 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  22:55:46
 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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.800-  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.95E-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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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     18.7750: real time     18.8926
 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      0.0064: real time      0.0064


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




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


    POTLOK:  cpu time      1.3339: real time      1.3413
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time    291.7539: real time    294.2736
 BZINTS: Fermi energy:   -3.242536;  400.000000 electrons
         Band energy:-0.443329E+04;  BLOECHL correction:   -0.007190
       DOS:  cpu time      0.0291: real time      0.0293
    CHARGE:  cpu time      7.8821: real time      7.9407
    MIXING:  cpu time      0.0445: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time    301.0641: real time    303.6502

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) :-0.7960835E+03  (-0.9615708E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8064819 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) = 0.38535E-01    rms(broyden)= 0.38534E-01
  rms(prec ) = 0.48653E-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 =         0.00000000
  eigenvalues    EBANDS =     -4433.28867891
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08346921 eV

  energy without entropy =     -796.08346921  energy(sigma->0) =     -796.08346921


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




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


    POTLOK:  cpu time      1.3165: real time      1.3242
    SETDIJ:  cpu time      0.0168: real time      0.0168
     EDDAV:  cpu time    364.9268: real time    368.0016
 BZINTS: Fermi energy:   -2.993815;  400.000000 electrons
         Band energy:-0.443727E+04;  BLOECHL correction:   -0.014551
       DOS:  cpu time      0.0255: real time      0.0256
    CHARGE:  cpu time      7.8216: real time      7.8755
    MIXING:  cpu time      0.0466: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time    374.1538: real time    377.2909

 eigenvalue-minimisations  :  7184
 total energy-change (2. order) :-0.2225781E+01  (-0.3176273E-01)
 number of electron     400.0000008 magnetization 
 augmentation part       11.6994478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.781245     -0.875148 electrons x Angstroem
 Tr[quadrupol]     -2692.774012

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067339 eV
 added-field ion interaction         35.190354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16040E+01    rms(broyden)= 0.16040E+01
  rms(prec ) = 0.20342E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0197
  0.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       302.00610703
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760425.32589452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.09429559
  PAW double counting   =     36093.57168359   -36176.84623379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4437.27326982
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -798.30925003 eV

  energy without entropy =     -798.30925003  energy(sigma->0) =     -798.30925003


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




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


    POTLOK:  cpu time      1.3216: real time      1.3298
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time    338.9474: real time    341.7883
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.217077;  399.998431 electrons
         Band energy:-0.443320E+04;  BLOECHL correction:   -0.009384
       DOS:  cpu time      0.0215: real time      0.0216
    CHARGE:  cpu time      7.8825: real time      7.9468
    MIXING:  cpu time      0.0453: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time    348.2341: real time    351.1480

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.2192761E+01  (-0.3451697E+00)
 number of electron     400.0000008 magnetization 
 augmentation part       11.7771989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.723530     -0.810495 electrons x Angstroem
 Tr[quadrupol]     -2692.592387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057757 eV
 added-field ion interaction         32.590631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18959E+00    rms(broyden)= 0.18958E+00
  rms(prec ) = 0.24124E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0821
  0.1395  0.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.41596606
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.55623910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04151099
  PAW double counting   =     36090.48079975   -36173.75348006
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.20910827
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11648873 eV

  energy without entropy =     -796.11648873  energy(sigma->0) =     -796.11648873


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




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


    POTLOK:  cpu time      1.3047: real time      1.3136
    SETDIJ:  cpu time      0.0166: real time      0.0166
     EDDAV:  cpu time    306.6415: real time    309.7339
 BZINTS: Fermi energy:   -3.250530;  400.000000 electrons
         Band energy:-0.443368E+04;  BLOECHL correction:   -0.005345
       DOS:  cpu time      0.0269: real time      0.0270
    CHARGE:  cpu time      7.8504: real time      7.9109
    MIXING:  cpu time      0.0440: real time      0.0442
    --------------------------------------------
      LOOP:  cpu time    315.8841: real time    319.0463

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.3285782E-01  ( 0.1472631E-02)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8093593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.716312     -0.802410 electrons x Angstroem
 Tr[quadrupol]     -2692.462152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056610 eV
 added-field ion interaction         32.265501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51683E-01    rms(broyden)= 0.51674E-01
  rms(prec ) = 0.66006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3311
  0.8304  0.0247  0.1381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.09198267
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.71603955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03002483
  PAW double counting   =     36089.46415123   -36172.73370297
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.68410902
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08363091 eV

  energy without entropy =     -796.08363091  energy(sigma->0) =     -796.08363091


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




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


    POTLOK:  cpu time      1.3099: real time      1.3168
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time    267.9644: real time    270.3170
 BZINTS: Fermi energy:   -3.243348;  400.000000 electrons
         Band energy:-0.443362E+04;  BLOECHL correction:   -0.012228
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time      7.9044: real time      7.9568
    MIXING:  cpu time      0.0456: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time    277.2646: real time    279.6770

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) :-0.4713657E-02  (-0.4176740E-04)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8004228 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718035     -0.804340 electrons x Angstroem
 Tr[quadrupol]     -2692.476494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056883 eV
 added-field ion interaction         32.343119 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16045E-01    rms(broyden)= 0.16045E-01
  rms(prec ) = 0.19875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3570
  0.7352  0.0247  0.1357  0.5323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.16932848
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.86627631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03493866
  PAW double counting   =     36089.68123803   -36172.95200338
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.61963193
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08834457 eV

  energy without entropy =     -796.08834457  energy(sigma->0) =     -796.08834457


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




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


    POTLOK:  cpu time      1.3083: real time      1.3158
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    296.8813: real time    299.4674
 BZINTS: Fermi energy:   -3.243991;  400.000000 electrons
         Band energy:-0.443364E+04;  BLOECHL correction:   -0.012141
       DOS:  cpu time      0.0280: real time      0.0281
    CHARGE:  cpu time      7.8268: real time      7.8918
    MIXING:  cpu time      0.0464: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time    306.1061: real time    308.7653

 eigenvalue-minimisations  :  5608
 total energy-change (2. order) : 0.1508800E-03  (-0.3442513E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8005708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717981     -0.804280 electrons x Angstroem
 Tr[quadrupol]     -2692.471968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056875 eV
 added-field ion interaction         32.340710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14921E-01    rms(broyden)= 0.14921E-01
  rms(prec ) = 0.18665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  1.0297  1.0297  0.8920  0.0247  0.1364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.16692740
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.84316630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03472542
  PAW double counting   =     36089.66954320   -36172.94029659
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.63998871
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08819369 eV

  energy without entropy =     -796.08819369  energy(sigma->0) =     -796.08819369


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




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


    POTLOK:  cpu time      1.3087: real time      1.3172
    SETDIJ:  cpu time      0.0170: real time      0.0170
     EDDAV:  cpu time    255.9439: real time    258.1989
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.246348;  399.932148 electrons
         Band energy:-0.443350E+04;  BLOECHL correction:   -0.007383
       DOS:  cpu time      0.0215: real time      0.0215
    CHARGE:  cpu time      7.9295: real time      7.9823
    MIXING:  cpu time      0.0476: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time    265.2681: real time    267.5848

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.4677046E-02  (-0.4916954E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8048901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717535     -0.803781 electrons x Angstroem
 Tr[quadrupol]     -2692.450795

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056804 eV
 added-field ion interaction         32.320631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19144E-01    rms(broyden)= 0.19143E-01
  rms(prec ) = 0.24122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5176
  0.9955  0.9955  0.7000  0.0247  0.1365  0.2535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14691928
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.73355903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03395138
  PAW double counting   =     36089.80970791   -36173.08051726
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.72408082
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08351664 eV

  energy without entropy =     -796.08351664  energy(sigma->0) =     -796.08351664


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




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


    POTLOK:  cpu time      1.3062: real time      1.3131
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    234.6459: real time    236.6626
 BZINTS: Fermi energy:   -3.246162;  400.000000 electrons
         Band energy:-0.443370E+04;  BLOECHL correction:   -0.011294
       DOS:  cpu time      0.0258: real time      0.0258
    CHARGE:  cpu time      7.8452: real time      7.8980
    MIXING:  cpu time      0.0475: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time    243.8887: real time    245.9654

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.3857919E-02  (-0.6021681E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8044657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717615     -0.803870 electrons x Angstroem
 Tr[quadrupol]     -2692.455113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056816 eV
 added-field ion interaction         32.324205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15190E-01    rms(broyden)= 0.15190E-01
  rms(prec ) = 0.18849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4610
  0.9722  0.9722  0.7550  0.0247  0.1365  0.3112  0.0551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15048046
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.76693089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03459116
  PAW double counting   =     36089.83074114   -36173.10160012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.69871821
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08737456 eV

  energy without entropy =     -796.08737456  energy(sigma->0) =     -796.08737456


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




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


    POTLOK:  cpu time      1.3076: real time      1.3155
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    227.7224: real time    229.7206
 BZINTS: Fermi energy:   -3.246041;  400.000000 electrons
         Band energy:-0.443372E+04;  BLOECHL correction:   -0.011379
       DOS:  cpu time      0.0280: real time      0.0281
    CHARGE:  cpu time      7.9403: real time      7.9934
    MIXING:  cpu time      0.0499: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time    237.0623: real time    239.1219

