2.00000
    179      -5.0296      2.00000
    180      -4.9416      2.00000
    181      -4.9313      2.00000
    182      -4.9144      2.00000
    183      -4.7573      2.00000
    184      -4.6705      2.00000
    185      -4.6405      2.00000
    186      -4.5803      2.00000
    187      -4.5554      2.00000
    188      -4.5469      2.00000
    189      -4.3480      2.00000
    190      -4.2682      2.00000
    191      -4.2528      2.00000
    192      -4.2365      2.00000
    193      -3.9493      2.00000
    194      -3.9250      2.00000
    195      -3.8780      2.00000
    196      -3.7228      2.00000
    197      -3.6583      2.00000
    198      -3.3708      2.00000
    199      -3.3335      2.00000
    200      -3.2793      1.98054
    201      -3.2557      1.49660
    202      -2.7677      0.00000
    203      -2.5990      0.00000
    204      -2.3787      0.00000
    205      -2.2906      0.00000
    206      -2.0240      0.00000
    207      -1.9866      0.00000
    208      -1.8358      0.00000
    209      -1.8159      0.00000
    210      -1.7109      0.00000
    211      -1.6291      0.00000
    212      -1.4697      0.00000
    213      -1.3518      0.00000
    214      -1.2875      0.00000
    215      -1.1980      0.00000
    216      -1.1285      0.00000
    217      -1.0882      0.00000
    218      -0.9638      0.00000
    219      -0.9486      0.00000
    220      -0.8905      0.00000
    221      -0.7989      0.00000
    222      -0.7897      0.00000
    223      -0.7454      0.00000
    224      -0.6101      0.00000
    225      -0.6091      0.00000
    226      -0.4510      0.00000
    227      -0.4239      0.00000
    228      -0.3751      0.00000
    229      -0.2714      0.00000
    230      -0.2664      0.00000
    231      -0.1120      0.00000
    232      -0.0815      0.00000
    233       0.0680      0.00000
    234       0.0732      0.00000
    235       0.2276      0.00000
    236       0.2580      0.00000
    237       0.2924      0.00000
    238       0.4078      0.00000
    239       0.4123      0.00000
    240       0.5673      0.00000
    241       0.5973      0.00000
    242       0.6538      0.00000
    243       0.7474      0.00000
    244       0.7515      0.00000
    245       0.9066      0.00000
    246       0.9364      0.00000
    247       1.0583      0.00000
    248       1.0865      0.00000
    249       1.0906      0.00000
    250       1.2454      0.00000
    251       1.2756      0.00000
    252       1.3173      0.00000
    253       1.3321      0.00000
    254       1.4249      0.00000
    255       1.4297      0.00000
    256       1.5477      0.00000
    257       1.5837      0.00000
    258       1.6145      0.00000
    259       1.7274      0.00000
    260       1.7631      0.00000
    261       1.7686      0.00000
    262       1.7803      0.00000
    263       1.9219      0.00000
    264       1.9534      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4899      2.00000
      2     -24.4477      2.00000
      3     -24.0019      2.00000
      4     -23.9607      2.00000
      5     -23.6544      2.00000
      6     -23.6136      2.00000
      7     -23.3137      2.00000
      8     -23.2729      2.00000
      9     -22.9747      2.00000
     10     -22.9340      2.00000
     11     -22.6365      2.00000
     12     -22.5958      2.00000
     13     -22.2979      2.00000
     14     -22.2572      2.00000
     15     -21.9586      2.00000
     16     -21.9179      2.00000
     17     -21.6188      2.00000
     18     -21.5781      2.00000
     19     -21.2790      2.00000
     20     -21.2383      2.00000
     21     -20.9397      2.00000
     22     -20.8990      2.00000
     23     -20.6012      2.00000
     24     -20.5605      2.00000
     25     -20.2632      2.00000
     26     -20.2224      2.00000
     27     -19.9251      2.00000
     28     -19.8844      2.00000
     29     -19.5865      2.00000
     30     -19.5458      2.00000
     31     -19.2472      2.00000
     32     -19.2065      2.00000
     33     -18.9075      2.00000
     34     -18.8667      2.00000
     35     -18.5676      2.00000
     36     -18.5268      2.00000
     37     -18.2287      2.00000
     38     -18.1885      2.00000
     39     -17.8076      2.00000
     40     -17.7729      2.00000
     41     -16.1562      2.00000
     42     -16.1532      2.00000
     43     -15.5563      2.00000
     44     -15.5469      2.00000
     45     -15.1794      2.00000
     46     -15.1678      2.00000
     47     -14.8341      2.00000
     48     -14.8221      2.00000
     49     -14.4944      2.00000
     50     -14.4824      2.00000
     51     -14.1559      2.00000
     52     -14.1438      2.00000
     53     -13.8173      2.00000
     54     -13.8052      2.00000
     55     -13.4781      2.00000
     56     -13.4661      2.00000
     57     -13.1385      2.00000
     58     -13.1264      2.00000
     59     -12.7988      2.00000
     60     -12.7867      2.00000
     61     -12.4594      2.00000
     62     -12.4474      2.00000
     63     -12.1207      2.00000
     64     -12.1087      2.00000
     65     -11.7825      2.00000
     66     -11.7705      2.00000
     67     -11.4444      2.00000
     68     -11.4323      2.00000
     69     -11.1575      2.00000
     70     -11.1086      2.00000
     71     -11.1059      2.00000
     72     -11.0938      2.00000
     73     -10.7667      2.00000
     74     -10.7547      2.00000
     75     -10.7455      2.00000
     76     -10.6820      2.00000
     77     -10.6607      2.00000
     78     -10.5443      2.00000
     79     -10.4660      2.00000
     80     -10.4380      2.00000
     81     -10.4271      2.00000
     82     -10.4150      2.00000
     83     -10.2175      2.00000
     84     -10.1608      2.00000
     85     -10.1463      2.00000
     86     -10.1230      2.00000
     87     -10.0860      2.00000
     88     -10.0737      2.00000
     89      -9.9968      2.00000
     90      -9.9433      2.00000
     91      -9.8230      2.00000
     92      -9.7788      2.00000
     93      -9.7706      2.00000
     94      -9.7642      2.00000
     95      -9.7250      2.00000
     96      -9.7107      2.00000
     97      -9.6267      2.00000
     98      -9.5793      2.00000
     99      -9.4729      2.00000
    100      -9.4328      2.00000
    101      -9.4279      2.00000
    102      -9.4198      2.00000
    103      -9.2829      2.00000
    104      -9.2364      2.00000
    105      -9.2121      2.00000
    106      -9.1888      2.00000
    107      -9.1327      2.00000
    108      -9.0928      2.00000
    109      -9.0887      2.00000
    110      -9.0803      2.00000
    111      -8.9435      2.00000
    112      -8.8972      2.00000
    113      -8.7939      2.00000
    114      -8.7538      2.00000
    115      -8.7500      2.00000
    116      -8.7416      2.00000
    117      -8.6047      2.00000
    118      -8.5587      2.00000
    119      -8.4551      2.00000
    120      -8.4148      2.00000
    121      -8.4109      2.00000
    122      -8.4028      2.00000
    123      -8.2658      2.00000
    124      -8.2200      2.00000
    125      -8.1159      2.00000
    126      -8.0756      2.00000
    127      -8.0716      2.00000
    128      -8.0635      2.00000
    129      -7.9265      2.00000
    130      -7.8807      2.00000
    131      -7.7764      2.00000
    132      -7.7363      2.00000
    133      -7.7321      2.00000
    134      -7.7239      2.00000
    135      -7.5870      2.00000
    136      -7.5410      2.00000
    137      -7.4369      2.00000
    138      -7.3970      2.00000
    139      -7.3928      2.00000
    140      -7.3845      2.00000
    141      -7.2476      2.00000
    142      -7.2014      2.00000
    143      -7.0978      2.00000
    144      -7.0581      2.00000
    145      -7.0539      2.00000
    146      -7.0454      2.00000
    147      -6.9086      2.00000
    148      -6.8622      2.00000
    149      -6.7591      2.00000
    150      -6.7195      2.00000
    151      -6.7154      2.00000
    152      -6.7068      2.00000
    153      -6.5700      2.00000
    154      -6.5237      2.00000
    155      -6.4208      2.00000
    156      -6.3809      2.00000
    157      -6.3771      2.00000
    158      -6.3685      2.00000
    159      -6.2317      2.00000
    160      -6.1855      2.00000
    161      -6.0824      2.00000
    162      -6.0423      2.00000
    163      -6.0385      2.00000
    164      -6.0301      2.00000
    165      -5.8932      2.00000
    166      -5.8473      2.00000
    167      -5.7434      2.00000
    168      -5.7030      2.00000
    169      -5.6989      2.00000
    170      -5.6912      2.00000
    171      -5.5539      2.00000
    172      -5.5084      2.00000
    173      -5.4023      2.00000
    174      -5.3601      2.00000
    175      -5.3561      2.00000
    176      -5.3483      2.00000
    177      -5.2112      2.00000
    178      -5.1681      2.00000
    179      -5.0575      2.00000
    180      -5.0143      2.00000
    181      -4.9999      2.00000
    182      -4.9731      2.00000
    183      -4.8578      2.00000
    184      -4.8227      2.00000
    185      -4.7090      2.00000
    186      -4.6687      2.00000
    187      -4.6016      2.00000
    188      -4.5024      2.00000
    189      -4.4954      2.00000
    190      -4.4350      2.00000
    191      -4.3166      2.00000
    192      -4.2836      2.00000
    193      -4.1674      2.00000
    194      -4.1091      2.00000
    195      -3.8348      2.00000
    196      -3.7712      2.00000
    197      -3.6722      2.00000
    198      -3.4941      2.00000
    199      -3.3895      2.00000
    200      -3.3890      2.00000
    201      -3.0580      0.00000
    202      -2.9041      0.00000
    203      -2.6514      0.00000
    204      -2.5532      0.00000
    205      -2.1892      0.00000
    206      -2.0704      0.00000
    207      -2.0638      0.00000
    208      -1.9607      0.00000
    209      -1.7422      0.00000
    210      -1.6740      0.00000
    211      -1.5545      0.00000
    212      -1.5146      0.00000
    213      -1.3807      0.00000
    214      -1.3238      0.00000
    215      -1.3000      0.00000
    216      -1.1919      0.00000
    217      -1.1122      0.00000
    218      -1.0187      0.00000
    219      -0.9835      0.00000
    220      -0.8475      0.00000
    221      -0.7576      0.00000
    222      -0.6797      0.00000
    223      -0.6446      0.00000
    224      -0.6246      0.00000
    225      -0.5077      0.00000
    226      -0.4158      0.00000
    227      -0.3409      0.00000
    228      -0.3057      0.00000
    229      -0.1684      0.00000
    230      -0.0765      0.00000
    231      -0.0348      0.00000
    232      -0.0020      0.00000
    233       0.0337      0.00000
    234       0.1287      0.00000
    235       0.1709      0.00000
    236       0.2625      0.00000
    237       0.3374      0.00000
    238       0.3733      0.00000
    239       0.5103      0.00000
    240       0.5592      0.00000
    241       0.6017      0.00000
    242       0.6736      0.00000
    243       0.6770      0.00000
    244       0.7127      0.00000
    245       0.8495      0.00000
    246       0.8746      0.00000
    247       0.9411      0.00000
    248       1.0164      0.00000
    249       1.0517      0.00000
    250       1.1884      0.00000
    251       1.2804      0.00000
    252       1.3553      0.00000
    253       1.3841      0.00000
    254       1.3902      0.00000
    255       1.5269      0.00000
    256       1.6193      0.00000
    257       1.6937      0.00000
    258       1.7118      0.00000
    259       1.7284      0.00000
    260       1.8026      0.00000
    261       1.8655      0.00000
    262       1.9068      0.00000
    263       2.0037      0.00000
    264       2.0353      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5494      2.00000
      2     -24.4395      2.00000