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.7046681E-04  (-0.2377236E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8044183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717623     -0.803879 electrons x Angstroem
 Tr[quadrupol]     -2692.452668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056818 eV
 added-field ion interaction         32.324594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14608E-01    rms(broyden)= 0.14608E-01
  rms(prec ) = 0.18118E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  0.9765  0.9765  0.7521  0.0247  0.1365  0.3375  0.0986  0.0986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15086836
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.74795155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03443318
  PAW double counting   =     36089.80582346   -36173.07666267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.71801770
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08744503 eV

  energy without entropy =     -796.08744503  energy(sigma->0) =     -796.08744503


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




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


    POTLOK:  cpu time      1.3072: real time      1.3140
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time    200.5005: real time    202.2085
 BZINTS: Fermi energy:   -3.246090;  400.000000 electrons
         Band energy:-0.443372E+04;  BLOECHL correction:   -0.011344
       DOS:  cpu time      0.0286: real time      0.0287
    CHARGE:  cpu time      7.8574: real time      7.9110
    MIXING:  cpu time      0.0534: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time    209.7634: real time    211.5325

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.2821320E-04  (-0.7981030E-08)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8044509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717613     -0.803867 electrons x Angstroem
 Tr[quadrupol]     -2692.452999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056816 eV
 added-field ion interaction         32.324106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14818E-01    rms(broyden)= 0.14818E-01
  rms(prec ) = 0.18401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5269
  0.9739  0.9739  0.4560  0.4560  0.0247  0.1365  0.6806  0.5203  0.5203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15038254
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.75021770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03442760
  PAW double counting   =     36089.80648319   -36173.07732001
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.71523432
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08741682 eV

  energy without entropy =     -796.08741682  energy(sigma->0) =     -796.08741682


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




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


    POTLOK:  cpu time      1.3057: real time      1.3149
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time    232.3812: real time    234.3425
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.245306;  400.024876 electrons
         Band energy:-0.443372E+04;  BLOECHL correction:   -0.011128
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time      7.9183: real time      7.9732
    MIXING:  cpu time      0.0538: real time      0.0540
    --------------------------------------------
      LOOP:  cpu time    241.6960: real time    243.7219

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) : 0.1650835E-03  (-0.2520123E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8052854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717565     -0.803814 electrons x Angstroem
 Tr[quadrupol]     -2692.464382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056809 eV
 added-field ion interaction         32.321981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22326E-01    rms(broyden)= 0.22326E-01
  rms(prec ) = 0.28343E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5947
  1.0956  0.6577  0.6577  0.8291  0.8291  0.0247  0.1365  0.6426  0.6426  0.4309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14826471
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760423.82665720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03473130
  PAW double counting   =     36089.84968381   -36173.12051793
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.63681832
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08725173 eV

  energy without entropy =     -796.08725173  energy(sigma->0) =     -796.08725173


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




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


    POTLOK:  cpu time      1.3064: real time      1.3134
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time    246.1354: real time    248.2325
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244442;  400.021325 electrons
         Band energy:-0.443352E+04;  BLOECHL correction:   -0.011304
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time      7.8421: real time      7.8999
    MIXING:  cpu time      0.0521: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time    255.3778: real time    257.5402

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.9338823E-04  (-0.1036414E-05)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8049483 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717726     -0.803994 electrons x Angstroem
 Tr[quadrupol]     -2692.494577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056834 eV
 added-field ion interaction         32.329219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19895E-01    rms(broyden)= 0.19895E-01
  rms(prec ) = 0.25284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5533
  0.6881  0.6881  1.0937  0.8213  0.8213  0.0247  0.6290  0.6290  0.1365  0.4265
  0.1278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15547700
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.01629869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03536777
  PAW double counting   =     36089.91522439   -36173.18600013
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.45517736
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08734512 eV

  energy without entropy =     -796.08734512  energy(sigma->0) =     -796.08734512


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




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


    POTLOK:  cpu time      1.3083: real time      1.3155
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    231.1098: real time    233.1415
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244034;  399.952057 electrons
         Band energy:-0.443325E+04;  BLOECHL correction:   -0.007506
       DOS:  cpu time      0.0193: real time      0.0194
    CHARGE:  cpu time      7.8887: real time      7.9464
    MIXING:  cpu time      0.0549: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time    240.3961: real time    242.4930

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.3780360E-02  (-0.1661965E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8051664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717727     -0.803996 electrons x Angstroem
 Tr[quadrupol]     -2692.501091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056834 eV
 added-field ion interaction         32.329267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23252E-01    rms(broyden)= 0.23252E-01
  rms(prec ) = 0.29529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5884
  1.2336  0.6438  0.6438  0.8032  0.8032  0.5285  0.5285  0.6639  0.6639  0.0247
  0.1365  0.3877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15552528
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.05813418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03554604
  PAW double counting   =     36089.92580757   -36173.19657533
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.40979603
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08356476 eV

  energy without entropy =     -796.08356476  energy(sigma->0) =     -796.08356476


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




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


    POTLOK:  cpu time      1.3066: real time      1.3138
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time    221.7781: real time    223.6917
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244220;  400.021706 electrons
         Band energy:-0.443352E+04;  BLOECHL correction:   -0.011290
       DOS:  cpu time      0.0204: real time      0.0204
    CHARGE:  cpu time      7.8566: real time      7.9127
    MIXING:  cpu time      0.0553: real time      0.0556
    --------------------------------------------
      LOOP:  cpu time    231.0314: real time    233.0087

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.3766844E-02  (-0.2337416E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8049368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717736     -0.804005 electrons x Angstroem
 Tr[quadrupol]     -2692.493957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056836 eV
 added-field ion interaction         32.329651 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19851E-01    rms(broyden)= 0.19851E-01
  rms(prec ) = 0.25312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  1.2460  0.6650  0.6650  0.7435  0.7435  0.7997  0.7997  0.0247  0.1365  0.6360
  0.6360  0.4854  0.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15590798
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.01943046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03596275
  PAW double counting   =     36089.93132670   -36173.20213481
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.45302567
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08733160 eV

  energy without entropy =     -796.08733160  energy(sigma->0) =     -796.08733160


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




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


    POTLOK:  cpu time      1.3068: real time      1.3166
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    231.8889: real time    233.8360
 BZINTS: Fermi energy:   -3.244235;  400.000000 electrons
         Band energy:-0.443347E+04;  BLOECHL correction:   -0.011651
       DOS:  cpu time      0.0264: real time      0.0265
    CHARGE:  cpu time      7.8898: real time      7.9432
    MIXING:  cpu time      0.0587: real time      0.0590
    --------------------------------------------
      LOOP:  cpu time    241.1860: real time    243.1966

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) :-0.2765381E-03  (-0.2444768E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8039921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717887     -0.804174 electrons x Angstroem
 Tr[quadrupol]     -2692.491702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056860 eV
 added-field ion interaction         32.336456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11662E-01    rms(broyden)= 0.11662E-01
  rms(prec ) = 0.14678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  1.2509  1.2509  0.6753  0.6753  1.1322  1.0421  1.0421  0.0247  0.1365  0.7229
  0.7229  0.6089  0.6089  0.3740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.16268818
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.00987990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03652356
  PAW double counting   =     36089.94097367   -36173.21178941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.47018614
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08760814 eV

  energy without entropy =     -796.08760814  energy(sigma->0) =     -796.08760814


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




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


    POTLOK:  cpu time      1.3093: real time      1.3166
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time    231.6330: real time    233.5948
 BZINTS: Fermi energy:   -3.243158;  400.000000 electrons
         Band energy:-0.443345E+04;  BLOECHL correction:   -0.011874
       DOS:  cpu time      0.0280: real time      0.0281
    CHARGE:  cpu time      7.8376: real time      7.9014
    MIXING:  cpu time      0.0595: real time      0.0599
    --------------------------------------------
      LOOP:  cpu time    240.8800: real time    242.9136

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.3309648E-03  (-0.5029446E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8004786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718084     -0.804395 electrons x Angstroem
 Tr[quadrupol]     -2692.493613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056891 eV
 added-field ion interaction         32.345331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14215E-01    rms(broyden)= 0.14215E-01
  rms(prec ) = 0.17653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  1.0233  1.0233  1.1829  1.1829  0.6726  0.6726  0.8733  0.6960  0.6960  0.0247
  0.1365  0.6188  0.6188  0.3807  0.3807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.17153275
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.03631585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03772771
  PAW double counting   =     36090.00960862   -36173.28044036
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.45411388
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08793911 eV

  energy without entropy =     -796.08793911  energy(sigma->0) =     -796.08793911


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




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


    POTLOK:  cpu time      1.3077: real time      1.3171
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time    234.9602: real time    237.0130
 BZINTS: Fermi energy:   -3.243903;  400.000000 electrons
         Band energy:-0.443339E+04;  BLOECHL correction:   -0.011709
       DOS:  cpu time      0.0258: real time      0.0262
    CHARGE:  cpu time      7.9209: real time      7.9741
    MIXING:  cpu time      0.0640: real time      0.0647
    --------------------------------------------
      LOOP:  cpu time    244.2922: real time    246.4088