      3     -24.0594      2.00000
      4     -23.9520      2.00000
      5     -23.7106      2.00000
      6     -23.6046      2.00000
      7     -23.3698      2.00000
      8     -23.2639      2.00000
      9     -23.0309      2.00000
     10     -22.9250      2.00000
     11     -22.6927      2.00000
     12     -22.5867      2.00000
     13     -22.3541      2.00000
     14     -22.2482      2.00000
     15     -22.0148      2.00000
     16     -21.9088      2.00000
     17     -21.6749      2.00000
     18     -21.5690      2.00000
     19     -21.3352      2.00000
     20     -21.2292      2.00000
     21     -20.9959      2.00000
     22     -20.8900      2.00000
     23     -20.6574      2.00000
     24     -20.5514      2.00000
     25     -20.3193      2.00000
     26     -20.2134      2.00000
     27     -19.9812      2.00000
     28     -19.8753      2.00000
     29     -19.6426      2.00000
     30     -19.5367      2.00000
     31     -19.3034      2.00000
     32     -19.1974      2.00000
     33     -18.9636      2.00000
     34     -18.8577      2.00000
     35     -18.6237      2.00000
     36     -18.5178      2.00000
     37     -18.2836      2.00000
     38     -18.1792      2.00000
     39     -17.8541      2.00000
     40     -17.7637      2.00000
     41     -16.2247      2.00000
     42     -16.2133      2.00000
     43     -15.6235      2.00000
     44     -15.6070      2.00000
     45     -15.2447      2.00000
     46     -15.2235      2.00000
     47     -14.8990      2.00000
     48     -14.8767      2.00000
     49     -14.5592      2.00000
     50     -14.5368      2.00000
     51     -14.2206      2.00000
     52     -14.1982      2.00000
     53     -13.8821      2.00000
     54     -13.8596      2.00000
     55     -13.5429      2.00000
     56     -13.5204      2.00000
     57     -13.2033      2.00000
     58     -13.1808      2.00000
     59     -12.8636      2.00000
     60     -12.8411      2.00000
     61     -12.5242      2.00000
     62     -12.5018      2.00000
     63     -12.1855      2.00000
     64     -12.1631      2.00000
     65     -11.8473      2.00000
     66     -11.8248      2.00000
     67     -11.5091      2.00000
     68     -11.4867      2.00000
     69     -11.2279      2.00000
     70     -11.1706      2.00000
     71     -11.1481      2.00000
     72     -11.0250      2.00000
     73     -10.8315      2.00000
     74     -10.8090      2.00000
     75     -10.7532      2.00000
     76     -10.6564      2.00000
     77     -10.5093      2.00000
     78     -10.4918      2.00000
     79     -10.4781      2.00000
     80     -10.4693      2.00000
     81     -10.2693      2.00000
     82     -10.1986      2.00000
     83     -10.1772      2.00000
     84     -10.1505      2.00000
     85     -10.1347      2.00000
     86     -10.1276      2.00000
     87     -10.1022      2.00000
     88      -9.9612      2.00000
     89      -9.9121      2.00000
     90      -9.7880      2.00000
     91      -9.7842      2.00000
     92      -9.7780      2.00000
     93      -9.7605      2.00000
     94      -9.6394      2.00000
     95      -9.6288      2.00000
     96      -9.6013      2.00000
     97      -9.5691      2.00000
     98      -9.4362      2.00000
     99      -9.4344      2.00000
    100      -9.2807      2.00000
    101      -9.2775      2.00000
    102      -9.2766      2.00000
    103      -9.2595      2.00000
    104      -9.2296      2.00000
    105      -9.2279      2.00000
    106      -9.0971      2.00000
    107      -9.0942      2.00000
    108      -8.9391      2.00000
    109      -8.9356      2.00000
    110      -8.9204      2.00000
    111      -8.8908      2.00000
    112      -8.7582      2.00000
    113      -8.7553      2.00000
    114      -8.6000      2.00000
    115      -8.5966      2.00000
    116      -8.5820      2.00000
    117      -8.5516      2.00000
    118      -8.4189      2.00000
    119      -8.4165      2.00000
    120      -8.2616      2.00000
    121      -8.2583      2.00000
    122      -8.2434      2.00000
    123      -8.2122      2.00000
    124      -8.0794      2.00000
    125      -8.0772      2.00000
    126      -7.9230      2.00000
    127      -7.9198      2.00000
    128      -7.9041      2.00000
    129      -7.8728      2.00000
    130      -7.7400      2.00000
    131      -7.7377      2.00000
    132      -7.5837      2.00000
    133      -7.5804      2.00000
    134      -7.5644      2.00000
    135      -7.5336      2.00000
    136      -7.4009      2.00000
    137      -7.3983      2.00000
    138      -7.2440      2.00000
    139      -7.2406      2.00000
    140      -7.2246      2.00000
    141      -7.1948      2.00000
    142      -7.0622      2.00000
    143      -7.0592      2.00000
    144      -6.9043      2.00000
    145      -6.9009      2.00000
    146      -6.8854      2.00000
    147      -6.8564      2.00000
    148      -6.7239      2.00000
    149      -6.7206      2.00000
    150      -6.5651      2.00000
    151      -6.5616      2.00000
    152      -6.5468      2.00000
    153      -6.5180      2.00000
    154      -6.3855      2.00000
    155      -6.3822      2.00000
    156      -6.2265      2.00000
    157      -6.2231      2.00000
    158      -6.2087      2.00000
    159      -6.1793      2.00000
    160      -6.0467      2.00000
    161      -6.0438      2.00000
    162      -5.8884      2.00000
    163      -5.8850      2.00000
    164      -5.8706      2.00000
    165      -5.8395      2.00000
    166      -5.7073      2.00000
    167      -5.7046      2.00000
    168      -5.5502      2.00000
    169      -5.5469      2.00000
    170      -5.5320      2.00000
    171      -5.4946      2.00000
    172      -5.3650      2.00000
    173      -5.3627      2.00000
    174      -5.2111      2.00000
    175      -5.2083      2.00000
    176      -5.1927      2.00000
    177      -5.1288      2.00000
    178      -5.0098      2.00000
    179      -5.0048      2.00000
    180      -4.8696      2.00000
    181      -4.8690      2.00000
    182      -4.8530      2.00000
    183      -4.7349      2.00000
    184      -4.5951      2.00000
    185      -4.5844      2.00000
    186      -4.5293      2.00000
    187      -4.5150      2.00000
    188      -4.5120      2.00000
    189      -4.3080      2.00000
    190      -4.1959      2.00000
    191      -4.1891      2.00000
    192      -4.1522      2.00000
    193      -3.9263      2.00000
    194      -3.8670      2.00000
    195      -3.8392      2.00000
    196      -3.7102      2.00000
    197      -3.5634      2.00000
    198      -3.3650      2.00000
    199      -3.3440      2.00000
    200      -3.2740      1.95086
    201      -3.2555      1.48769
    202      -2.9020      0.00000
    203      -2.3737      0.00000
    204      -2.2258      0.00000
    205      -2.1878      0.00000
    206      -1.9856      0.00000
    207      -1.9550      0.00000
    208      -1.8798      0.00000
    209      -1.6762      0.00000
    210      -1.5362      0.00000
    211      -1.4082      0.00000
    212      -1.3562      0.00000
    213      -1.3216      0.00000
    214      -1.3174      0.00000
    215      -1.1967      0.00000
    216      -1.1390      0.00000
    217      -1.1058      0.00000
    218      -0.9756      0.00000
    219      -0.9262      0.00000
    220      -0.9179      0.00000
    221      -0.8583      0.00000
    222      -0.6365      0.00000
    223      -0.6263      0.00000
    224      -0.5635      0.00000
    225      -0.5625      0.00000
    226      -0.5197      0.00000
    227      -0.2981      0.00000
    228      -0.2206      0.00000
    229      -0.2171      0.00000
    230      -0.1804      0.00000
    231      -0.0267      0.00000
    232       0.0405      0.00000
    233       0.1186      0.00000
    234       0.1231      0.00000
    235       0.1593      0.00000
    236       0.3572      0.00000
    237       0.3699      0.00000
    238       0.3797      0.00000
    239       0.4576      0.00000
    240       0.4625      0.00000
    241       0.4990      0.00000
    242       0.7195      0.00000
    243       0.7967      0.00000
    244       0.8015      0.00000
    245       0.8082      0.00000
    246       0.8383      0.00000
    247       0.9384      0.00000
    248       1.0295      0.00000
    249       1.0593      0.00000
    250       1.1362      0.00000
    251       1.1404      0.00000
    252       1.1769      0.00000
    253       1.1967      0.00000
    254       1.2634      0.00000
    255       1.3521      0.00000
    256       1.3985      0.00000
    257       1.4756      0.00000
    258       1.4794      0.00000
    259       1.5150      0.00000
    260       1.6174      0.00000
    261       1.6905      0.00000
    262       1.7500      0.00000
    263       1.8147      0.00000
    264       1.8182      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5292      2.00000
      2     -24.4401      2.00000
      3     -24.0399      2.00000
      4     -23.9529      2.00000
      5     -23.6916      2.00000
      6     -23.6056      2.00000
      7     -23.3508      2.00000
      8     -23.2649      2.00000
      9     -23.0119      2.00000
     10     -22.9260      2.00000
     11     -22.6737      2.00000
     12     -22.5878      2.00000
     13     -22.3351      2.00000
     14     -22.2492      2.00000
     15     -21.9958      2.00000
     16     -21.9099      2.00000
     17     -21.6560      2.00000
     18     -21.5700      2.00000
     19     -21.3162      2.00000
     20     -21.2302      2.00000
     21     -20.9769      2.00000
     22     -20.8910      2.00000
     23     -20.6384      2.00000
     24     -20.5525      2.00000
     25     -20.3003      2.00000
     26     -20.2144      2.00000
     27     -19.9623      2.00000
     28     -19.8763      2.00000
     29     -19.6237      2.00000
     30     -19.5377      2.00000
     31     -19.2844      2.00000
     32     -19.1985      2.00000
     33     -18.9446      2.00000
     34     -18.8587      2.00000
     35     -18.6047      2.00000
     36     -18.5188      2.00000
     37     -18.2651      2.00000
     38     -18.1803      2.00000
     39     -17.8384      2.00000
     40     -17.7652      2.00000
     41     -16.2000      2.00000
     42     -16.1916      2.00000
     43     -15.5997      2.00000
     44     -15.5842      2.00000
     45     -15.2214      2.00000
     46     -15.2016      2.00000
     47     -14.8758      2.00000
     48     -14.8550      2.00000
     49     -14.5360      2.00000
     50     -14.5151      2.00000
     51     -14.1974      2.00000
     52     -14.1766      2.00000
     53     -13.8589      2.00000
     54     -13.8379      2.00000
     55     -13.5197      2.00000
     56     -13.4988      2.00000
     57     -13.1801      2.00000
     58     -13.1591      2.00000
     59     -12.8403      2.00000
     60     -12.8194      2.00000
     61     -12.5010      2.00000
     62     -12.4801      2.00000
     63     -12.1623      2.00000
     64     -12.1414      2.00000
     65     -11.8241      2.00000
     66     -11.8032      2.00000
     67     -11.4859      2.00000
     68     -11.4650      2.00000
     69     -11.1759      2.00000
     70     -11.1474      2.00000
     71     -11.1265      2.00000
     72     -11.0513      2.00000
     73     -10.8225      2.00000
     74     -10.8083      2.00000
     75     -10.7874      2.00000
     76     -10.6279      2.00000
     77     -10.5505      2.00000
     78     -10.5169      2.00000
     79     -10.4686      2.00000
     80     -10.4477      2.00000
     81     -10.3823      2.00000
     82     -10.2535      2.00000
     83     -10.2174      2.00000
     84     -10.1510      2.00000
     85     -10.1273      2.00000
     86     -10.1255      2.00000
     87     -10.1060      2.00000
     88      -9.9945      2.00000
     89      -9.8896      2.00000
     90      -9.8734      2.00000
     91      -9.8469      2.00000
     92      -9.7750      2.00000
     93      -9.7652      2.00000
     94      -9.7398      2.00000
     95      -9.6216      2.00000
     96      -9.6134      2.00000
     97      -9.5298      2.00000
     98      -9.5272      2.00000
     99      -9.4990      2.00000
    100      -9.4302      2.00000
    101      -9.2776      2.00000
    102      -9.2570      2.00000
    103      -9.2538      2.00000
    104      -9.2100      2.00000
    105      -9.1905      2.00000
    106      -9.1845      2.00000
    107      -9.1587      2.00000
    108      -9.0905      2.00000
    109      -8.9383      2.00000
    110      -8.9156      2.00000
    111      -8.8516      2.00000
    112      -8.8452      2.00000
    113      -8.8198      2.00000
    114      -8.7516      2.00000
    115      -8.5997      2.00000
    116      -8.5766      2.00000
    117      -8.5125      2.00000
    118      -8.5066      2.00000
    119      -8.4811      2.00000
    120      -8.4126      2.00000
    121      -8.2610      2.00000
    122      -8.2383      2.00000
    123      -8.1731      2.00000
    124      -8.1677      2.00000
    125      -8.1419      2.00000
    126      -8.0733      2.00000
    127      -7.9217      2.00000
    128      -7.8996      2.00000
    129      -7.8336      2.00000
    130      -7.8284      2.00000
    131      -7.8024      2.00000
    132      -7.7338      2.00000
    133      -7.5820      2.00000
    134      -7.5603      2.00000
    135      -7.4944      2.00000
    136      -7.4889      2.00000
    137      -7.4629      2.00000
    138      -7.3946      2.00000
    139      -7.2425      2.00000
    140      -7.2205      2.00000
    141      -7.1557      2.00000
    142      -7.1495      2.00000
    143      -7.1237      2.00000
    144      -7.0557      2.00000
    145      -6.9033      2.00000
    146      -6.8808      2.00000
    147      -6.8173      2.00000
    148      -6.8105      2.00000
    149      -6.7850      2.00000
    150      -6.7171      2.00000
    151      -6.5648      2.00000
    152      -6.5416      2.00000
    153      -6.4789      2.00000
    154      -6.4719      2.00000
    155      -6.4467      2.00000
    156      -6.3787      2.00000
    157      -6.2265      2.00000
    158      -6.2031      2.00000
    159      -6.1402      2.00000
    160      -6.1335      2.00000
    161      -6.1083      2.00000
    162      -6.0401      2.00000
    163      -5.8882      2.00000
    164      -5.8650      2.00000
    165      -5.8005      2.00000
    166      -5.7951      2.00000
    167      -5.7695      2.00000
    168      -5.7009      2.00000
    169      -5.5492      2.00000
    170      -5.5268      2.00000
    171      -5.4566      2.00000
    172      -5.4557      2.00000
    173      -5.4288      2.00000
    174      -5.3590      2.00000
    175      -5.2083      2.00000
    176      -5.1880      2.00000
    177      -5.1124      2.00000
    178      -5.1033      2.00000
    179      -5.0700      2.00000
    180      -5.0012      2.00000
    181      -4.8644      2.00000
    182      -4.8483      2.00000
    183      -4.7619      2.00000
    184      -4.7517      2.00000
    185      -4.6309      2.00000
    186      -4.5831      2.00000
    187      -4.5079      2.00000
    188      -4.5070      2.00000
    189      -4.4029      2.00000
    190      -4.3443      2.00000
    191      -4.1675      2.00000
    192      -4.1610      2.00000
    193      -4.0742      2.00000
    194      -3.9304      2.00000
    195      -3.8204      2.00000
    196      -3.7482      2.00000
    197      -3.5937      2.00000
    198      -3.3993      2.00000
    199      -3.3668      2.00000
    200      -3.2426      0.79828
    201      -3.1901      0.00007
    202      -2.7625      0.00000
    203      -2.5955      0.00000
    204      -2.4172      0.00000
    205      -2.2483      0.00000
    206      -2.0023      0.00000
    207      -1.8747      0.00000
    208      -1.8535      0.00000
    209      -1.8111      0.00000
    210      -1.7407      0.00000
    211      -1.5349      0.00000
    212      -1.4612      0.00000
    213      -1.4160      0.00000
    214      -1.2155      0.00000
    215      -1.1953      0.00000
    216      -1.1126      0.00000
    217      -1.0518      0.00000
    218      -0.9471      0.00000
    219      -0.9128      0.00000
    220      -0.8568      0.00000
    221      -0.7723      0.00000
    222      -0.7717      0.00000
    223      -0.7628      0.00000
    224      -0.7044      0.00000
    225      -0.5182      0.00000
    226      -0.4330      0.00000
    227      -0.4195      0.00000
    228      -0.3635      0.00000
    229      -0.2535      0.00000
    230      -0.1790      0.00000
    231      -0.0942      0.00000
    232      -0.0758      0.00000
    233      -0.0240      0.00000
    234       0.1607      0.00000
    235       0.2451      0.00000
    236       0.2641      0.00000
    237       0.3152      0.00000
    238       0.3448      0.00000
    239       0.5005      0.00000
    240       0.5847      0.00000
    241       0.6034      0.00000
    242       0.6545      0.00000
    243       0.6653      0.00000
    244       0.7375      0.00000
    245       0.8398      0.00000
    246       0.9242      0.00000
    247       0.9426      0.00000
    248       0.9939      0.00000
    249       1.1763      0.00000
    250       1.1784      0.00000
    251       1.2634      0.00000
    252       1.2816      0.00000
    253       1.3091      0.00000
    254       1.3330      0.00000
    255       1.4249      0.00000
    256       1.4880      0.00000
    257       1.5165      0.00000
    258       1.6020      0.00000
    259       1.6022      0.00000
    260       1.6206      0.00000
    261       1.6718      0.00000
    262       1.8161      0.00000
    263       1.8547      0.00000
    264       1.9590      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.4858      2.00000
      2     -24.4517      2.00000
      3     -23.9979      2.00000
      4     -23.9646      2.00000
      5     -23.6504      2.00000
      6     -23.6174      2.00000
      7     -23.3097      2.00000
      8     -23.2768      2.00000
      9     -22.9708      2.00000
     10     -22.9379      2.00000
     11     -22.6326      2.00000
     12     -22.5996      2.00000
     13     -22.2940      2.00000
     14     -22.2611      2.00000
     15     -21.9547      2.00000
     16     -21.9217      2.00000
     17     -21.6149      2.00000
     18     -21.5819      2.00000
     19     -21.2751      2.00000
     20     -21.2421      2.00000
     21     -20.9358      2.00000
     22     -20.9029      2.00000
     23     -20.5973      2.00000
     24     -20.5643      2.00000
     25     -20.2592      2.00000
     26     -20.2263      2.00000
     27     -19.9212      2.00000
     28     -19.8882      2.00000
     29     -19.5826      2.00000
     30     -19.5496      2.00000
     31     -19.2433      2.00000
     32     -19.2103      2.00000
     33     -18.9035      2.00000
     34     -18.8706      2.00000
     35     -18.5636      2.00000
     36     -18.5307      2.00000
     37     -18.2248      2.00000
     38     -18.1923      2.00000
     39     -17.8043      2.00000
     40     -17.7762      2.00000
     41     -16.1590      2.00000
     42     -16.1564      2.00000
     43     -15.5574      2.00000
     44     -15.5500      2.00000
     45     -15.1788      2.00000
     46     -15.1695      2.00000
     47     -14.8332      2.00000
     48     -14.8235      2.00000
     49     -14.4934      2.00000
     50     -14.4837      2.00000
     51     -14.1549      2.00000
     52     -14.1451      2.00000
     53     -13.8163      2.00000
     54     -13.8065      2.00000
     55     -13.4772      2.00000
     56     -13.4674      2.00000
     57     -13.1375      2.00000
     58     -13.1277      2.00000
     59     -12.7978      2.00000
     60     -12.7880      2.00000
     61     -12.4585      2.00000
     62     -12.4487      2.00000
     63     -12.1198      2.00000
     64     -12.1100      2.00000
     65     -11.7815      2.00000
     66     -11.7718      2.00000
     67     -11.4434      2.00000
     68     -11.4336      2.00000
     69     -11.1296      2.00000
     70     -11.1182      2.00000
     71     -11.1049      2.00000
     72     -11.0951      2.00000
     73     -10.9148      2.00000
     74     -10.7657      2.00000
     75     -10.7610      2.00000
     76     -10.7559      2.00000
     77     -10.5819      2.00000
     78     -10.5247      2.00000
     79     -10.4294      2.00000
     80     -10.4261      2.00000
     81     -10.4163      2.00000
     82     -10.3693      2.00000
     83     -10.3130      2.00000
     84     -10.2184      2.00000
     85     -10.1465      2.00000
     86     -10.1002      2.00000
     87     -10.0848      2.00000
     88     -10.0748      2.00000
     89      -9.9787      2.00000
     90      -9.9183      2.00000
     91      -9.8825      2.00000
     92      -9.7820      2.00000
     93      -9.7707      2.00000
     94      -9.7224      2.00000
     95      -9.7139      2.00000
     96      -9.7106      2.00000
     97      -9.6280      2.00000
     98      -9.5486      2.00000
     99      -9.5314      2.00000
    100      -9.4385      2.00000
    101      -9.4230      2.00000
    102      -9.3587      2.00000
    103      -9.2874      2.00000
    104      -9.2071      2.00000
    105      -9.2052      2.00000
    106      -9.1908      2.00000
    107      -9.1879      2.00000
    108      -9.0990      2.00000
    109      -9.0833      2.00000
    110      -9.0174      2.00000
    111      -8.9486      2.00000
    112      -8.8659      2.00000
    113      -8.8519      2.00000
    114      -8.7600      2.00000
    115      -8.7444      2.00000
    116      -8.6783      2.00000
    117      -8.6097      2.00000
    118      -8.5274      2.00000
    119      -8.5131      2.00000
    120      -8.4209      2.00000
    121      -8.4054      2.00000
    122      -8.3398      2.00000
    123      -8.2704      2.00000
    124      -8.1886      2.00000
    125      -8.1739      2.00000
    126      -8.0816      2.00000
    127      -8.0660      2.00000
    128      -8.0009      2.00000
    129      -7.9309      2.00000
    130      -7.8494      2.00000
    131      -7.8344      2.00000
    132      -7.7422      2.00000
    133      -7.7266      2.00000
    134      -7.6616      2.00000
    135      -7.5914      2.00000
    136      -7.5097      2.00000
    137      -7.4949      2.00000
    138      -7.4030      2.00000
    139      -7.3873      2.00000
    140      -7.3220      2.00000
    141      -7.2523      2.00000
    142      -7.1701      2.00000
    143      -7.1558      2.00000
    144      -7.0643      2.00000
    145      -7.0484      2.00000
    146      -6.9825      2.00000
    147      -6.9137      2.00000
    148      -6.8309      2.00000
    149      -6.8171      2.00000
    150      -6.7257      2.00000
    151      -6.7099      2.00000
    152      -6.6435      2.00000
    153      -6.5754      2.00000
    154      -6.4924      2.00000
    155      -6.4787      2.00000
    156      -6.3873      2.00000
    157      -6.3714      2.00000
    158      -6.3049      2.00000
    159      -6.2370      2.00000
    160      -6.1541      2.00000
    161      -6.1404      2.00000
    162      -6.0485      2.00000
    163      -6.0329      2.00000
    164      -5.9667      2.00000
    165      -5.8982      2.00000
    166      -5.8159      2.00000
    167      -5.8016      2.00000
    168      -5.7089      2.00000
    169      -5.6936      2.00000
    170      -5.6281      2.00000
    171      -5.5586      2.00000
    172      -5.4769      2.00000
    173      -5.4616      2.00000
    174      -5.3641      2.00000
    175      -5.3509      2.00000
    176      -5.2876      2.00000
    177      -5.2161      2.00000
    178      -5.1364      2.00000
    179      -5.1172      2.00000