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.2530301E-03  (-0.9548674E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717992     -0.804292 electrons x Angstroem
 Tr[quadrupol]     -2692.503377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056876 eV
 added-field ion interaction         32.341175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12469E-01    rms(broyden)= 0.12469E-01
  rms(prec ) = 0.15593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7149
  1.3615  1.3615  0.9255  0.9255  0.6715  0.6715  1.0252  0.7539  0.7539  0.7144
  0.7144  0.0247  0.1365  0.5106  0.5106  0.3769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.16739098
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.09684333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03693012
  PAW double counting   =     36090.02396169   -36173.29476469
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.38842274
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08768608 eV

  energy without entropy =     -796.08768608  energy(sigma->0) =     -796.08768608


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




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


    POTLOK:  cpu time      1.3121: real time      1.3191
    SETDIJ:  cpu time      0.0153: real time      0.0153
     EDDAV:  cpu time    240.0966: real time    242.1980
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244197;  400.025869 electrons
         Band energy:-0.443347E+04;  BLOECHL correction:   -0.011287
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time      7.8455: real time      7.9061
    MIXING:  cpu time      0.0644: real time      0.0648
    --------------------------------------------
      LOOP:  cpu time    249.3558: real time    251.5253

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.3664567E-03  (-0.5407507E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8049728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717768     -0.804041 electrons x Angstroem
 Tr[quadrupol]     -2692.502502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056841 eV
 added-field ion interaction         32.331109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20944E-01    rms(broyden)= 0.20944E-01
  rms(prec ) = 0.26628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  1.5392  1.5392  1.4891  0.9075  0.9075  0.6708  0.6708  0.0247  0.6828  0.6828
  0.1365  0.7234  0.6827  0.6827  0.5472  0.5472  0.3789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15736038
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.09000044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03600773
  PAW double counting   =     36090.00379267   -36173.27456514
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.38397671
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08731962 eV

  energy without entropy =     -796.08731962  energy(sigma->0) =     -796.08731962


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




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


    POTLOK:  cpu time      1.3063: real time      1.3149
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time    224.0872: real time    226.0374
 BZINTS: Fermi energy:   -3.243509;  400.000000 electrons
         Band energy:-0.443336E+04;  BLOECHL correction:   -0.011861
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time      7.9033: real time      7.9643
    MIXING:  cpu time      0.0687: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time    233.4092: real time    235.4299

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) :-0.5929495E-03  (-0.4917183E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8004803 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718062     -0.804370 electrons x Angstroem
 Tr[quadrupol]     -2692.507168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056887 eV
 added-field ion interaction         32.344337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13677E-01    rms(broyden)= 0.13677E-01
  rms(prec ) = 0.17146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  1.7555  1.7555  0.9191  0.9191  0.6714  0.6714  1.0363  1.0363  0.0247  0.7279
  0.7279  0.7840  0.1365  0.6223  0.6223  0.4890  0.4890  0.3774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.17054144
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.12487565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03683361
  PAW double counting   =     36090.01238799   -36173.28316827
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.36369359
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08791257 eV

  energy without entropy =     -796.08791257  energy(sigma->0) =     -796.08791257


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




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


    POTLOK:  cpu time      1.3062: real time      1.3144
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time    207.3747: real time    209.1219
 BZINTS: Fermi energy:   -3.244268;  400.000000 electrons
         Band energy:-0.443335E+04;  BLOECHL correction:   -0.011700
       DOS:  cpu time      0.0282: real time      0.0283
    CHARGE:  cpu time      7.8307: real time      7.8829
    MIXING:  cpu time      0.0696: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time    216.6226: real time    218.4306

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.2521426E-03  (-0.1834657E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717915     -0.804206 electrons x Angstroem
 Tr[quadrupol]     -2692.507717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056864 eV
 added-field ion interaction         32.337745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12212E-01    rms(broyden)= 0.12212E-01
  rms(prec ) = 0.15321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  1.9006  1.9006  0.9492  0.9492  0.6719  0.6719  1.1305  1.1305  0.0247  0.7095
  0.7095  0.7402  0.7402  0.1365  0.6340  0.6340  0.4930  0.4930  0.3785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.16397343
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.12964920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03618037
  PAW double counting   =     36089.98458948   -36173.25534732
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.35146908
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08766043 eV

  energy without entropy =     -796.08766043  energy(sigma->0) =     -796.08766043


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




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


    POTLOK:  cpu time      1.3073: real time      1.3143
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time    213.6219: real time    215.8016
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244408;  399.945130 electrons
         Band energy:-0.443317E+04;  BLOECHL correction:   -0.007551
       DOS:  cpu time      0.0210: real time      0.0211
    CHARGE:  cpu time      7.9237: real time      7.9760
    MIXING:  cpu time      0.0768: real time      0.0772
    --------------------------------------------
      LOOP:  cpu time    222.9658: real time    225.2054

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.4083236E-02  (-0.2228838E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8048795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717690     -0.803954 electrons x Angstroem
 Tr[quadrupol]     -2692.504176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056828 eV
 added-field ion interaction         32.327583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20867E-01    rms(broyden)= 0.20867E-01
  rms(prec ) = 0.26463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  1.8784  1.8784  0.9551  0.9551  0.6719  0.6719  1.2675  1.2675  0.0247  0.1365
  0.7514  0.7514  0.6846  0.6846  0.6549  0.6549  0.5049  0.5049  0.3788  0.4668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15384636
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.11501719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03570538
  PAW double counting   =     36089.96575072   -36173.23650698
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.35141738
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08357719 eV

  energy without entropy =     -796.08357719  energy(sigma->0) =     -796.08357719


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




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


    POTLOK:  cpu time      1.3071: real time      1.3139
    SETDIJ:  cpu time      0.0204: real time      0.0206
     EDDAV:  cpu time    216.3236: real time    218.2100
 BZINTS: Fermi energy:   -3.244209;  400.000000 electrons
         Band energy:-0.443336E+04;  BLOECHL correction:   -0.011726
       DOS:  cpu time      0.0281: real time      0.0282
    CHARGE:  cpu time      7.8770: real time      7.9288
    MIXING:  cpu time      0.0762: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time    225.6324: real time    227.5781

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.4116539E-02  (-0.3128612E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717875     -0.804161 electrons x Angstroem
 Tr[quadrupol]     -2692.502719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056858 eV
 added-field ion interaction         32.335921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12448E-01    rms(broyden)= 0.12448E-01
  rms(prec ) = 0.15614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8261
  1.9985  1.9985  1.5381  1.5381  0.9553  0.9553  0.6718  0.6718  0.0247  0.7116
  0.7116  0.1365  0.7209  0.7209  0.7110  0.7110  0.6117  0.6117  0.4850  0.4850
  0.3786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.16215600
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.11647443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03644804
  PAW double counting   =     36089.98260962   -36173.25340058
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.36309428
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08769373 eV

  energy without entropy =     -796.08769373  energy(sigma->0) =     -796.08769373


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




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


    POTLOK:  cpu time      1.3086: real time      1.3155
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time    201.9753: real time    203.7250
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244689;  400.015149 electrons
         Band energy:-0.443342E+04;  BLOECHL correction:   -0.011349
       DOS:  cpu time      0.0208: real time      0.0209
    CHARGE:  cpu time      7.8851: real time      7.9426
    MIXING:  cpu time      0.0795: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time    211.2834: real time    213.0980

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.3390433E-03  (-0.1544044E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8046431 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717655     -0.803915 electrons x Angstroem
 Tr[quadrupol]     -2692.498908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056823 eV
 added-field ion interaction         32.326033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17622E-01    rms(broyden)= 0.17622E-01
  rms(prec ) = 0.22383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8492
  2.4353  2.4353  0.9550  0.9550  1.2811  1.2811  0.6718  0.6718  0.9462  0.9462
  0.0247  0.7747  0.1365  0.6648  0.6648  0.6759  0.6759  0.5645  0.5645  0.4888
  0.4888  0.3786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15230269
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.09972584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03583667
  PAW double counting   =     36089.95685046   -36173.22761702
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.36906353
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08735469 eV

  energy without entropy =     -796.08735469  energy(sigma->0) =     -796.08735469


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




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


    POTLOK:  cpu time      1.3058: real time      1.3139
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time    196.6734: real time    198.3280
 BZINTS: Fermi energy:   -3.244137;  400.000000 electrons
         Band energy:-0.443335E+04;  BLOECHL correction:   -0.011780
       DOS:  cpu time      0.0268: real time      0.0269
    CHARGE:  cpu time      7.8395: real time      7.8946
    MIXING:  cpu time      0.0841: real time      0.0845
    --------------------------------------------
      LOOP:  cpu time    205.9464: real time    207.6648

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.4115815E-03  (-0.1091578E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8005946 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717869     -0.804155 electrons x Angstroem
 Tr[quadrupol]     -2692.502378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056857 eV
 added-field ion interaction         32.335676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12779E-01    rms(broyden)= 0.12778E-01
  rms(prec ) = 0.16061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8593
  2.6224  2.6224  0.9555  0.9555  0.6718  0.6718  1.3436  1.3436  0.0247  0.9828
  0.9828  0.1365  0.6830  0.6830  0.7123  0.6620  0.6620  0.6620  0.6620  0.4899
  0.4899  0.3782  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.16191113
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.12550488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03639258
  PAW double counting   =     36089.97375235   -36173.24451619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.35386315
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08776627 eV

  energy without entropy =     -796.08776627  energy(sigma->0) =     -796.08776627


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




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


    POTLOK:  cpu time      1.3076: real time      1.3153
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time    197.6913: real time    199.4101
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.245001;  399.920238 electrons
         Band energy:-0.443310E+04;  BLOECHL correction:   -0.007708
       DOS:  cpu time      0.0215: real time      0.0216
    CHARGE:  cpu time      7.9069: real time      7.9659
    MIXING:  cpu time      0.0867: real time      0.0874
    --------------------------------------------
      LOOP:  cpu time    207.0267: real time    208.8131