    180      -4.9957      2.00000
    181      -4.9953      2.00000
    182      -4.9367      2.00000
    183      -4.8606      2.00000
    184      -4.7929      2.00000
    185      -4.7606      2.00000
    186      -4.6312      2.00000
    187      -4.5664      2.00000
    188      -4.5262      2.00000
    189      -4.4504      2.00000
    190      -4.4185      2.00000
    191      -4.3532      2.00000
    192      -4.2728      2.00000
    193      -4.0857      2.00000
    194      -3.9604      2.00000
    195      -3.9327      2.00000
    196      -3.8409      2.00000
    197      -3.5646      2.00000
    198      -3.4870      2.00000
    199      -3.3718      2.00000
    200      -3.3299      2.00000
    201      -3.1411      0.00000
    202      -2.9983      0.00000
    203      -2.6490      0.00000
    204      -2.5705      0.00000
    205      -2.3135      0.00000
    206      -2.1720      0.00000
    207      -2.0854      0.00000
    208      -2.0023      0.00000
    209      -1.8380      0.00000
    210      -1.6801      0.00000
    211      -1.6725      0.00000
    212      -1.5320      0.00000
    213      -1.4547      0.00000
    214      -1.3167      0.00000
    215      -1.2998      0.00000
    216      -1.1862      0.00000
    217      -1.1050      0.00000
    218      -1.0876      0.00000
    219      -0.9680      0.00000
    220      -0.9200      0.00000
    221      -0.7499      0.00000
    222      -0.7327      0.00000
    223      -0.6243      0.00000
    224      -0.6034      0.00000
    225      -0.5793      0.00000
    226      -0.4103      0.00000
    227      -0.3845      0.00000
    228      -0.2832      0.00000
    229      -0.2399      0.00000
    230      -0.0708      0.00000
    231      -0.0437      0.00000
    232       0.0565      0.00000
    233       0.0821      0.00000
    234       0.0994      0.00000
    235       0.2596      0.00000
    236       0.2687      0.00000
    237       0.2957      0.00000
    238       0.3960      0.00000
    239       0.4388      0.00000
    240       0.6080      0.00000
    241       0.6350      0.00000
    242       0.6759      0.00000
    243       0.7352      0.00000
    244       0.7471      0.00000
    245       0.7781      0.00000
    246       0.9469      0.00000
    247       0.9743      0.00000
    248       1.0318      0.00000
    249       1.0740      0.00000
    250       1.1172      0.00000
    251       1.2855      0.00000
    252       1.3134      0.00000
    253       1.4125      0.00000
    254       1.4560      0.00000
    255       1.5590      0.00000
    256       1.6239      0.00000
    257       1.6348      0.00000
    258       1.6522      0.00000
    259       1.7510      0.00000
    260       1.7945      0.00000
    261       1.9037      0.00000
    262       1.9624      0.00000
    263       1.9907      0.00000
    264       2.0892      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5158      2.00000
      2     -24.4739      2.00000
      3     -24.0266      2.00000
      4     -23.9856      2.00000
      5     -23.6783      2.00000
      6     -23.6378      2.00000
      7     -23.3375      2.00000
      8     -23.2971      2.00000
      9     -22.9986      2.00000
     10     -22.9582      2.00000
     11     -22.6604      2.00000
     12     -22.6199      2.00000
     13     -22.3218      2.00000
     14     -22.2814      2.00000
     15     -21.9825      2.00000
     16     -21.9420      2.00000
     17     -21.6427      2.00000
     18     -21.6022      2.00000
     19     -21.3029      2.00000
     20     -21.2624      2.00000
     21     -20.9636      2.00000
     22     -20.9232      2.00000
     23     -20.6251      2.00000
     24     -20.5846      2.00000
     25     -20.2870      2.00000
     26     -20.2466      2.00000
     27     -19.9490      2.00000
     28     -19.9085      2.00000
     29     -19.6104      2.00000
     30     -19.5699      2.00000
     31     -19.2711      2.00000
     32     -19.2306      2.00000
     33     -18.9313      2.00000
     34     -18.8909      2.00000
     35     -18.5914      2.00000
     36     -18.5510      2.00000
     37     -18.2519      2.00000
     38     -18.2120      2.00000
     39     -17.8266      2.00000
     40     -17.7921      2.00000
     41     -16.2153      2.00000
     42     -16.2110      2.00000
     43     -15.6140      2.00000
     44     -15.6074      2.00000
     45     -15.2361      2.00000
     46     -15.2278      2.00000
     47     -14.8905      2.00000
     48     -14.8819      2.00000
     49     -14.5507      2.00000
     50     -14.5421      2.00000
     51     -14.2122      2.00000
     52     -14.2035      2.00000
     53     -13.8736      2.00000
     54     -13.8649      2.00000
     55     -13.5345      2.00000
     56     -13.5258      2.00000
     57     -13.1948      2.00000
     58     -13.1861      2.00000
     59     -12.8551      2.00000
     60     -12.8464      2.00000
     61     -12.5158      2.00000
     62     -12.5071      2.00000
     63     -12.1770      2.00000
     64     -12.1684      2.00000
     65     -11.8388      2.00000
     66     -11.8302      2.00000
     67     -11.5007      2.00000
     68     -11.4920      2.00000
     69     -11.2269      2.00000
     70     -11.1622      2.00000
     71     -11.1535      2.00000
     72     -11.1410      2.00000
     73     -10.8230      2.00000
     74     -10.8144      2.00000
     75     -10.6787      2.00000
     76     -10.6014      2.00000
     77     -10.5180      2.00000
     78     -10.4834      2.00000
     79     -10.4747      2.00000
     80     -10.3771      2.00000
     81     -10.3366      2.00000
     82     -10.2462      2.00000
     83     -10.2216      2.00000
     84     -10.1553      2.00000
     85     -10.1422      2.00000
     86     -10.1333      2.00000
     87     -10.0310      2.00000
     88      -9.8632      2.00000
     89      -9.8600      2.00000
     90      -9.8478      2.00000
     91      -9.7801      2.00000
     92      -9.7696      2.00000
     93      -9.7693      2.00000
     94      -9.7365      2.00000
     95      -9.6619      2.00000
     96      -9.5055      2.00000
     97      -9.5044      2.00000
     98      -9.5020      2.00000
     99      -9.4184      2.00000
    100      -9.3817      2.00000
    101      -9.3177      2.00000
    102      -9.2655      2.00000
    103      -9.2465      2.00000
    104      -9.1640      2.00000
    105      -9.1635      2.00000
    106      -9.1623      2.00000
    107      -9.0775      2.00000
    108      -9.0404      2.00000
    109      -8.9783      2.00000
    110      -8.8249      2.00000
    111      -8.8244      2.00000
    112      -8.8232      2.00000
    113      -8.7384      2.00000
    114      -8.7015      2.00000
    115      -8.6397      2.00000
    116      -8.4866      2.00000
    117      -8.4855      2.00000
    118      -8.4842      2.00000
    119      -8.3997      2.00000
    120      -8.3632      2.00000
    121      -8.3009      2.00000
    122      -8.1480      2.00000
    123      -8.1463      2.00000
    124      -8.1449      2.00000
    125      -8.0608      2.00000
    126      -8.0246      2.00000
    127      -7.9617      2.00000
    128      -7.8087      2.00000
    129      -7.8070      2.00000
    130      -7.8056      2.00000
    131      -7.7215      2.00000
    132      -7.6853      2.00000
    133      -7.6221      2.00000
    134      -7.4689      2.00000
    135      -7.4677      2.00000
    136      -7.4665      2.00000
    137      -7.3820      2.00000
    138      -7.3455      2.00000
    139      -7.2825      2.00000
    140      -7.1292      2.00000
    141      -7.1287      2.00000
    142      -7.1276      2.00000
    143      -7.0427      2.00000
    144      -7.0057      2.00000
    145      -6.9434      2.00000
    146      -6.7899      2.00000
    147      -6.7899      2.00000
    148      -6.7890      2.00000
    149      -6.7038      2.00000
    150      -6.6665      2.00000
    151      -6.6048      2.00000
    152      -6.4514      2.00000
    153      -6.4514      2.00000
    154      -6.4505      2.00000
    155      -6.3652      2.00000
    156      -6.3279      2.00000
    157      -6.2666      2.00000
    158      -6.1133      2.00000
    159      -6.1128      2.00000
    160      -6.1117      2.00000
    161      -6.0268      2.00000
    162      -5.9898      2.00000
    163      -5.9282      2.00000
    164      -5.7752      2.00000
    165      -5.7737      2.00000
    166      -5.7715      2.00000
    167      -5.6879      2.00000
    168      -5.6517      2.00000
    169      -5.5888      2.00000
    170      -5.4366      2.00000
    171      -5.4313      2.00000
    172      -5.4238      2.00000
    173      -5.3456      2.00000
    174      -5.3131      2.00000
    175      -5.2465      2.00000
    176      -5.0973      2.00000
    177      -5.0769      2.00000
    178      -5.0474      2.00000
    179      -4.9866      2.00000
    180      -4.9739      2.00000
    181      -4.8970      2.00000
    182      -4.7575      2.00000
    183      -4.7130      2.00000
    184      -4.6341      2.00000
    185      -4.6193      2.00000
    186      -4.5576      2.00000
    187      -4.5089      2.00000
    188      -4.4168      2.00000
    189      -4.3516      2.00000
    190      -4.2937      2.00000
    191      -4.1964      2.00000
    192      -4.0599      2.00000
    193      -4.0193      2.00000
    194      -3.9405      2.00000
    195      -3.8218      2.00000
    196      -3.7380      2.00000
    197      -3.4776      2.00000
    198      -3.3672      2.00000
    199      -3.3585      2.00000
    200      -3.3199      2.00000
    201      -3.0737      0.00000
    202      -2.8832      0.00000
    203      -2.1235      0.00000
    204      -2.0503      0.00000
    205      -2.0333      0.00000
    206      -1.9584      0.00000
    207      -1.9582      0.00000
    208      -1.6198      0.00000
    209      -1.5866      0.00000
    210      -1.5533      0.00000
    211      -1.4311      0.00000
    212      -1.3800      0.00000
    213      -1.2738      0.00000
    214      -1.1780      0.00000
    215      -1.0327      0.00000
    216      -1.0278      0.00000
    217      -0.9353      0.00000
    218      -0.9297      0.00000
    219      -0.8336      0.00000
    220      -0.7661      0.00000
    221      -0.6872      0.00000
    222      -0.6760      0.00000
    223      -0.5949      0.00000
    224      -0.4942      0.00000
    225      -0.3755      0.00000
    226      -0.3461      0.00000
    227      -0.3354      0.00000
    228      -0.2854      0.00000
    229      -0.2562      0.00000
    230      -0.1557      0.00000
    231      -0.0751      0.00000
    232      -0.0077      0.00000
    233       0.0034      0.00000
    234       0.0830      0.00000
    235       0.1828      0.00000
    236       0.1830      0.00000
    237       0.3269      0.00000
    238       0.3314      0.00000
    239       0.3422      0.00000
    240       0.4227      0.00000
    241       0.5222      0.00000
    242       0.6707      0.00000
    243       0.6814      0.00000
    244       0.6819      0.00000
    245       0.7624      0.00000
    246       0.7740      0.00000
    247       0.8619      0.00000
    248       0.9056      0.00000
    249       0.9795      0.00000
    250       1.0101      0.00000
    251       1.0209      0.00000
    252       1.1016      0.00000
    253       1.2016      0.00000
    254       1.2580      0.00000
    255       1.3492      0.00000
    256       1.3605      0.00000
    257       1.3819      0.00000
    258       1.4402      0.00000
    259       1.4908      0.00000
    260       1.4946      0.00000
    261       1.5408      0.00000
    262       1.6885      0.00000
    263       1.6996      0.00000
    264       1.8795      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5019      2.00000
      2     -24.4679      2.00000
      3     -24.0133      2.00000
      4     -23.9800      2.00000
      5     -23.6653      2.00000
      6     -23.6324      2.00000
      7     -23.3245      2.00000
      8     -23.2917      2.00000
      9     -22.9856      2.00000
     10     -22.9528      2.00000
     11     -22.6474      2.00000
     12     -22.6146      2.00000
     13     -22.3088      2.00000
     14     -22.2760      2.00000
     15     -21.9695      2.00000
     16     -21.9367      2.00000
     17     -21.6297      2.00000
     18     -21.5969      2.00000
     19     -21.2899      2.00000
     20     -21.2571      2.00000
     21     -20.9506      2.00000
     22     -20.9178      2.00000
     23     -20.6121      2.00000
     24     -20.5793      2.00000
     25     -20.2740      2.00000
     26     -20.2412      2.00000
     27     -19.9360      2.00000
     28     -19.9032      2.00000
     29     -19.5974      2.00000
     30     -19.5646      2.00000
     31     -19.2581      2.00000
     32     -19.2253      2.00000
     33     -18.9183      2.00000
     34     -18.8855      2.00000
     35     -18.5784      2.00000
     36     -18.5456      2.00000
     37     -18.2392      2.00000
     38     -18.2068      2.00000
     39     -17.8160      2.00000
     40     -17.7881      2.00000
     41     -16.1956      2.00000
     42     -16.1924      2.00000
     43     -15.5934      2.00000
     44     -15.5874      2.00000
     45     -15.2143      2.00000
     46     -15.2067      2.00000
     47     -14.8685      2.00000
     48     -14.8605      2.00000
     49     -14.5287      2.00000
     50     -14.5207      2.00000
     51     -14.1902      2.00000
     52     -14.1821      2.00000
     53     -13.8516      2.00000
     54     -13.8435      2.00000
     55     -13.5124      2.00000
     56     -13.5044      2.00000
     57     -13.1728      2.00000
     58     -13.1647      2.00000
     59     -12.8331      2.00000
     60     -12.8250      2.00000
     61     -12.4938      2.00000
     62     -12.4857      2.00000
     63     -12.1551      2.00000
     64     -12.1470      2.00000
     65     -11.8168      2.00000
     66     -11.8088      2.00000
     67     -11.4787      2.00000
     68     -11.4706      2.00000
     69     -11.1809      2.00000
     70     -11.1402      2.00000
     71     -11.1323      2.00000
     72     -11.1321      2.00000
     73     -10.8010      2.00000
     74     -10.7930      2.00000
     75     -10.7528      2.00000
     76     -10.6438      2.00000
     77     -10.6139      2.00000
     78     -10.5240      2.00000
     79     -10.4614      2.00000
     80     -10.4533      2.00000
     81     -10.3288      2.00000
     82     -10.2234      2.00000
     83     -10.2013      2.00000
     84     -10.1702      2.00000
     85     -10.1593      2.00000
     86     -10.1200      2.00000
     87     -10.1118      2.00000
     88     -10.0485      2.00000
     89      -9.8739      2.00000
     90      -9.8225      2.00000
     91      -9.8171      2.00000
     92      -9.7711      2.00000
     93      -9.7571      2.00000
     94      -9.7473      2.00000
     95      -9.6970      2.00000
     96      -9.6366      2.00000
     97      -9.5272      2.00000
     98      -9.4786      2.00000
     99      -9.4660      2.00000
    100      -9.4156      2.00000
    101      -9.3513      2.00000
    102      -9.2807      2.00000
    103      -9.2408      2.00000
    104      -9.2239      2.00000
    105      -9.1875      2.00000
    106      -9.1392      2.00000
    107      -9.1257      2.00000
    108      -9.0741      2.00000
    109      -9.0118      2.00000
    110      -8.9393      2.00000
    111      -8.8486      2.00000
    112      -8.8003      2.00000
    113      -8.7868      2.00000
    114      -8.7351      2.00000
    115      -8.6731      2.00000
    116      -8.6003      2.00000
    117      -8.5096      2.00000
    118      -8.4612      2.00000
    119      -8.4480      2.00000
    120      -8.3966      2.00000
    121      -8.3344      2.00000
    122      -8.2619      2.00000
    123      -8.1703      2.00000
    124      -8.1218      2.00000
    125      -8.1088      2.00000
    126      -8.0578      2.00000
    127      -7.9951      2.00000
    128      -7.9232      2.00000
    129      -7.8309      2.00000
    130      -7.7824      2.00000
    131      -7.7693      2.00000
    132      -7.7185      2.00000
    133      -7.6555      2.00000
    134      -7.5839      2.00000
    135      -7.4916      2.00000
    136      -7.4432      2.00000
    137      -7.4299      2.00000
    138      -7.3788      2.00000
    139      -7.3160      2.00000
    140      -7.2442      2.00000
    141      -7.1527      2.00000
    142      -7.1044      2.00000
    143      -7.0908      2.00000
    144      -7.0392      2.00000
    145      -6.9768      2.00000
    146      -6.9045      2.00000
    147      -6.8141      2.00000
    148      -6.7659      2.00000
    149      -6.7521      2.00000
    150      -6.7001      2.00000
    151      -6.6382      2.00000
    152      -6.5654      2.00000
    153      -6.4757      2.00000
    154      -6.4275      2.00000
    155      -6.4137      2.00000
    156      -6.3616      2.00000
    157      -6.2999      2.00000
    158      -6.2268      2.00000
    159      -6.1371      2.00000
    160      -6.0888      2.00000
    161      -6.0753      2.00000
    162      -6.0234      2.00000
    163      -5.9616      2.00000
    164      -5.8887      2.00000
    165      -5.7978      2.00000
    166      -5.7493      2.00000
    167      -5.7362      2.00000
    168      -5.6851      2.00000
    169      -5.6227      2.00000
    170      -5.5503      2.00000
    171      -5.4548      2.00000
    172      -5.4056      2.00000
    173      -5.3942      2.00000
    174      -5.3455      2.00000
    175      -5.2819      2.00000
    176      -5.2108      2.00000
    177      -5.1005      2.00000
    178      -5.0428      2.00000
    179      -5.0386      2.00000
    180      -5.0002      2.00000
    181      -4.9343      2.00000
    182      -4.8684      2.00000
    183      -4.7393      2.00000
    184      -4.6748      2.00000
    185      -4.6449      2.00000
    186      -4.5849      2.00000
    187      -4.5588      2.00000
    188      -4.5067      2.00000
    189      -4.3552      2.00000
    190      -4.3041      2.00000
    191      -4.2401      2.00000
    192      -4.1893      2.00000
    193      -3.9936      2.00000
    194      -3.8942      2.00000
    195      -3.8578      2.00000
    196      -3.8147      2.00000
    197      -3.4960      2.00000
    198      -3.4525      2.00000
    199      -3.3335      2.00000
    200      -3.2633      1.77240
    201      -3.0114      0.00000
    202      -2.8210      0.00000
    203      -2.5461      0.00000
    204      -2.4896      0.00000
    205      -2.1493      0.00000
    206      -1.9811      0.00000
    207      -1.8544      0.00000
    208      -1.7847      0.00000
    209      -1.7727      0.00000
    210      -1.5988      0.00000
    211      -1.5916      0.00000
    212      -1.4497      0.00000
    213      -1.3332      0.00000
    214      -1.2873      0.00000
    215      -1.2474      0.00000
    216      -1.1566      0.00000
    217      -1.1098      0.00000
    218      -0.9263      0.00000
    219      -0.9125      0.00000
    220      -0.8101      0.00000
    221      -0.7710      0.00000
    222      -0.5815      0.00000
    223      -0.5728      0.00000
    224      -0.5475      0.00000
    225      -0.4569      0.00000
    226      -0.4323      0.00000
    227      -0.3863      0.00000
    228      -0.2406      0.00000
    229      -0.2337      0.00000
    230      -0.1145      0.00000
    231      -0.0930      0.00000
    232      -0.0059      0.00000
    233       0.0969      0.00000
    234       0.0993      0.00000
    235       0.1056      0.00000
    236       0.2257      0.00000
    237       0.2468      0.00000
    238       0.2973      0.00000
    239       0.4376      0.00000
    240       0.4453      0.00000
    241       0.5649      0.00000
    242       0.5781      0.00000
    243       0.5865      0.00000
    244       0.7026      0.00000
    245       0.7770      0.00000
    246       0.7849      0.00000
    247       0.9041      0.00000
    248       0.9258      0.00000
    249       1.0947      0.00000
    250       1.1163      0.00000
    251       1.1241      0.00000
    252       1.1544      0.00000
    253       1.2432      0.00000
    254       1.2644      0.00000
    255       1.3491      0.00000
    256       1.3882      0.00000
    257       1.4554      0.00000
    258       1.4627      0.00000
    259       1.5822      0.00000
    260       1.6025      0.00000
    261       1.6963      0.00000
    262       1.7942      0.00000
    263       1.8010      0.00000
    264       1.9139      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.4751      2.00000
      2     -24.4621      2.00000
      3     -23.9875      2.00000
      4     -23.9748      2.00000
      5     -23.6402      2.00000
      6     -23.6276      2.00000
      7     -23.2995      2.00000
      8     -23.2869      2.00000
      9     -22.9606      2.00000
     10     -22.9480      2.00000
     11     -22.6223      2.00000
     12     -22.6098      2.00000
     13     -22.2838      2.00000
     14     -22.2712      2.00000
     15     -21.9444      2.00000
     16     -21.9319      2.00000
     17     -21.6046      2.00000
     18     -21.5920      2.00000
     19     -21.2648      2.00000
     20     -21.2522      2.00000
     21     -20.9256      2.00000
     22     -20.9130      2.00000
     23     -20.5870      2.00000
     24     -20.5744      2.00000
     25     -20.2490      2.00000
     26     -20.2364      2.00000
     27     -19.9109      2.00000
     28     -19.8983      2.00000
     29     -19.5723      2.00000
     30     -19.5597      2.00000
     31     -19.2330      2.00000
     32     -19.2205      2.00000
     33     -18.8933      2.00000
     34     -18.8807      2.00000
     35     -18.5534      2.00000
     36     -18.5408      2.00000
     37     -18.2147      2.00000
     38     -18.2023      2.00000
     39     -17.7956      2.00000
     40     -17.7849      2.00000
     41     -16.1631      2.00000
     42     -16.1621      2.00000
     43     -15.5584      2.00000
     44     -15.5557      2.00000
     45     -15.1769      2.00000
     46     -15.1734      2.00000
     47     -14.8306      2.00000
     48     -14.8268      2.00000
     49     -14.4907      2.00000
     50     -14.4870      2.00000
     51     -14.1521      2.00000
     52     -14.1484      2.00000
     53     -13.8135      2.00000
     54     -13.8098      2.00000
     55     -13.4744      2.00000
     56     -13.4706      2.00000
     57     -13.1348      2.00000
     58     -13.1310      2.00000
     59     -12.7951      2.00000
     60     -12.7913      2.00000
     61     -12.4557      2.00000
     62     -12.4520      2.00000
     63     -12.1170      2.00000
     64     -12.1133      2.00000
     65     -11.7788      2.00000
     66     -11.7750      2.00000
     67     -11.4406      2.00000
     68     -11.4369      2.00000
     69     -11.1264      2.00000
     70     -11.1021      2.00000
     71     -11.0990      2.00000
     72     -11.0983      2.00000
     73     -10.9940      2.00000
     74     -10.8984      2.00000
     75     -10.7630      2.00000
     76     -10.7592      2.00000
     77     -10.5741      2.00000
     78     -10.5625      2.00000
     79     -10.4233      2.00000
     80     -10.4214      2.00000
     81     -10.4195      2.00000
     82     -10.3755      2.00000
     83     -10.2447      2.00000
     84     -10.1838      2.00000
     85     -10.1807      2.00000
     86     -10.1480      2.00000
     87     -10.0817      2.00000
     88     -10.0779      2.00000
     89     -10.0036      2.00000
     90      -9.9838      2.00000
     91      -9.8401      2.00000
     92      -9.8010      2.00000