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.4084630E-02  (-0.7746502E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8040589 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717673     -0.803935 electrons x Angstroem
 Tr[quadrupol]     -2692.498899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056826 eV
 added-field ion interaction         32.326841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12894E-01    rms(broyden)= 0.12894E-01
  rms(prec ) = 0.16288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8357
  2.6556  2.6556  1.3965  1.3965  0.9555  0.9555  0.6718  0.6718  0.9822  0.9822
  0.0247  0.6881  0.6881  0.6533  0.6533  0.6985  0.6530  0.6530  0.1365  0.4907
  0.4907  0.3787  0.2624  0.2624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15310707
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.11214891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03596021
  PAW double counting   =     36089.95636082   -36173.22711432
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.35390840
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08368164 eV

  energy without entropy =     -796.08368164  energy(sigma->0) =     -796.08368164


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




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


    POTLOK:  cpu time      1.3069: real time      1.3163
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time    201.8422: real time    203.5763
 BZINTS: Fermi energy:   -3.244617;  400.000000 electrons
         Band energy:-0.443336E+04;  BLOECHL correction:   -0.011588
       DOS:  cpu time      0.0246: real time      0.0247
    CHARGE:  cpu time      7.8207: real time      7.8823
    MIXING:  cpu time      0.0919: real time      0.0924
    --------------------------------------------
      LOOP:  cpu time    211.0994: real time    212.9053

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3855950E-02  (-0.6236608E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8039842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717732     -0.804001 electrons x Angstroem
 Tr[quadrupol]     -2692.496867

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056835 eV
 added-field ion interaction         32.329472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12008E-01    rms(broyden)= 0.12008E-01
  rms(prec ) = 0.15084E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8303
  2.6365  2.6365  1.4093  1.4093  0.9560  0.9560  0.6718  0.6718  0.9994  0.9994
  0.0247  0.6930  0.6930  0.7118  0.6760  0.6760  0.6319  0.6319  0.1365  0.4891
  0.4891  0.3910  0.3910  0.3789  0.3979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15572907
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.10951464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03645801
  PAW double counting   =     36089.97649209   -36173.24727323
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.36349078
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08753759 eV

  energy without entropy =     -796.08753759  energy(sigma->0) =     -796.08753759


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




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


    POTLOK:  cpu time      1.3049: real time      1.3123
    SETDIJ:  cpu time      0.0172: real time      0.0173
     EDDAV:  cpu time    205.9588: real time    207.7210
 BZINTS: Fermi energy:   -3.244131;  400.000000 electrons
         Band energy:-0.443335E+04;  BLOECHL correction:   -0.011735
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time      7.9137: real time      7.9808
    MIXING:  cpu time      0.0933: real time      0.0939
    --------------------------------------------
      LOOP:  cpu time    215.3153: real time    217.1528

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.1720334E-03  (-0.8467035E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006099 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717825     -0.804105 electrons x Angstroem
 Tr[quadrupol]     -2692.498724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056850 eV
 added-field ion interaction         32.333684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12581E-01    rms(broyden)= 0.12581E-01
  rms(prec ) = 0.15777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.6422  2.6422  1.4108  1.4108  0.9560  0.9560  0.6718  0.6718  1.0042  1.0042
  0.2299  0.0247  0.6950  0.6950  0.7038  0.6720  0.6720  0.6321  0.6321  0.1365
  0.4886  0.4886  0.3787  0.4186  0.3937  0.3937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15992663
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.12395063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03674709
  PAW double counting   =     36089.98642854   -36173.25718833
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.35373481
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08770962 eV

  energy without entropy =     -796.08770962  energy(sigma->0) =     -796.08770962


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




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


    POTLOK:  cpu time      1.3025: real time      1.3119
    SETDIJ:  cpu time      0.0142: real time      0.0143
     EDDAV:  cpu time    203.3818: real time    205.1437
 BZINTS: Fermi energy:   -3.244761;  400.000000 electrons
         Band energy:-0.443335E+04;  BLOECHL correction:   -0.011518
       DOS:  cpu time      0.0279: real time      0.0280
    CHARGE:  cpu time      7.8271: real time      7.8793
    MIXING:  cpu time      0.1021: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time    212.6556: real time    214.4798

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.2314342E-03  (-0.1081034E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8040502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717695     -0.803959 electrons x Angstroem
 Tr[quadrupol]     -2692.498013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056829 eV
 added-field ion interaction         32.327803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12453E-01    rms(broyden)= 0.12453E-01
  rms(prec ) = 0.15664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8641
  2.7227  2.7227  1.2267  1.2267  0.9568  0.9568  1.2584  1.2584  0.6718  0.6718
  0.9936  0.9936  0.0247  0.1365  0.6885  0.6885  0.6763  0.6763  0.4946  0.4946
  0.6622  0.6269  0.6269  0.5715  0.3786  0.4628  0.4628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15406592
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.12436465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03633491
  PAW double counting   =     36089.97412566   -36173.24486774
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.34683417
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08747819 eV

  energy without entropy =     -796.08747819  energy(sigma->0) =     -796.08747819


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




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


    POTLOK:  cpu time      1.3077: real time      1.3159
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time    193.9318: real time    195.6178
 BZINTS: Fermi energy:   -3.244298;  400.000000 electrons
         Band energy:-0.443333E+04;  BLOECHL correction:   -0.011686
       DOS:  cpu time      0.0273: real time      0.0274
    CHARGE:  cpu time      7.9254: real time      7.9767
    MIXING:  cpu time      0.1038: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time    203.3092: real time    205.0554

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.1625601E-03  (-0.4332096E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006581 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717779     -0.804054 electrons x Angstroem
 Tr[quadrupol]     -2692.500165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056843 eV
 added-field ion interaction         32.331618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12183E-01    rms(broyden)= 0.12183E-01
  rms(prec ) = 0.15285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9315
  3.3954  2.4122  2.0770  2.0770  0.9564  0.9564  0.6718  0.6718  1.1569  1.1569
  1.0371  1.0371  0.0247  0.7847  0.7847  0.1365  0.6348  0.6348  0.7142  0.6887
  0.6887  0.4953  0.4953  0.5722  0.5722  0.3786  0.4347  0.4347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15786747
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.14293873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03666461
  PAW double counting   =     36089.98709115   -36173.25782916
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.33255799
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08764075 eV

  energy without entropy =     -796.08764075  energy(sigma->0) =     -796.08764075


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




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


    POTLOK:  cpu time      1.3047: real time      1.3117
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time    194.2088: real time    195.8857
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244804;  399.923132 electrons
         Band energy:-0.443308E+04;  BLOECHL correction:   -0.007686
       DOS:  cpu time      0.0189: real time      0.0190
    CHARGE:  cpu time      7.8186: real time      7.8781
    MIXING:  cpu time      0.1065: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time    203.4737: real time    205.2178

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3978659E-02  (-0.4461700E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8041328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717636     -0.803894 electrons x Angstroem
 Tr[quadrupol]     -2692.497889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056820 eV
 added-field ion interaction         32.325169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13721E-01    rms(broyden)= 0.13721E-01
  rms(prec ) = 0.17378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9786
  4.0183  2.5590  2.5590  2.4128  0.9564  0.9564  0.6718  0.6718  1.1973  1.1973
  1.0526  1.0526  0.0247  0.7668  0.7668  0.1365  0.6524  0.6524  0.8082  0.4947
  0.4947  0.6859  0.6859  0.5628  0.5628  0.5761  0.3786  0.4127  0.4127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15144178
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.13585843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03633814
  PAW double counting   =     36089.97773237   -36173.24846751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.32891034
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08366209 eV

  energy without entropy =     -796.08366209  energy(sigma->0) =     -796.08366209


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




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


    POTLOK:  cpu time      1.3057: real time      1.3123
    SETDIJ:  cpu time      0.0153: real time      0.0153
     EDDAV:  cpu time    194.7533: real time    196.3794
 BZINTS: Fermi energy:   -3.244289;  400.000000 electrons
         Band energy:-0.443333E+04;  BLOECHL correction:   -0.011664
       DOS:  cpu time      0.0275: real time      0.0276
    CHARGE:  cpu time      7.9048: real time      7.9572
    MIXING:  cpu time      0.1133: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time    204.1199: real time    205.8057

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.3951498E-02  (-0.7981870E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717742     -0.804013 electrons x Angstroem
 Tr[quadrupol]     -2692.498156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056837 eV
 added-field ion interaction         32.329948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12094E-01    rms(broyden)= 0.12094E-01
  rms(prec ) = 0.15157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9905
  3.7696  2.8073  2.8073  2.4264  0.9564  0.9564  1.3528  1.3528  0.6718  0.6718
  1.0261  1.0261  0.8285  0.8285  0.0247  0.1365  0.6539  0.6539  0.7850  0.7850
  0.7674  0.4948  0.4948  0.5830  0.5830  0.3786  0.5022  0.5022  0.4442  0.4442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15620393
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.14830628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03684701
  PAW double counting   =     36089.99548679   -36173.26623044
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.32567649
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08761359 eV

  energy without entropy =     -796.08761359  energy(sigma->0) =     -796.08761359


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




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


    POTLOK:  cpu time      1.3065: real time      1.3141
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time    193.7417: real time    195.8629
 BZINTS: Fermi energy:   -3.244810;  400.000000 electrons
         Band energy:-0.443333E+04;  BLOECHL correction:   -0.011455
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time      7.8257: real time      7.8840
    MIXING:  cpu time      0.1159: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time    203.0307: real time    205.2188