     93      -9.7178      2.00000
     94      -9.7167      2.00000
     95      -9.7121      2.00000
     96      -9.6565      2.00000
     97      -9.6435      2.00000
     98      -9.6260      2.00000
     99      -9.4985      2.00000
    100      -9.4580      2.00000
    101      -9.3571      2.00000
    102      -9.3048      2.00000
    103      -9.3001      2.00000
    104      -9.2768      2.00000
    105      -9.1965      2.00000
    106      -9.1890      2.00000
    107      -9.1594      2.00000
    108      -9.1187      2.00000
    109      -9.0153      2.00000
    110      -8.9649      2.00000
    111      -8.9606      2.00000
    112      -8.9359      2.00000
    113      -8.8206      2.00000
    114      -8.7797      2.00000
    115      -8.6762      2.00000
    116      -8.6259      2.00000
    117      -8.6216      2.00000
    118      -8.5969      2.00000
    119      -8.4813      2.00000
    120      -8.4406      2.00000
    121      -8.3376      2.00000
    122      -8.2869      2.00000
    123      -8.2825      2.00000
    124      -8.2582      2.00000
    125      -8.1418      2.00000
    126      -8.1011      2.00000
    127      -7.9989      2.00000
    128      -7.9476      2.00000
    129      -7.9432      2.00000
    130      -7.9193      2.00000
    131      -7.8023      2.00000
    132      -7.7616      2.00000
    133      -7.6596      2.00000
    134      -7.6082      2.00000
    135      -7.6038      2.00000
    136      -7.5800      2.00000
    137      -7.4632      2.00000
    138      -7.4225      2.00000
    139      -7.3199      2.00000
    140      -7.2689      2.00000
    141      -7.2646      2.00000
    142      -7.2405      2.00000
    143      -7.1245      2.00000
    144      -7.0838      2.00000
    145      -6.9804      2.00000
    146      -6.9300      2.00000
    147      -6.9258      2.00000
    148      -6.9011      2.00000
    149      -6.7862      2.00000
    150      -6.7454      2.00000
    151      -6.6413      2.00000
    152      -6.5914      2.00000
    153      -6.5873      2.00000
    154      -6.5621      2.00000
    155      -6.4478      2.00000
    156      -6.4070      2.00000
    157      -6.3028      2.00000
    158      -6.2530      2.00000
    159      -6.2488      2.00000
    160      -6.2236      2.00000
    161      -6.1091      2.00000
    162      -6.0683      2.00000
    163      -5.9645      2.00000
    164      -5.9144      2.00000
    165      -5.9101      2.00000
    166      -5.8853      2.00000
    167      -5.7697      2.00000
    168      -5.7288      2.00000
    169      -5.6262      2.00000
    170      -5.5753      2.00000
    171      -5.5710      2.00000
    172      -5.5466      2.00000
    173      -5.4270      2.00000
    174      -5.3857      2.00000
    175      -5.2872      2.00000
    176      -5.2347      2.00000
    177      -5.2300      2.00000
    178      -5.2062      2.00000
    179      -5.0661      2.00000
    180      -5.0241      2.00000
    181      -4.9461      2.00000
    182      -4.8880      2.00000
    183      -4.8737      2.00000
    184      -4.8550      2.00000
    185      -4.6475      2.00000
    186      -4.6082      2.00000
    187      -4.5996      2.00000
    188      -4.5367      2.00000
    189      -4.4326      2.00000
    190      -4.4241      2.00000
    191      -4.2580      2.00000
    192      -4.1976      2.00000
    193      -4.0147      2.00000
    194      -3.9829      2.00000
    195      -3.9014      2.00000
    196      -3.8415      2.00000
    197      -3.4885      2.00000
    198      -3.4798      2.00000
    199      -3.3062      1.99998
    200      -3.2725      1.93672
    201      -3.2336      0.37387
    202      -3.1705      0.00000
    203      -2.6480      0.00000
    204      -2.6109      0.00000
    205      -2.4037      0.00000
    206      -2.3486      0.00000
    207      -2.1780      0.00000
    208      -2.1273      0.00000
    209      -1.8634      0.00000
    210      -1.8102      0.00000
    211      -1.7192      0.00000
    212      -1.6607      0.00000
    213      -1.5047      0.00000
    214      -1.4499      0.00000
    215      -1.2644      0.00000
    216      -1.1997      0.00000
    217      -1.1534      0.00000
    218      -1.0937      0.00000
    219      -0.9494      0.00000
    220      -0.8564      0.00000
    221      -0.8179      0.00000
    222      -0.7829      0.00000
    223      -0.7373      0.00000
    224      -0.6660      0.00000
    225      -0.5203      0.00000
    226      -0.4634      0.00000
    227      -0.4407      0.00000
    228      -0.3769      0.00000
    229      -0.1794      0.00000
    230      -0.1219      0.00000
    231      -0.0995      0.00000
    232      -0.0344      0.00000
    233       0.1605      0.00000
    234       0.2181      0.00000
    235       0.2402      0.00000
    236       0.3055      0.00000
    237       0.3683      0.00000
    238       0.4999      0.00000
    239       0.5575      0.00000
    240       0.5793      0.00000
    241       0.6446      0.00000
    242       0.6667      0.00000
    243       0.6701      0.00000
    244       0.8388      0.00000
    245       0.8965      0.00000
    246       0.9182      0.00000
    247       0.9836      0.00000
    248       1.0174      0.00000
    249       1.1775      0.00000
    250       1.2351      0.00000
    251       1.2569      0.00000
    252       1.3158      0.00000
    253       1.3223      0.00000
    254       1.4266      0.00000
    255       1.4438      0.00000
    256       1.5159      0.00000
    257       1.5735      0.00000
    258       1.5956      0.00000
    259       1.6611      0.00000
    260       1.7956      0.00000
    261       1.8545      0.00000
    262       1.9120      0.00000
    263       1.9344      0.00000
    264       1.9999      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
 10.446  13.897   0.003  -0.002   0.000  -0.011   0.009   0.000
 13.897  18.486   0.003  -0.002   0.000  -0.015   0.012  -0.000
  0.003   0.003  -4.542   0.017  -0.000   8.878  -0.026   0.000
 -0.002  -0.002   0.017  -4.547   0.000  -0.026   8.885  -0.000
  0.000   0.000  -0.000   0.000  -4.528   0.000  -0.000   8.856
 -0.011  -0.015   8.878  -0.026   0.000 -19.501   0.040  -0.000
  0.009   0.012  -0.026   8.885  -0.000   0.040 -19.513   0.000
  0.000  -0.000   0.000  -0.000   8.856  -0.000   0.000 -19.469
 total augmentation occupancy for first ion, spin component:           1
  8.622  -3.877   0.807  -0.873   0.000   0.149  -0.164   0.000
 -3.877   1.862  -0.505   0.534   0.000  -0.090   0.099   0.000
  0.807  -0.505   1.714  -0.545   0.000   0.150  -0.087   0.000
 -0.873   0.534  -0.545   1.822   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.208   0.000   0.000   0.073
  0.149  -0.090   0.150  -0.087   0.000   0.016  -0.013   0.000
 -0.164   0.099  -0.087   0.170   0.000  -0.013   0.019   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      7.8284: real time      7.8856
    FORLOC:  cpu time      0.7513: real time      0.7547
    FORNL :  cpu time     60.4932: real time     61.0139
    STRESS:  cpu time    326.6087: real time    329.4450
    FORCOR:  cpu time      1.7812: real time      1.7916
    FORHAR:  cpu time      1.0605: real time      1.0681
    MIXING:  cpu time      0.0923: real time      0.0932
    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)   -8.06446

 E6    (eV) :    -6.0355
 E8    (eV) :    -2.0289
 % E8        : 25.16
    FORVDW:  cpu time      1.9104: real time      1.9193

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   266.88309   266.88309   266.88309
  Ewald  747391.12776753041.81310************    -0.00000 -5862.24794    -0.00000
  Hartree754662.97981756381.29490************     0.00000 -1621.42433    -0.00000
  E(xc)   -1566.56369 -1539.77213 -1533.29087     0.00000   -28.94175    -0.00000
  Local  ************************************    -0.00000  6798.67345    -0.00000
  n-local  -555.93389  -651.49957  -675.98517     0.29334   106.72172    -0.36280
  augment    23.39760    22.54322    22.28745    -0.00000     1.08643    -0.00000
  Kinetic  6999.93315  6460.95460  6323.58436    -2.78943   603.70375     1.41079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.29174    -9.60457    -9.14164    -0.00000    -0.55095     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.38617     2.63620     3.33593     0.00000    -2.97962     0.00000
  in kB      -0.23180     1.58240     2.00241     0.00000    -1.78853     0.00000
  external pressure =        1.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2669.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-92.991023078104.168226257     0.000000000  0.000000000  0.009599856

  length of vectors
     4.018630062  6.376181981139.636491415     0.248841019  0.210234001  0.009599856


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.198E-15 0.905E+02 -.222E+04   0.783E-14 -.946E+02 0.223E+04   0.887E-19 0.322E+01 -.267E+01   -.133E-13 0.532E-02 -.595E-01
   -.461E-14 0.891E+02 -.456E+03   0.988E-14 -.933E+02 0.461E+03   0.147E-17 0.440E+01 -.490E+01   -.130E-13 -.427E-04 0.140E+00
   0.416E-13 0.891E+02 -.134E+02   0.117E-13 -.933E+02 0.184E+02   -.791E-19 0.440E+01 -.490E+01   -.202E-13 0.202E-04 0.142E+00
   0.548E-13 0.890E+02 -.201E+04   0.940E-14 -.933E+02 0.201E+04   -.256E-18 0.437E+01 -.485E+01   -.326E-13 0.332E-03 0.119E+00
   0.123E-14 0.891E+02 -.178E+04   0.913E-14 -.933E+02 0.179E+04   -.415E-18 0.440E+01 -.489E+01   -.314E-13 0.122E-03 0.134E+00
   0.567E-15 0.891E+02 0.109E+04   0.129E-13 -.933E+02 -.109E+04   0.324E-18 0.440E+01 -.490E+01   0.157E-13 -.968E-04 0.141E+00
   0.500E-13 0.891E+02 0.872E+03   0.109E-13 -.933E+02 -.867E+03   -.256E-18 0.440E+01 -.490E+01   -.137E-13 -.439E-04 0.143E+00
   0.355E-13 0.891E+02 -.456E+03   0.538E-14 -.933E+02 0.461E+03   0.135E-17 0.440E+01 -.490E+01   -.388E-13 -.427E-04 0.140E+00
   0.483E-15 0.891E+02 -.235E+03   0.134E-13 -.933E+02 0.240E+03   -.172E-17 0.440E+01 -.490E+01   -.802E-14 -.123E-04 0.141E+00
   -.394E-15 0.891E+02 -.134E+04   0.119E-13 -.933E+02 0.135E+04   0.148E-17 0.440E+01 -.490E+01   -.284E-13 -.617E-05 0.144E+00
   0.366E-13 0.891E+02 0.109E+04   0.680E-14 -.933E+02 -.109E+04   -.704E-18 0.440E+01 -.490E+01   -.843E-14 -.968E-04 0.141E+00
   -.230E-14 0.891E+02 0.872E+03   0.475E-14 -.933E+02 -.867E+03   0.120E-19 0.440E+01 -.490E+01   0.103E-13 -.439E-04 0.143E+00
   0.432E-13 0.891E+02 -.156E+04   0.150E-13 -.933E+02 0.157E+04   0.148E-17 0.440E+01 -.490E+01   -.543E-13 0.541E-04 0.140E+00
   0.409E-13 0.891E+02 -.235E+03   0.633E-14 -.933E+02 0.240E+03   -.130E-17 0.440E+01 -.490E+01   -.342E-13 -.123E-04 0.141E+00
   0.138E-14 0.891E+02 0.651E+03   0.110E-13 -.933E+02 -.646E+03   -.151E-17 0.440E+01 -.490E+01   0.238E-13 -.261E-04 0.145E+00
   0.359E-13 0.891E+02 0.429E+03   0.922E-14 -.933E+02 -.424E+03   0.438E-18 0.440E+01 -.490E+01   -.134E-13 0.797E-05 0.146E+00
   -.100E-16 0.891E+02 -.134E+02   0.689E-14 -.933E+02 0.184E+02   0.546E-18 0.440E+01 -.490E+01   0.530E-14 0.202E-04 0.142E+00
   0.365E-13 0.891E+02 -.178E+04   0.641E-14 -.933E+02 0.179E+04   -.879E-19 0.440E+01 -.489E+01   -.503E-13 0.122E-03 0.134E+00
   -.922E-15 0.891E+02 -.156E+04   0.641E-14 -.933E+02 0.157E+04   0.117E-17 0.440E+01 -.490E+01   -.333E-13 0.541E-04 0.140E+00
   0.501E-14 0.891E+02 0.429E+03   0.582E-14 -.933E+02 -.424E+03   0.670E-18 0.440E+01 -.490E+01   0.112E-13 0.797E-05 0.146E+00
   0.397E-13 0.891E+02 0.208E+03   0.150E-13 -.933E+02 -.203E+03   0.109E-17 0.440E+01 -.490E+01   -.144E-13 0.235E-04 0.145E+00
   0.461E-13 0.891E+02 0.651E+03   0.923E-14 -.933E+02 -.646E+03   -.959E-18 0.440E+01 -.490E+01   -.678E-15 -.261E-04 0.145E+00
   -.336E-14 0.891E+02 0.131E+04   0.116E-13 -.933E+02 -.131E+04   0.132E-17 0.440E+01 -.490E+01   0.298E-13 -.105E-03 0.140E+00
   0.236E-14 0.891E+02 0.208E+03   0.105E-13 -.933E+02 -.203E+03   -.139E-17 0.440E+01 -.490E+01   0.112E-13 0.235E-04 0.145E+00
   0.438E-13 0.891E+02 0.154E+04   0.135E-13 -.933E+02 -.153E+04   0.122E-17 0.440E+01 -.490E+01   0.174E-14 -.443E-04 0.140E+00
   0.361E-13 0.890E+02 0.176E+04   0.141E-13 -.933E+02 -.175E+04   0.102E-17 0.442E+01 -.488E+01   0.377E-14 -.178E-02 0.136E+00
   0.396E-13 0.891E+02 -.134E+04   0.663E-14 -.933E+02 0.135E+04   0.948E-18 0.440E+01 -.490E+01   -.509E-13 -.617E-05 0.144E+00
   0.432E-14 0.891E+02 -.899E+03   0.133E-13 -.933E+02 0.904E+03   -.146E-17 0.440E+01 -.490E+01   -.144E-13 -.521E-04 0.143E+00
   0.417E-13 0.891E+02 -.678E+03   0.981E-14 -.933E+02 0.682E+03   -.937E-19 0.440E+01 -.490E+01   -.290E-13 -.589E-04 0.141E+00
   0.478E-13 0.891E+02 -.112E+04   0.135E-13 -.933E+02 0.113E+04   -.161E-17 0.440E+01 -.490E+01   -.466E-13 -.403E-04 0.145E+00
   0.518E-13 0.905E+02 -.222E+04   0.452E-14 -.946E+02 0.223E+04   -.279E-18 0.322E+01 -.267E+01   -.301E-13 0.532E-02 -.595E-01
   -.194E-14 0.890E+02 -.201E+04   0.862E-14 -.933E+02 0.201E+04   -.689E-18 0.437E+01 -.485E+01   -.152E-13 0.332E-03 0.119E+00
   0.281E-14 0.890E+02 0.176E+04   0.921E-14 -.933E+02 -.175E+04   0.107E-17 0.442E+01 -.488E+01   0.229E-13 -.178E-02 0.136E+00
   0.771E-14 0.887E+02 0.198E+04   0.864E-14 -.931E+02 -.197E+04   0.586E-17 0.374E+01 -.472E+01   0.160E-13 -.414E-01 0.643E-01
   0.122E-14 0.891E+02 -.112E+04   0.996E-14 -.933E+02 0.113E+04   -.119E-17 0.440E+01 -.490E+01   -.223E-13 -.403E-04 0.145E+00
   0.419E-13 0.887E+02 0.198E+04   0.377E-14 -.931E+02 -.197E+04   0.547E-17 0.374E+01 -.472E+01   0.253E-16 -.414E-01 0.643E-01
   0.478E-13 0.891E+02 -.899E+03   0.117E-13 -.933E+02 0.904E+03   -.137E-17 0.440E+01 -.490E+01   -.390E-13 -.521E-04 0.143E+00
   -.611E-15 0.891E+02 -.678E+03   0.578E-14 -.933E+02 0.682E+03   -.298E-18 0.440E+01 -.490E+01   -.460E-14 -.589E-04 0.141E+00
   -.135E-14 0.891E+02 0.154E+04   0.809E-14 -.933E+02 -.153E+04   -.138E-17 0.440E+01 -.490E+01   0.219E-13 -.443E-04 0.140E+00
   0.430E-13 0.891E+02 0.131E+04   0.808E-14 -.933E+02 -.131E+04   -.116E-17 0.440E+01 -.490E+01   0.745E-14 -.105E-03 0.140E+00
   0.537E-14 0.217E+02 -.404E+03   -.280E-14 -.257E+02 0.409E+03   0.334E-19 0.402E+01 -.449E+01   -.812E-14 0.212E-04 0.347E-01
   0.431E-14 0.217E+02 -.170E+02   -.405E-14 -.257E+02 0.214E+02   -.122E-19 0.402E+01 -.449E+01   -.302E-14 0.171E-04 0.355E-01
   -.355E-15 0.217E+02 0.383E+02   -.512E-14 -.257E+02 -.339E+02   -.498E-19 0.402E+01 -.449E+01   0.232E-14 -.454E-05 0.360E-01
   -.114E-15 0.217E+02 -.238E+03   -.498E-14 -.257E+02 0.243E+03   -.938E-19 0.402E+01 -.449E+01   -.323E-15 -.107E-04 0.359E-01
   -.104E-14 0.217E+02 -.128E+03   -.450E-14 -.257E+02 0.132E+03   -.932E-20 0.402E+01 -.449E+01   -.299E-15 0.208E-04 0.349E-01
   0.354E-14 0.217E+02 -.724E+02   -.322E-15 -.257E+02 0.768E+02   -.416E-19 0.402E+01 -.449E+01   -.566E-14 0.254E-04 0.350E-01
   -.459E-15 0.217E+02 -.170E+02   -.437E-14 -.257E+02 0.214E+02   -.215E-19 0.402E+01 -.449E+01   0.155E-14 0.171E-04 0.355E-01
   0.829E-14 0.217E+02 -.238E+03   -.531E-14 -.257E+02 0.243E+03   -.812E-19 0.402E+01 -.449E+01   -.495E-14 -.107E-04 0.359E-01
   -.818E-15 0.217E+02 -.183E+03   -.263E-14 -.257E+02 0.187E+03   0.719E-19 0.402E+01 -.449E+01   0.354E-15 0.568E-05 0.353E-01
   -.898E-16 0.217E+02 -.724E+02   -.521E-15 -.257E+02 0.768E+02   0.135E-19 0.402E+01 -.449E+01   -.983E-15 0.254E-04 0.350E-01
   0.742E-15 0.217E+02 -.294E+03   -.402E-14 -.257E+02 0.298E+03   -.676E-19 0.402E+01 -.449E+01   -.174E-14 -.184E-04 0.362E-01
   0.277E-14 0.217E+02 -.349E+03   -.334E-14 -.257E+02 0.353E+03   0.267E-19 0.402E+01 -.449E+01   -.688E-14 -.105E-04 0.359E-01
   0.679E-14 0.217E+02 -.183E+03   -.297E-14 -.257E+02 0.187E+03   -.104E-18 0.402E+01 -.449E+01   -.403E-14 0.568E-05 0.353E-01
   0.118E-14 0.217E+02 -.349E+03   -.394E-14 -.257E+02 0.353E+03   0.152E-19 0.402E+01 -.449E+01   -.287E-14 -.105E-04 0.359E-01
   0.717E-14 0.217E+02 -.128E+03   -.464E-14 -.257E+02 0.132E+03   0.218E-19 0.402E+01 -.449E+01   -.495E-14 0.208E-04 0.349E-01
   0.306E-15 0.217E+02 0.149E+03   -.456E-14 -.257E+02 -.145E+03   -.368E-19 0.402E+01 -.449E+01   0.409E-14 -.146E-04 0.363E-01
   0.141E-16 0.217E+02 0.315E+03   -.351E-14 -.257E+02 -.311E+03   -.784E-19 0.402E+01 -.449E+01   0.382E-14 0.241E-04 0.350E-01
   0.335E-14 0.217E+02 0.426E+03   -.500E-14 -.257E+02 -.421E+03   0.810E-19 0.402E+01 -.449E+01   0.751E-16 -.360E-03 0.347E-01
   0.522E-15 0.217E+02 0.370E+03   -.410E-14 -.257E+02 -.366E+03   0.514E-19 0.402E+01 -.449E+01   0.372E-14 0.631E-05 0.349E-01
   0.949E-15 0.217E+02 0.315E+03   -.371E-14 -.257E+02 -.311E+03   -.885E-19 0.402E+01 -.449E+01   -.382E-15 0.241E-04 0.350E-01
   0.800E-14 0.217E+02 -.515E+03   -.370E-14 -.257E+02 0.519E+03   0.338E-19 0.402E+01 -.448E+01   -.401E-14 -.129E-02 0.268E-01
   -.440E-15 0.217E+02 -.460E+03   -.129E-15 -.257E+02 0.464E+03   -.796E-19 0.402E+01 -.449E+01   -.268E-14 -.810E-05 0.331E-01
   0.450E-15 0.217E+02 0.481E+03   -.263E-14 -.257E+02 -.477E+03   -.884E-20 0.402E+01 -.449E+01   0.303E-14 -.686E-02 0.278E-01
   0.187E-14 0.217E+02 -.515E+03   -.397E-14 -.257E+02 0.519E+03   0.327E-19 0.402E+01 -.448E+01   -.925E-15 -.129E-02 0.268E-01
   0.911E-14 0.282E+02 -.568E+03   -.136E-14 -.318E+02 0.573E+03   0.133E-18 0.398E+01 -.438E+01   -.214E-14 0.554E-02 -.345E-01
   0.619E-14 0.217E+02 0.260E+03   -.263E-14 -.257E+02 -.255E+03   -.187E-19 0.402E+01 -.449E+01   -.160E-14 0.326E-05 0.353E-01
   0.440E-15 0.217E+02 0.260E+03   -.291E-14 -.257E+02 -.255E+03   0.536E-19 0.402E+01 -.449E+01   0.292E-14 0.326E-05 0.353E-01
   0.625E-14 0.217E+02 0.204E+03   -.253E-15 -.257E+02 -.200E+03   0.384E-20 0.402E+01 -.449E+01   -.246E-14 -.131E-04 0.359E-01
   0.548E-14 0.217E+02 0.481E+03   -.316E-14 -.257E+02 -.477E+03   -.518E-20 0.402E+01 -.449E+01   0.192E-15 -.686E-02 0.278E-01
   0.854E-15 0.282E+02 -.568E+03   -.165E-14 -.318E+02 0.573E+03   -.109E-18 0.398E+01 -.438E+01   0.271E-15 0.554E-02 -.345E-01
   0.577E-15 0.217E+02 0.204E+03   -.460E-15 -.257E+02 -.200E+03   0.435E-19 0.402E+01 -.449E+01   0.192E-14 -.131E-04 0.359E-01
   0.517E-14 0.217E+02 0.149E+03   -.490E-14 -.257E+02 -.145E+03   -.448E-19 0.402E+01 -.449E+01   -.446E-15 -.146E-04 0.363E-01
   0.567E-14 0.217E+02 -.460E+03   -.314E-15 -.257E+02 0.464E+03   -.681E-19 0.402E+01 -.449E+01   -.596E-14 -.810E-05 0.331E-01
   0.415E-15 0.217E+02 -.404E+03   -.278E-14 -.257E+02 0.409E+03   -.448E-19 0.402E+01 -.449E+01   -.438E-14 0.212E-04 0.347E-01
   0.760E-14 0.217E+02 -.294E+03   -.431E-14 -.257E+02 0.298E+03   -.931E-19 0.402E+01 -.449E+01   -.607E-14 -.184E-04 0.362E-01
   0.432E-14 0.217E+02 0.937E+02   -.247E-14 -.257E+02 -.892E+02   0.527E-19 0.402E+01 -.449E+01   -.412E-14 -.158E-04 0.364E-01
   0.863E-16 0.217E+02 0.937E+02   -.292E-14 -.257E+02 -.892E+02   -.288E-20 0.402E+01 -.449E+01   0.278E-15 -.158E-04 0.364E-01
   0.312E-14 0.217E+02 0.383E+02   -.553E-14 -.257E+02 -.339E+02   -.364E-19 0.402E+01 -.449E+01   -.222E-14 -.454E-05 0.360E-01
   0.654E-15 0.217E+02 0.426E+03   -.529E-14 -.257E+02 -.421E+03   0.927E-19 0.402E+01 -.449E+01   0.367E-14 -.360E-03 0.347E-01
   0.343E-14 0.217E+02 0.370E+03   -.437E-14 -.257E+02 -.366E+03   0.359E-20 0.402E+01 -.449E+01   -.873E-17 0.631E-05 0.349E-01
   0.600E-13 -.938E+02 -.165E+04   -.659E-14 0.119E+03 0.162E+04   -.283E-17 -.249E+02 0.281E+02   -.862E-13 -.705E-04 0.177E+00
   0.202E-14 -.938E+02 -.220E+04   0.169E-14 0.119E+03 0.217E+04   0.154E-17 -.249E+02 0.281E+02   -.321E-13 -.187E-03 0.159E+00
   -.384E-14 -.938E+02 -.165E+04   -.142E-13 0.119E+03 0.162E+04   -.259E-17 -.249E+02 0.281E+02   -.505E-13 -.705E-04 0.177E+00
   -.153E-14 -.938E+02 -.137E+04   -.867E-14 0.119E+03 0.134E+04   0.128E-17 -.249E+02 0.281E+02   -.419E-13 -.315E-04 0.181E+00
   0.952E-13 -.938E+02 -.137E+04   -.161E-13 0.119E+03 0.134E+04   0.157E-17 -.249E+02 0.281E+02   -.810E-13 -.315E-04 0.181E+00
   0.567E-13 -.938E+02 -.193E+04   -.473E-14 0.119E+03 0.190E+04   -.341E-17 -.249E+02 0.281E+02   -.923E-13 -.165E-03 0.170E+00
   -.637E-14 -.938E+02 -.193E+04   -.107E-13 0.119E+03 0.190E+04   -.180E-17 -.249E+02 0.281E+02   -.590E-13 -.165E-03 0.170E+00
   0.749E-13 -.938E+02 -.220E+04   -.990E-14 0.119E+03 0.217E+04   0.160E-17 -.249E+02 0.281E+02   -.624E-13 -.187E-03 0.159E+00
   0.762E-13 -.938E+02 -.110E+04   -.364E-14 0.119E+03 0.107E+04   0.701E-18 -.249E+02 0.281E+02   -.691E-13 -.135E-04 0.180E+00
   0.831E-13 -.938E+02 0.288E+03   -.803E-14 0.119E+03 -.317E+03   -.258E-17 -.249E+02 0.281E+02   -.171E-13 -.101E-03 0.179E+00
   0.787E-13 -.938E+02 -.818E+03   -.191E-15 0.119E+03 0.790E+03   0.238E-17 -.249E+02 0.281E+02   -.568E-13 -.289E-05 0.178E+00
   -.418E-14 -.990E+02 0.277E+04   0.228E-14 0.126E+03 -.280E+04   -.126E-16 -.261E+02 0.319E+02   0.370E-13 0.287E-01 -.137E+00
   0.803E-13 -.990E+02 0.277E+04   -.506E-14 0.126E+03 -.280E+04   0.840E-17 -.261E+02 0.319E+02   0.824E-14 0.287E-01 -.137E+00
   -.110E-14 -.937E+02 0.250E+04   0.263E-15 0.119E+03 -.253E+04   -.217E-17 -.250E+02 0.282E+02   0.493E-13 0.193E-02 0.160E+00
   0.600E-13 -.937E+02 0.250E+04   -.707E-14 0.119E+03 -.253E+04   -.295E-18 -.250E+02 0.282E+02   0.180E-13 0.193E-02 0.160E+00
   -.393E-14 -.938E+02 0.223E+04   -.937E-14 0.119E+03 -.225E+04   0.301E-17 -.249E+02 0.281E+02   0.505E-13 -.249E-05 0.174E+00
   0.590E-13 -.938E+02 0.223E+04   -.167E-13 0.119E+03 -.225E+04   -.303E-17 -.249E+02 0.281E+02   0.155E-13 -.249E-05 0.174E+00
   0.890E-15 -.938E+02 0.195E+04   -.705E-14 0.119E+03 -.198E+04   -.124E-17 -.249E+02 0.281E+02   0.641E-13 -.188E-03 0.175E+00
   0.685E-13 -.938E+02 0.195E+04   -.144E-13 0.119E+03 -.198E+04   0.132E-17 -.249E+02 0.281E+02   0.273E-13 -.188E-03 0.175E+00
   0.561E-15 -.938E+02 0.167E+04   -.410E-14 0.119E+03 -.170E+04   -.306E-17 -.249E+02 0.281E+02   0.454E-13 -.133E-03 0.176E+00
   0.855E-13 -.938E+02 0.167E+04   -.114E-13 0.119E+03 -.170E+04   0.175E-17 -.249E+02 0.281E+02   0.513E-14 -.133E-03 0.176E+00
   -.158E-14 -.938E+02 0.140E+04   -.179E-14 0.119E+03 -.142E+04   -.246E-17 -.249E+02 0.281E+02   0.445E-13 -.377E-04 0.178E+00
   0.870E-13 -.938E+02 0.140E+04   -.907E-14 0.119E+03 -.142E+04   0.264E-17 -.249E+02 0.281E+02   0.406E-14 -.377E-04 0.178E+00
   0.223E-14 -.938E+02 0.112E+04   -.414E-14 0.119E+03 -.115E+04   0.105E-17 -.249E+02 0.281E+02   0.525E-13 -.435E-04 0.180E+00
   0.869E-13 -.938E+02 0.112E+04   -.114E-13 0.119E+03 -.115E+04   0.645E-18 -.249E+02 0.281E+02   0.117E-13 -.435E-04 0.180E+00
   -.439E-14 -.938E+02 0.842E+03   -.219E-14 0.119E+03 -.870E+03   0.103E-17 -.249E+02 0.281E+02   0.477E-13 -.334E-04 0.182E+00
   0.747E-13 -.938E+02 0.842E+03   -.112E-13 0.119E+03 -.870E+03   0.107E-17 -.249E+02 0.281E+02   0.528E-14 -.334E-04 0.182E+00
   -.124E-14 -.938E+02 0.565E+03   -.411E-15 0.119E+03 -.593E+03   0.122E-17 -.249E+02 0.281E+02   0.238E-13 -.225E-04 0.181E+00
   0.789E-13 -.938E+02 0.565E+03   -.628E-14 0.119E+03 -.593E+03   -.165E-17 -.249E+02 0.281E+02   -.192E-13 -.225E-04 0.181E+00
   -.453E-14 -.938E+02 0.288E+03   -.163E-13 0.119E+03 -.317E+03   -.295E-17 -.249E+02 0.281E+02   0.257E-13 -.101E-03 0.179E+00
   -.328E-14 -.937E+02 -.248E+04   -.770E-14 0.119E+03 0.245E+04   -.227E-18 -.244E+02 0.288E+02   -.301E-13 -.137E-01 0.389E-01
   -.113E-14 -.938E+02 0.118E+02   -.976E-14 0.119E+03 -.398E+02   -.301E-17 -.249E+02 0.281E+02   0.682E-14 -.111E-03 0.176E+00
   0.798E-13 -.938E+02 0.118E+02   -.167E-13 0.119E+03 -.398E+02   0.185E-17 -.249E+02 0.281E+02   -.361E-13 -.111E-03 0.176E+00
   -.116E-14 -.938E+02 -.265E+03   0.218E-14 0.119E+03 0.237E+03   -.118E-17 -.249E+02 0.281E+02   -.123E-13 -.827E-04 0.175E+00
   0.636E-13 -.938E+02 -.265E+03   -.683E-14 0.119E+03 0.237E+03   0.792E-18 -.249E+02 0.281E+02   -.548E-13 -.827E-04 0.175E+00
   -.473E-14 -.938E+02 -.542E+03   -.248E-14 0.119E+03 0.514E+03   -.431E-18 -.249E+02 0.281E+02   0.445E-14 -.459E-04 0.175E+00
   0.679E-13 -.938E+02 -.542E+03   -.989E-14 0.119E+03 0.514E+03   -.426E-18 -.249E+02 0.281E+02   -.373E-13 -.459E-04 0.175E+00