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1887971E-03  (-0.4711303E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8040993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717622     -0.803878 electrons x Angstroem
 Tr[quadrupol]     -2692.496204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056818 eV
 added-field ion interaction         32.324529 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12818E-01    rms(broyden)= 0.12818E-01
  rms(prec ) = 0.16153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0303
  5.7424  2.8860  2.2974  2.2974  0.9564  0.9564  0.6718  0.6718  1.3424  1.3424
  1.1143  1.1143  0.0247  0.7661  0.7661  0.1365  0.6674  0.6674  0.8011  0.7647
  0.7647  0.6715  0.6715  0.4950  0.4950  0.5559  0.5559  0.3786  0.4843  0.4395
  0.4395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15080332
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.14184132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03649582
  PAW double counting   =     36089.98519720   -36173.25593651
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.32620519
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08742479 eV

  energy without entropy =     -796.08742479  energy(sigma->0) =     -796.08742479


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




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


    POTLOK:  cpu time      1.3047: real time      1.3130
    SETDIJ:  cpu time      0.0329: real time      0.0330
     EDDAV:  cpu time    191.6824: real time    193.3369
 BZINTS: Fermi energy:   -3.244427;  400.000000 electrons
         Band energy:-0.443331E+04;  BLOECHL correction:   -0.011641
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time      7.9875: real time      8.0730
    MIXING:  cpu time      0.1207: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time    201.1555: real time    202.9048

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1516069E-03  (-0.1947136E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006915 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717698     -0.803962 electrons x Angstroem
 Tr[quadrupol]     -2692.498927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056830 eV
 added-field ion interaction         32.327937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11859E-01    rms(broyden)= 0.11859E-01
  rms(prec ) = 0.14871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0444
  6.8441  2.7432  2.3139  2.3139  0.9564  0.9564  0.6718  0.6718  1.3788  1.3788
  1.1251  1.1251  0.0247  0.7509  0.7509  0.1365  0.7656  0.7656  0.7755  0.6691
  0.6691  0.6673  0.6673  0.4948  0.4948  0.5845  0.5845  0.3786  0.4495  0.4495
  0.4308  0.4308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15419949
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.16302882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03669350
  PAW double counting   =     36089.99204654   -36173.26278030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.30876870
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08757640 eV

  energy without entropy =     -796.08757640  energy(sigma->0) =     -796.08757640


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




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


    POTLOK:  cpu time      1.3050: real time      1.3119
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time    191.4425: real time    193.0206
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244747;  399.924887 electrons
         Band energy:-0.443306E+04;  BLOECHL correction:   -0.007673
       DOS:  cpu time      0.0221: real time      0.0222
    CHARGE:  cpu time      7.8064: real time      7.8682
    MIXING:  cpu time      0.1255: real time      0.1263
    --------------------------------------------
      LOOP:  cpu time    200.7173: real time    202.3651

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.3926025E-02  (-0.3144445E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8041845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717581     -0.803832 electrons x Angstroem
 Tr[quadrupol]     -2692.496742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056811 eV
 added-field ion interaction         32.322672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14272E-01    rms(broyden)= 0.14272E-01
  rms(prec ) = 0.18084E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0765
  7.8633  2.8760  2.1956  2.1956  0.9564  0.9564  1.5034  1.5034  0.6718  0.6718
  1.1169  1.1169  0.0247  0.7553  0.7553  0.7673  0.7673  0.1365  0.6549  0.6549
  0.7248  0.7248  0.6896  0.6896  0.4947  0.4947  0.6671  0.5842  0.5842  0.3786
  0.4427  0.4427  0.4618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14895312
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.15582693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03643286
  PAW double counting   =     36089.98350187   -36173.25423296
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.30654022
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08365037 eV

  energy without entropy =     -796.08365037  energy(sigma->0) =     -796.08365037


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




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


    POTLOK:  cpu time      1.3046: real time      1.3136
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time    192.0986: real time    193.6982
 BZINTS: Fermi energy:   -3.244389;  400.000000 electrons
         Band energy:-0.443331E+04;  BLOECHL correction:   -0.011639
       DOS:  cpu time      0.0275: real time      0.0276
    CHARGE:  cpu time      7.9054: real time      7.9584
    MIXING:  cpu time      0.1307: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time    201.4819: real time    203.1444

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.3925260E-02  (-0.6688977E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717668     -0.803930 electrons x Angstroem
 Tr[quadrupol]     -2692.496317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056825 eV
 added-field ion interaction         32.326618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11910E-01    rms(broyden)= 0.11910E-01
  rms(prec ) = 0.14923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1031
  8.6482  2.8199  2.1247  2.1247  1.7927  1.5519  0.9564  0.9564  0.6718  0.6718
  1.1356  1.1356  0.9263  0.9263  0.0247  0.8154  0.8154  0.1365  0.6598  0.6598
  0.7581  0.7375  0.7375  0.4947  0.4947  0.6288  0.6288  0.6004  0.6004  0.4428
  0.4428  0.5264  0.3786  0.4799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15288559
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.16325555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03684421
  PAW double counting   =     36089.99716362   -36173.26790319
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.30737221
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08757563 eV

  energy without entropy =     -796.08757563  energy(sigma->0) =     -796.08757563


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




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


    POTLOK:  cpu time      1.3024: real time      1.3109
    SETDIJ:  cpu time      0.0157: real time      0.0157
     EDDAV:  cpu time    192.9474: real time    194.5823
 BZINTS: Fermi energy:   -3.244824;  400.000000 electrons
         Band energy:-0.443331E+04;  BLOECHL correction:   -0.011456
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time      7.8177: real time      7.8762
    MIXING:  cpu time      0.1385: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time    202.2491: real time    203.9519

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1519462E-03  (-0.3752088E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8040966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717565     -0.803814 electrons x Angstroem
 Tr[quadrupol]     -2692.494206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056809 eV
 added-field ion interaction         32.321980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12809E-01    rms(broyden)= 0.12808E-01
  rms(prec ) = 0.16139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1775
 10.5188  2.8637  2.3072  2.3072  1.7428  1.7428  1.3741  1.3741  0.9564  0.9564
  0.6718  0.6718  0.0247  0.9161  0.9161  0.7978  0.7978  0.1365  0.7483  0.7483
  0.6643  0.6643  0.4948  0.4948  0.7161  0.7161  0.7060  0.7060  0.6475  0.5679
  0.5679  0.4401  0.4401  0.3786  0.4346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14826306
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.15573758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03653816
  PAW double counting   =     36089.98806840   -36173.25880487
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.30981275
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08742369 eV

  energy without entropy =     -796.08742369  energy(sigma->0) =     -796.08742369


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




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


    POTLOK:  cpu time      1.3070: real time      1.3141
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time    190.4634: real time    192.0861
 BZINTS: Fermi energy:   -3.244516;  400.000000 electrons
         Band energy:-0.443329E+04;  BLOECHL correction:   -0.011614
       DOS:  cpu time      0.0267: real time      0.0268
    CHARGE:  cpu time      7.9192: real time      7.9745
    MIXING:  cpu time      0.1401: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time    199.8739: real time    201.5602

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1273685E-03  (-0.1485085E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8039311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717626     -0.803882 electrons x Angstroem
 Tr[quadrupol]     -2692.496488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056818 eV
 added-field ion interaction         32.324715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11724E-01    rms(broyden)= 0.11724E-01
  rms(prec ) = 0.14735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1490
 10.3548  3.0736  2.3299  2.3299  1.7045  1.7045  1.4204  1.4204  0.9564  0.9564
  0.6718  0.6718  0.9012  0.9012  0.7890  0.7890  0.0247  0.6671  0.6671  0.7090
  0.7090  0.7278  0.7278  0.7300  0.7300  0.1365  0.4949  0.4949  0.6235  0.5650
  0.5650  0.1338  0.4384  0.4384  0.3786  0.4280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15098899
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.17398333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03667850
  PAW double counting   =     36089.99264882   -36173.26337941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.29456652
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08755105 eV

  energy without entropy =     -796.08755105  energy(sigma->0) =     -796.08755105


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




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


    POTLOK:  cpu time      1.3037: real time      1.3106
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time    189.0535: real time    190.6915
 BZINTS: Fermi energy:   -3.244402;  400.000000 electrons
         Band energy:-0.443329E+04;  BLOECHL correction:   -0.011653
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time      7.8303: real time      7.8860
    MIXING:  cpu time      0.1472: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time    198.3779: real time    200.0795

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.4256830E-04  (-0.7195848E-08)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717647     -0.803906 electrons x Angstroem
 Tr[quadrupol]     -2692.497307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056822 eV
 added-field ion interaction         32.325654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11990E-01    rms(broyden)= 0.11990E-01
  rms(prec ) = 0.15034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1221
 10.3182  3.0578  2.3322  2.3322  1.7058  1.7058  1.4183  1.4183  0.9564  0.9564
  0.6718  0.6718  0.9016  0.9016  0.7890  0.7890  0.1358  0.0247  0.6659  0.6659
  0.7186  0.7186  0.7227  0.7227  0.7309  0.7309  0.1365  0.4949  0.4949  0.6235
  0.5650  0.5650  0.4384  0.4384  0.3786  0.4266  0.1945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15192437
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.18139925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03674420
  PAW double counting   =     36089.99466283   -36173.26538378
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.28820388
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08759362 eV

  energy without entropy =     -796.08759362  energy(sigma->0) =     -796.08759362


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




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


    POTLOK:  cpu time      1.3056: real time      1.3124
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time    192.5576: real time    194.1718
 BZINTS: Fermi energy:   -3.244802;  400.000000 electrons
         Band energy:-0.443329E+04;  BLOECHL correction:   -0.011484
       DOS:  cpu time      0.0279: real time      0.0280
    CHARGE:  cpu time      7.9132: real time      7.9779
    MIXING:  cpu time      0.1511: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time    201.9696: real time    203.6562