   -.127E-14 -.938E+02 -.818E+03   -.768E-14 0.119E+03 0.790E+03   0.264E-17 -.249E+02 0.281E+02   -.171E-13 -.289E-05 0.178E+00
   0.147E-14 -.938E+02 -.110E+04   -.122E-13 0.119E+03 0.107E+04   0.155E-17 -.249E+02 0.281E+02   -.274E-13 -.135E-04 0.180E+00
   0.883E-13 -.937E+02 -.248E+04   -.150E-13 0.119E+03 0.245E+04   0.354E-18 -.244E+02 0.288E+02   -.592E-13 -.137E-01 0.389E-01
 -----------------------------------------------------------------------------------------------
   0.245E-11 0.685E+03 -.759E+03   -.564E-13 0.104E-11 0.227E-11   -.111E-17 -.665E+03 0.764E+03   -.927E-12 -.503E-01 0.124E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -74.40952     83.35328        -0.000000     -1.087154      0.856378
      0.00000    -51.78731     58.01197         0.000000     -0.001092      0.049077
      2.00932    -42.94367     51.67664         0.000000     -0.001038      0.048925
      2.00932    -68.39365     80.18562         0.000000     -0.028174      0.068630
      0.00000    -68.75396     77.01796         0.000000     -0.002402      0.050264
      0.00000    -31.99289     35.83832         0.000000     -0.001082      0.049069
      2.00932    -31.63257     39.00599         0.000000     -0.000994      0.048887
      2.00932    -48.59922     58.01197         0.000000     -0.001092      0.049077
      0.00000    -48.95954     54.84431        -0.000000     -0.001204      0.049085
      0.00000    -63.09841     70.68263         0.000000     -0.001046      0.048730
      2.00932    -28.80479     35.83832        -0.000000     -0.001082      0.049069
      0.00000    -34.82066     39.00599         0.000000     -0.000994      0.048887
      2.00932    -62.73810     73.85029        -0.000000     -0.001268      0.048910
      2.00932    -45.77145     54.84431        -0.000000     -0.001204      0.049085
      0.00000    -37.64844     42.17365         0.000000     -0.000945      0.048827
      2.00932    -37.28812     45.34131        -0.000000     -0.000897      0.048741
      0.00000    -46.13176     51.67664         0.000000     -0.001038      0.048925
      2.00932    -65.56587     77.01796         0.000000     -0.002402      0.050264
      0.00000    -65.92619     73.85029         0.000000     -0.001268      0.048910
      0.00000    -40.47621     45.34131         0.000000     -0.000897      0.048741
      2.00932    -40.11590     48.50898        -0.000000     -0.001121      0.048934
      2.00932    -34.46035     42.17365        -0.000000     -0.000945      0.048827
      0.00000    -29.16511     32.67066        -0.000000     -0.001198      0.049213
      0.00000    -43.30399     48.50898        -0.000000     -0.001121      0.048934
      2.00932    -23.14924     29.50299         0.000000     -0.001634      0.049915
      2.00932    -20.32147     26.33533        -0.000000     -0.032973      0.071370
      2.00932    -59.91032     70.68263        -0.000000     -0.001046      0.048730
      0.00000    -57.44286     64.34730        -0.000000     -0.000986      0.048873
      2.00932    -51.42700     61.17964        -0.000000     -0.001115      0.049070
      2.00932    -57.08255     67.51496         0.000000     -0.000899      0.048729
      2.00932    -71.22142     83.35328        -0.000000     -1.087154      0.856378
      0.00000    -71.58174     80.18562         0.000000     -0.028174      0.068630
      0.00000    -23.50956     26.33533        -0.000000     -0.032973      0.071370
      0.00000    -20.68178     23.16766         0.000000     -0.887699      0.999350
      0.00000    -60.27064     67.51496         0.000000     -0.000899      0.048729
      2.00932    -17.49369     23.16766        -0.000000     -0.887699      0.999350
      2.00932    -54.25477     64.34730         0.000000     -0.000986      0.048873
      0.00000    -54.61509     61.17964        -0.000000     -0.001115      0.049070
      0.00000    -26.33734     29.50299        -0.000000     -0.001634      0.049915
      2.00932    -25.97702     32.67066         0.000000     -0.001198      0.049213
      2.00932    -63.46560     74.66523        -0.000000     -0.073481     -0.176406
      2.00932    -43.67117     52.49158        -0.000000     -0.073611     -0.176096
      0.00000    -44.03149     49.32392        -0.000000     -0.073628     -0.175977
      0.00000    -58.17036     65.16224         0.000000     -0.073616     -0.176053
      0.00000    -52.51481     58.82691        -0.000000     -0.073519     -0.176268
      2.00932    -46.49895     55.65925         0.000000     -0.073495     -0.176242
      0.00000    -46.85926     52.49158        -0.000000     -0.073611     -0.176096
      2.00932    -54.98227     65.16224         0.000000     -0.073616     -0.176053
      0.00000    -55.34259     61.99458        -0.000000     -0.073545     -0.176178
      0.00000    -49.68704     55.65925        -0.000000     -0.073495     -0.176242
      0.00000    -60.99814     68.32991         0.000000     -0.073665     -0.175962
      2.00932    -60.63782     71.49757        -0.000000     -0.073572     -0.176101
      2.00932    -52.15450     61.99458        -0.000000     -0.073545     -0.176178
      0.00000    -63.82591     71.49757        -0.000000     -0.073572     -0.176101
      2.00932    -49.32672     58.82691        -0.000000     -0.073519     -0.176268
      0.00000    -38.37593     42.98859        -0.000000     -0.073655     -0.175926
      0.00000    -29.89261     33.48560        -0.000000     -0.073491     -0.176234
      2.00932    -21.04897     27.15027        -0.000000     -0.072461     -0.174655
      0.00000    -27.06483     30.31793        -0.000000     -0.073533     -0.176254
      2.00932    -26.70452     33.48560        -0.000000     -0.073491     -0.176234
      2.00932    -69.12115     81.00056        -0.000000     -0.058489     -0.182517
      0.00000    -69.48146     77.83290        -0.000000     -0.072719     -0.177373
      0.00000    -21.40928     23.98261        -0.000000     -0.094504     -0.248054
      0.00000    -72.30924     81.00056        -0.000000     -0.058489     -0.182517
      2.00932    -71.94892     84.16823        -0.000000      0.270783     -0.423553
      2.00932    -29.53229     36.65326        -0.000000     -0.073538     -0.176172
      0.00000    -32.72038     36.65326        -0.000000     -0.073538     -0.176172
      2.00932    -32.36007     39.82093        -0.000000     -0.073623     -0.176055
      2.00932    -18.22119     23.98261        -0.000000     -0.094504     -0.248054
      0.00000    -75.13701     84.16823        -0.000000      0.270783     -0.423553
      0.00000    -35.54816     39.82093        -0.000000     -0.073623     -0.176055
      2.00932    -35.18784     42.98859        -0.000000     -0.073655     -0.175926
      2.00932    -66.29337     77.83290        -0.000000     -0.072719     -0.177373
      0.00000    -66.65369     74.66523         0.000000     -0.073481     -0.176406
      2.00932    -57.81005     68.32991         0.000000     -0.073665     -0.175962
      2.00932    -38.01562     46.15626        -0.000000     -0.073716     -0.175905
      0.00000    -41.20371     46.15626        -0.000000     -0.073716     -0.175905
      2.00932    -40.84339     49.32392        -0.000000     -0.073628     -0.175977
      0.00000    -24.23706     27.15027        -0.000000     -0.072461     -0.174655
      2.00932    -23.87674     30.31793        -0.000000     -0.073533     -0.176254
      2.00932    -61.96565     72.98499        -0.000000      0.074853      0.126383
      0.00000    -70.80929     79.32032        -0.000000      0.088056      0.116398
      0.00000    -65.15374     72.98499        -0.000000      0.074853      0.126383
      0.00000    -62.32596     69.81733         0.000000      0.074621      0.126789
      2.00932    -59.13787     69.81733        -0.000000      0.074621      0.126789
      2.00932    -64.79342     76.15266         0.000000      0.075515      0.126108
      0.00000    -67.98151     76.15266         0.000000      0.075515      0.126108
      2.00932    -67.62120     79.32032        -0.000000      0.088056      0.116398
      2.00932    -56.31010     66.64967         0.000000      0.074287      0.127224
      2.00932    -42.17122     50.81135         0.000000      0.074668      0.126878
      2.00932    -53.48232     63.48200        -0.000000      0.074383      0.127429
      0.00000    -19.90933     22.30237         0.000000      1.011027     -0.812359
      2.00932    -16.72124     22.30237         0.000000      1.011027     -0.812359
      0.00000    -22.73711     25.47003        -0.000000      0.093688      0.117052
      2.00932    -19.54902     25.47003         0.000000      0.093688      0.117052
      0.00000    -25.56488     28.63770        -0.000000      0.075160      0.127454
      2.00932    -22.37679     28.63770         0.000000      0.075160      0.127454
      0.00000    -28.39266     31.80536         0.000000      0.074604      0.127462
      2.00932    -25.20457     31.80536         0.000000      0.074604      0.127462
      0.00000    -31.22043     34.97302         0.000000      0.074501      0.127554
      2.00932    -28.03234     34.97302         0.000000      0.074501      0.127554
      0.00000    -34.04821     38.14069         0.000000      0.074302      0.127478
      2.00932    -30.86012     38.14069        -0.000000      0.074302      0.127478
      0.00000    -36.87598     41.30835        -0.000000      0.074462      0.127208
      2.00932    -33.68789     41.30835        -0.000000      0.074462      0.127208
      0.00000    -39.70376     44.47602         0.000000      0.074484      0.126927
      2.00932    -36.51567     44.47602        -0.000000      0.074484      0.126927
      0.00000    -42.53154     47.64368        -0.000000      0.074735      0.126702
      2.00932    -39.34344     47.64368         0.000000      0.074735      0.126702
      0.00000    -45.35931     50.81135        -0.000000      0.074668      0.126878
      0.00000    -73.63706     82.48799        -0.000000      0.798925     -0.387508
      0.00000    -48.18709     53.97901         0.000000      0.074667      0.127073
      2.00932    -44.99900     53.97901        -0.000000      0.074667      0.127073
      0.00000    -51.01486     57.14667        -0.000000      0.074620      0.127311
      2.00932    -47.82677     57.14667        -0.000000      0.074620      0.127311
      0.00000    -53.84264     60.31434        -0.000000      0.074444      0.127441
      2.00932    -50.65455     60.31434        -0.000000      0.074444      0.127441
      0.00000    -56.67041     63.48200         0.000000      0.074383      0.127429
      0.00000    -59.49819     66.64967        -0.000000      0.074287      0.127224
      2.00932    -70.44897     82.48799        -0.000000      0.798925     -0.387508
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     19.403187     17.315752


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -804.15062582 eV

  energy  without entropy=     -804.14433330  energy(sigma->0) =     -804.14747956
 


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


    POTLOK:  cpu time      1.3248: real time      1.3324


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


 writing wavefunctions
     LOOP+:  cpu time   7261.8730: real time   7324.5743
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   802816. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     149305. kBytes
   fftplans  :      84836. kBytes
   grid      :     147589. kBytes
   one-center:         92. kBytes
   wavefun   :     390994. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7391.094
                            User time (sec):     7285.547
                          System time (sec):      105.547
                         Elapsed time (sec):     7455.131
  
                   Maximum memory used (kb):     1555984.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1086407
                          Major page faults:          107
                 Voluntary context switches:         1352