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1497736E-03  (-0.3054276E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8040620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717549     -0.803796 electrons x Angstroem
 Tr[quadrupol]     -2692.495627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056806 eV
 added-field ion interaction         32.321249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12605E-01    rms(broyden)= 0.12605E-01
  rms(prec ) = 0.15876E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1419
 10.9203  3.0373  2.3922  2.3922  1.7224  1.7224  0.9564  0.9564  0.6718  0.6718
  1.3175  1.3175  0.6811  0.6811  0.9022  0.9022  0.8364  0.8364  0.0247  0.1365
  0.6662  0.6662  0.6591  0.6591  0.7377  0.7377  0.6846  0.6746  0.6746  0.4949
  0.4949  0.5610  0.5610  0.4372  0.4372  0.3786  0.3941  0.3941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14753519
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.17807512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03653283
  PAW double counting   =     36089.98760126   -36173.25832018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.28677972
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08744385 eV

  energy without entropy =     -796.08744385  energy(sigma->0) =     -796.08744385


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




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


    POTLOK:  cpu time      1.3055: real time      1.3125
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time    191.4176: real time    193.0101
 BZINTS: Fermi energy:   -3.244498;  400.000000 electrons
         Band energy:-0.443327E+04;  BLOECHL correction:   -0.011633
       DOS:  cpu time      0.0275: real time      0.0276
    CHARGE:  cpu time      7.8288: real time      7.8812
    MIXING:  cpu time      0.1584: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time    200.7543: real time    202.4072

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.1203831E-03  (-0.1831190E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006928 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717606     -0.803860 electrons x Angstroem
 Tr[quadrupol]     -2692.497698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056815 eV
 added-field ion interaction         32.323807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11834E-01    rms(broyden)= 0.11834E-01
  rms(prec ) = 0.14837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2061
 12.1756  3.2659  2.5155  2.5155  2.0933  1.3999  1.3999  0.9564  0.9564  1.5084
  0.6718  0.6718  1.0359  1.0359  1.0063  1.0063  0.8043  0.8043  0.0247  0.1365
  0.6592  0.6592  0.7967  0.7967  0.7185  0.7185  0.5995  0.5995  0.4951  0.4951
  0.6558  0.6558  0.5330  0.5330  0.3786  0.4436  0.4436  0.4352  0.4352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.15008454
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.19651187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03670575
  PAW double counting   =     36089.99279532   -36173.26350471
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.27119515
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08756423 eV

  energy without entropy =     -796.08756423  energy(sigma->0) =     -796.08756423


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




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


    POTLOK:  cpu time      1.3059: real time      1.3126
    SETDIJ:  cpu time      0.0163: real time      0.0163
     EDDAV:  cpu time    191.5562: real time    193.2624
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244869;  400.000333 electrons
         Band energy:-0.443327E+04;  BLOECHL correction:   -0.011454
       DOS:  cpu time      0.0189: real time      0.0189
    CHARGE:  cpu time      7.9201: real time      7.9771
    MIXING:  cpu time      0.1643: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time    200.9817: real time    202.7525

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1468004E-03  (-0.2162771E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8040992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717510     -0.803753 electrons x Angstroem
 Tr[quadrupol]     -2692.495901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056800 eV
 added-field ion interaction         32.319497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12890E-01    rms(broyden)= 0.12890E-01
  rms(prec ) = 0.16245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2109
 12.6660  2.9375  2.6789  2.6789  2.0496  1.5929  1.5929  0.9564  0.9564  0.6718
  0.6718  1.4183  1.0434  1.0434  1.0647  1.0647  0.7927  0.7927  0.0247  0.8452
  0.8452  0.1365  0.6622  0.6622  0.6969  0.6969  0.6724  0.6724  0.4951  0.4951
  0.5887  0.5887  0.5365  0.5365  0.4983  0.3786  0.4415  0.4415  0.4242  0.4242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14578901
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.19227880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03651250
  PAW double counting   =     36089.98583331   -36173.25654404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.27079130
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08741743 eV

  energy without entropy =     -796.08741743  energy(sigma->0) =     -796.08741743


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




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


    POTLOK:  cpu time      1.3066: real time      1.3140
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    193.1648: real time    194.7974
 BZINTS: Fermi energy:   -3.244574;  400.000000 electrons
         Band energy:-0.443325E+04;  BLOECHL correction:   -0.011605
       DOS:  cpu time      0.0279: real time      0.0280
    CHARGE:  cpu time      7.8377: real time      7.8914
    MIXING:  cpu time      0.1695: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time    202.5206: real time    204.2153

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1216476E-03  (-0.1786249E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8039305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717566     -0.803815 electrons x Angstroem
 Tr[quadrupol]     -2692.497958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056809 eV
 added-field ion interaction         32.322021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11747E-01    rms(broyden)= 0.11747E-01
  rms(prec ) = 0.14769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1850
 12.6988  2.9115  2.6943  2.6943  2.0556  1.6124  1.6124  0.9564  0.9564  0.6718
  0.6718  1.4060  1.0434  1.0434  1.0669  1.0669  0.7914  0.7914  0.0247  0.8471
  0.8471  0.6621  0.6621  0.6954  0.6954  0.1365  0.6730  0.6730  0.1265  0.4951
  0.4951  0.5883  0.5883  0.5275  0.5275  0.4441  0.4441  0.3786  0.4741  0.4167
  0.4167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14830480
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.21096657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03668370
  PAW double counting   =     36089.99000390   -36173.26070858
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.25491823
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08753908 eV

  energy without entropy =     -796.08753908  energy(sigma->0) =     -796.08753908


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




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


    POTLOK:  cpu time      1.3056: real time      1.3122
    SETDIJ:  cpu time      0.0147: real time      0.0147
     EDDAV:  cpu time    194.6331: real time    196.3056
 BZINTS: Fermi energy:   -3.244504;  400.000000 electrons
         Band energy:-0.443325E+04;  BLOECHL correction:   -0.011631
       DOS:  cpu time      0.0269: real time      0.0270
    CHARGE:  cpu time      7.8947: real time      7.9597
    MIXING:  cpu time      0.1749: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time    204.0499: real time    205.7954

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.2531363E-04  (-0.6426759E-08)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717577     -0.803827 electrons x Angstroem
 Tr[quadrupol]     -2692.498460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056810 eV
 added-field ion interaction         32.322481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11862E-01    rms(broyden)= 0.11862E-01
  rms(prec ) = 0.14867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1814
 12.7864  2.8607  2.7177  2.7177  1.6307  1.6307  1.7251  1.7251  0.9564  0.9564
  0.6718  0.6718  1.0499  1.0499  1.0400  1.0400  0.7949  0.7949  0.0247  0.4537
  0.4537  0.8559  0.8559  0.1365  0.6614  0.6614  0.7155  0.7155  0.4950  0.4950
  0.6733  0.6733  0.5696  0.5739  0.5739  0.5398  0.5398  0.3786  0.4372  0.4372
  0.4388  0.4388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14876295
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.21666454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03673501
  PAW double counting   =     36089.99104847   -36173.26174921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.24975896
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08756439 eV

  energy without entropy =     -796.08756439  energy(sigma->0) =     -796.08756439


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




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


    POTLOK:  cpu time      1.3033: real time      1.3126
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time    193.0123: real time    194.6611
 BZINTS: Fermi energy:   -3.244809;  400.000000 electrons
         Band energy:-0.443325E+04;  BLOECHL correction:   -0.011497
       DOS:  cpu time      0.0265: real time      0.0267
    CHARGE:  cpu time      7.8197: real time      7.8757
    MIXING:  cpu time      0.1803: real time      0.1814
    --------------------------------------------
      LOOP:  cpu time    202.3573: real time    204.0728

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1146574E-03  (-0.2400459E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8040386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717498     -0.803738 electrons x Angstroem
 Tr[quadrupol]     -2692.497183

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056798 eV
 added-field ion interaction         32.318926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12480E-01    rms(broyden)= 0.12480E-01
  rms(prec ) = 0.15719E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
 12.2634  2.9418  2.7009  2.7009  1.9592  1.9592  2.0649  2.0649  0.9564  0.9564
  0.6718  0.6718  1.0801  1.0801  1.0516  1.0516  0.8324  0.8324  0.8111  0.8111
  0.0247  0.7610  0.7610  0.1365  0.6618  0.6618  0.7895  0.7895  0.4950  0.4950
  0.6663  0.6663  0.5646  0.5646  0.5969  0.5969  0.3786  0.5050  0.5050  0.4481
  0.4481  0.4248  0.4248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14522062
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.21602502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03657844
  PAW double counting   =     36089.98513627   -36173.25583750
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.24658445
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08744973 eV

  energy without entropy =     -796.08744973  energy(sigma->0) =     -796.08744973


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




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


    POTLOK:  cpu time      1.3054: real time      1.3122
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time    191.0406: real time    192.6517
 BZINTS: Fermi energy:   -3.244522;  400.000000 electrons
         Band energy:-0.443323E+04;  BLOECHL correction:   -0.011631
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time      7.9233: real time      7.9865
    MIXING:  cpu time      0.1889: real time      0.1901
    --------------------------------------------
      LOOP:  cpu time    200.5023: real time    202.1849

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1144373E-03  (-0.1747083E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8006844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717550     -0.803797 electrons x Angstroem
 Tr[quadrupol]     -2692.499086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056806 eV
 added-field ion interaction         32.321302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11865E-01    rms(broyden)= 0.11865E-01
  rms(prec ) = 0.14871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2191
 12.2484  3.2532  3.0087  3.0087  2.1201  2.1201  1.8355  1.8355  0.9564  0.9564
  0.6718  0.6718  1.2342  1.2342  1.0335  1.0335  0.9493  0.9493  0.7857  0.7857
  0.0247  0.1365  0.8133  0.8133  0.7319  0.7319  0.6640  0.6640  0.4949  0.4949
  0.6632  0.6632  0.6109  0.6109  0.6117  0.5647  0.5647  0.3786  0.4790  0.4790
  0.4509  0.4509  0.4262  0.4262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14758771
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.23358479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03674117
  PAW double counting   =     36089.99002818   -36173.26072173
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.23167661
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08756417 eV

  energy without entropy =     -796.08756417  energy(sigma->0) =     -796.08756417


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




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


    POTLOK:  cpu time      1.3042: real time      1.3126
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time    191.1366: real time    192.7810
 BZINTS: Fermi energy:   -3.244839;  400.000000 electrons
         Band energy:-0.443323E+04;  BLOECHL correction:   -0.011493
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time      7.8478: real time      7.9027
    MIXING:  cpu time      0.1756: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time    200.5079: real time    202.2166

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1194232E-03  (-0.1813712E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8040397 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717470     -0.803707 electrons x Angstroem
 Tr[quadrupol]     -2692.497727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056794 eV
 added-field ion interaction         32.317681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12497E-01    rms(broyden)= 0.12497E-01
  rms(prec ) = 0.15741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2682
  5.8037  5.8037  2.2173  2.2173  2.6783  2.6783  2.4592  1.0864  1.9900  1.9900
  1.5560  1.5560  0.2681  0.7610  0.7610  1.1106  1.1106  0.9696  0.9696  0.8469
  0.8469  0.0001  0.9369  0.8764  0.8764  0.2560  0.2560  0.7403  0.7403  0.7027
  0.7027  0.5697  0.5697  0.4935  0.4935  0.6800  0.5997  0.5997  0.5366  0.4175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.14398010
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.23212431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03657551
  PAW double counting   =     36089.98391204   -36173.25460632
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.22924367
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08744475 eV

  energy without entropy =     -796.08744475  energy(sigma->0) =     -796.08744475


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




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


    POTLOK:  cpu time      1.3061: real time      1.3135
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time    201.2641: real time    203.0026
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244434;  399.947374 electrons
         Band energy:-0.443304E+04;  BLOECHL correction:   -0.007531
       DOS:  cpu time      0.0220: real time      0.0220
    CHARGE:  cpu time      7.9109: real time      7.9695
    MIXING:  cpu time      0.1689: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time    210.6860: real time    212.4919

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.3896964E-02  (-0.1053984E-06)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8049174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717349     -0.803572 electrons x Angstroem
 Tr[quadrupol]     -2692.498195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056774 eV
 added-field ion interaction         32.312217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21597E-01    rms(broyden)= 0.21597E-01
  rms(prec ) = 0.27364E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2342
  5.6708  5.6708  2.1975  2.1975  2.6944  2.6944  2.5298  1.0338  2.1042  2.1042
  1.3966  1.3966  0.3977  0.3977  0.8668  0.8668  0.8083  0.8083  1.0598  1.0598
  0.0000  0.8925  0.8925  0.1136  0.9007  0.9007  0.9297  0.2234  0.7345  0.7345
  0.6925  0.6925  0.5567  0.5567  0.4758  0.4758  0.6991  0.6314  0.4672  0.5378
  0.5378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.13853443
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.23940276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03622982
  PAW double counting   =     36089.97352173   -36173.24421226
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.21228064
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08354778 eV

  energy without entropy =     -796.08354778  energy(sigma->0) =     -796.08354778


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




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


    POTLOK:  cpu time      1.3047: real time      1.3132
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    196.6296: real time    198.3697
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244462;  399.951330 electrons
         Band energy:-0.443307E+04;  BLOECHL correction:   -0.007492
       DOS:  cpu time      0.0215: real time      0.0215
    CHARGE:  cpu time      7.8401: real time      7.8942
    MIXING:  cpu time      0.1746: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time    205.9843: real time    207.7885

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.2483889E-04  (-0.3229531E-07)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8050647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717303     -0.803520 electrons x Angstroem
 Tr[quadrupol]     -2692.495495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056767 eV
 added-field ion interaction         32.310143 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23006E-01    rms(broyden)= 0.23006E-01
  rms(prec ) = 0.29145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2082
  5.1584  5.1584  2.2619  2.2619  2.7538  2.7538  2.5887  2.1497  2.1497  0.9876
  0.8560  0.8560  1.3515  1.3515  0.7780  0.7780  1.0517  1.0517  0.7947  0.7947
  0.9280  0.9280  0.0004  0.0231  0.8642  0.8642  0.9113  0.2435  0.2435  0.7718
  0.7718  0.6768  0.6768  0.5461  0.5461  0.4795  0.4795  0.7031  0.4298  0.6075
  0.6075  0.5531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.13646768
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.22628723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03608123
  PAW double counting   =     36089.96517559   -36173.23588114
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.22314096
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08352295 eV

  energy without entropy =     -796.08352295  energy(sigma->0) =     -796.08352295


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




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


    POTLOK:  cpu time      1.3049: real time      1.3118
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time    184.9284: real time    186.5145
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244431;  400.031292 electrons
         Band energy:-0.443332E+04;  BLOECHL correction:   -0.011240
       DOS:  cpu time      0.0224: real time      0.0225
    CHARGE:  cpu time      7.9199: real time      7.9737
    MIXING:  cpu time      0.1822: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time    194.3743: real time    196.0225

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.3747228E-02  (-0.5350509E-08)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8051386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717311     -0.803529 electrons x Angstroem
 Tr[quadrupol]     -2692.496272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056768 eV
 added-field ion interaction         32.310522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22797E-01    rms(broyden)= 0.22797E-01
  rms(prec ) = 0.28950E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1866
  5.1275  5.1275  2.3504  2.3504  2.6888  2.6888  2.5923  2.1328  2.1328  0.7232
  1.0055  1.0055  1.3693  1.3693  0.7923  0.7923  1.1030  1.1030  0.7998  0.7998
  0.1020  0.9389  0.9389  0.0037  0.0038  0.8416  0.8416  0.9058  0.2591  0.2591
  0.7688  0.7688  0.6636  0.6636  0.5391  0.5391  0.5042  0.5042  0.6900  0.6239
  0.6239  0.5481  0.4356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.13684573
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.23049418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03612819
  PAW double counting   =     36089.96795003   -36173.23865509
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.22310674
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08727017 eV

  energy without entropy =     -796.08727017  energy(sigma->0) =     -796.08727017


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




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


    POTLOK:  cpu time      1.3049: real time      1.3119
    SETDIJ:  cpu time      0.0166: real time      0.0166
     EDDAV:  cpu time    191.4350: real time    193.0657
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244419;  399.952805 electrons
         Band energy:-0.443306E+04;  BLOECHL correction:   -0.007489
       DOS:  cpu time      0.0216: real time      0.0216
    CHARGE:  cpu time      7.8249: real time      7.8881
    MIXING:  cpu time      0.1883: real time      0.1895
    --------------------------------------------
      LOOP:  cpu time    200.7913: real time    202.4935

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.3749053E-02  (-0.4215323E-08)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8051048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717307     -0.803525 electrons x Angstroem
 Tr[quadrupol]     -2692.497844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056768 eV
 added-field ion interaction         32.310346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23452E-01    rms(broyden)= 0.23452E-01
  rms(prec ) = 0.29701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1621
  5.1094  5.1094  2.2679  2.2679  2.7318  2.7318  2.6881  2.0815  2.0815  1.0279
  1.0279  0.7165  1.3768  1.3768  1.1148  1.1148  0.7477  0.7477  0.1794  0.8379
  0.8379  0.9302  0.9302  0.0001  0.0432  0.8366  0.8366  0.8986  0.2095  0.2095
  0.2472  0.7612  0.7612  0.6683  0.6683  0.5498  0.5498  0.4667  0.4667  0.6867
  0.6252  0.6252  0.4615  0.5236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.13667031
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.23900349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03604934
  PAW double counting   =     36089.96390631   -36173.23460336
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.21060212
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08352112 eV

  energy without entropy =     -796.08352112  energy(sigma->0) =     -796.08352112


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




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


    POTLOK:  cpu time      1.3029: real time      1.3106
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time    191.4095: real time    193.0926
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244400;  399.952970 electrons
         Band energy:-0.443306E+04;  BLOECHL correction:   -0.007489
       DOS:  cpu time      0.0209: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time    192.7466: real time    194.4379

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.3851674E-06  (-0.2084330E-08)
 number of electron     400.0000008 magnetization 
 augmentation part       11.8051048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.717310     -0.803528 electrons x Angstroem
 Tr[quadrupol]     -2692.498268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056768 eV
 added-field ion interaction         32.310475 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       299.13679897
  Ewald energy   TEWEN  =    745451.86343458
  -Hartree energ DENC   =   -760424.24153685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03608125
  PAW double counting   =     36089.96359701   -36173.23429445
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4433.20822856
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08352074 eV

  energy without entropy =     -796.08352074  energy(sigma->0) =     -796.08352074


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




 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 -61.8222       2 -58.8776       3 -58.1970       4 -61.2660       5 -60.9189
       6 -56.4981       7 -56.8381       8 -58.8776       9 -58.5372      10 -60.2387
      11 -56.4981      12 -56.8381      13 -60.5786      14 -58.5372      15 -57.1779
      16 -57.5175      17 -58.1970      18 -60.9189      19 -60.5786      20 -57.5175
      21 -57.8571      22 -57.1779      23 -56.1576      24 -57.8571      25 -55.8167
      26 -55.4775      27 -60.2387      28 -59.5585      29 -59.2181      30 -59.8987
      31 -61.8222      32 -61.2660      33 -55.4775      34 -55.0769      35 -59.8987
      36 -55.0769      37 -59.5585      38 -59.2181      39 -55.8167      40 -56.1576
      41 -44.3357      42 -41.9541      43 -41.6142      44 -43.3157      45 -42.6349
      46 -42.2944      47 -41.9541      48 -43.3157      49 -42.9754      50 -42.2944
      51 -43.6558      52 -43.9958      53 -42.9754      54 -43.9958      55 -42.6349
      56 -40.9349      57 -39.9149      58 -39.2316      59 -39.5740      60 -39.9149
      61 -45.0306      62 -44.6765      63 -38.7609      64 -45.0306      65 -45.9308
      66 -40.2552      67 -40.2552      68 -40.5953      69 -38.7609      70 -45.9308
      71 -40.5953      72 -40.9349      73 -44.6765      74 -44.3357      75 -43.6558
      76 -41.2745      77 -41.2745      78 -41.6142      79 -39.2316      80 -39.5740
      81 -74.1662      82 -74.8529      83 -74.1662      84 -73.8263      85 -73.8263
      86 -74.5064      87 -74.5064      88 -74.8529      89 -73.4863      90 -71.7846
      91 -73.1461      92 -68.6834      93 -68.6834      94 -69.0683      95 -69.0683
      96 -69.4044      97 -69.4044      98 -69.7452      99 -69.7452     100 -70.0857
     101 -70.0857     102 -70.4258     103 -70.4258     104 -70.7655     105 -70.7655
     106 -71.1051     107 -71.1051     108 -71.4447     109 -71.4447     110 -71.7846
     111 -75.3183     112 -72.1248     113 -72.1248     114 -72.4652     115 -72.4652
     116 -72.8058     117 -72.8058     118 -73.1461     119 -73.4863     120 -75.3183
 
 
 
 E-fermi :  -3.2444     XC(G=0):  -4.6436     alpha+bet : -3.1372

 Fermi energy:        -3.2444001575

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5718      2.00000
      2     -24.4361      2.00000
      3     -24.0756      2.00000
      4     -23.9428      2.00000
      5     -23.7274      2.00000
      6     -23.5963      2.00000
      7     -23.3870      2.00000
      8     -23.2561      2.00000
      9     -23.0471      2.00000
     10     -22.9161      2.00000
     11     -22.7071      2.00000
     12     -22.5761      2.00000
     13     -22.3669      2.00000
     14     -22.2360      2.00000
     15     -22.0265      2.00000
     16     -21.8956      2.00000
     17     -21.6860      2.00000
     18     -21.5551      2.00000
     19     -21.3456      2.00000
     20     -21.2146      2.00000
     21     -21.0054      2.00000
     22     -20.8744      2.00000
     23     -20.6655      2.00000
     24     -20.5346      2.00000
     25     -20.3259      2.00000
     26     -20.1950      2.00000
     27     -19.9863      2.00000
     28     -19.8554      2.00000
     29     -19.6466      2.00000
     30     -19.5156      2.00000
     31     -19.3065      2.00000
     32     -19.1756      2.00000
     33     -18.9660      2.00000
     34     -18.8351      2.00000
     35     -18.6251      2.00000
     36     -18.4942      2.00000
     37     -18.2832      2.00000
     38     -18.1540      2.00000
     39     -17.8557      2.00000
     40     -17.7439      2.00000
     41     -16.2415      2.00000
     42     -16.2276      2.00000
     43     -15.6327      2.00000
     44     -15.6126      2.00000
     45     -15.2529      2.00000
     46     -15.2269      2.00000
     47     -14.9073      2.00000
     48     -14.8799      2.00000
     49     -14.5668      2.00000
     50     -14.5392      2.00000
     51     -14.2268      2.00000
     52     -14.1991      2.00000
     53     -13.8866      2.00000
     54     -13.8590      2.00000
     55     -13.5463      2.00000
     56     -13.5187      2.00000
     57     -13.2058      2.00000
     58     -13.1782      2.00000
     59     -12.8654      2.00000
     60     -12.8378      2.00000
     61     -12.5252      2.00000
     62     -12.4976      2.00000
     63     -12.1853      2.00000
     64     -12.1577      2.00000
     65     -11.8456      2.00000
     66     -11.8180      2.00000
     67     -11.5059      2.00000
     68     -11.4783      2.00000
     69     -11.1985      2.00000
     70     -11.1662      2.00000
     71     -11.1386      2.00000
     72     -10.9771      2.00000
     73     -10.8625      2.00000
     74     -10.8261      2.00000
     75     -10.7985      2.00000
     76     -10.6583      2.00000
     77     -10.5239      2.00000
     78     -10.4857      2.00000
     79     -10.4729      2.00000
     80     -10.4580      2.00000
     81     -10.3026      2.00000
     82     -10.2344      2.00000
     83     -10.1516      2.00000
     84     -10.1433      2.00000
     85     -10.1150      2.00000
     86     -10.0991      2.00000
     87     -10.0934      2.00000
     88     -10.0017      2.00000
     89      -9.9384      2.00000
     90      -9.8381      2.00000
     91      -9.7794      2.00000
     92      -9.7588      2.00000
     93      -9.7454      2.00000
     94      -9.6414      2.00000
     95      -9.5960      2.00000
     96      -9.5901      2.00000
     97      -9.5831      2.00000
     98      -9.4835      2.00000
     99      -9.4178      2.00000
    100      -9.2998      2.00000
    101      -9.2715      2.00000
    102      -9.2557      2.00000
    103      -9.2397      2.00000
    104      -9.2253      2.00000
    105      -9.2106      2.00000
    106      -9.1416      2.00000
    107      -9.0775      2.00000
    108      -8.9598      2.00000
    109      -8.9155      2.00000
    110      -8.8992      2.00000
    111      -8.8841      2.00000
    112      -8.8014      2.00000
    113      -8.7373      2.00000
    114      -8.6198      2.00000
    115      -8.5752      2.00000
    116      -8.5592      2.00000
    117      -8.5441      2.00000
    118      -8.4612      2.00000
    119      -8.3970      2.00000
    120      -8.2796      2.00000
    121      -8.2348      2.00000
    122      -8.2192      2.00000
    123      -8.2041      2.00000
    124      -8.1209      2.00000
    125      -8.0565      2.00000
    126      -7.9392      2.00000
    127      -7.8945      2.00000
    128      -7.8791      2.00000
    129      -7.8640      2.00000
    130      -7.7805      2.00000
    131      -7.7162      2.00000
    132      -7.5987      2.00000
    133      -7.5543      2.00000
    134      -7.5387      2.00000
    135      -7.5236      2.00000
    136      -7.4402      2.00000
    137      -7.3761      2.00000
    138      -7.2583      2.00000
    139      -7.2144      2.00000
    140      -7.1982      2.00000
    141      -7.1831      2.00000
    142      -7.1000      2.00000
    143      -7.0362      2.00000
    144      -6.9181      2.00000
    145      -6.8747      2.00000
    146      -6.8577      2.00000
    147      -6.8427      2.00000
    148      -6.7601      2.00000
    149      -6.6965      2.00000
    150      -6.5783      2.00000
    151      -6.5350      2.00000
    152      -6.5175      2.00000
    153      -6.5025      2.00000
    154      -6.4204      2.00000
    155      -6.3568      2.00000
    156      -6.2386      2.00000
    157      -6.1951      2.00000
    158      -6.1777      2.00000
    159      -6.1626      2.00000
    160      -6.0806      2.00000
    161      -6.0170      2.00000
    162      -5.8990      2.00000
    163      -5.8546      2.00000
    164      -5.8381      2.00000
    165      -5.8230      2.00000
    166      -5.7407      2.00000
    167      -5.6767      2.00000
    168      -5.5592      2.00000
    169      -5.5100      2.00000
    170      -5.4985      2.00000
    171      -5.4833      2.00000
    172      -5.3997      2.00000
    173      -5.3344      2.00000
    174      -5.2192      2.00000
    175      -5.1587      2.00000
    176      -5.1451      2.00000
    177      -5.1434      2.00000
    178      -5.0514      2.00000
    179      -4.9776      2.00000
    180      -4.8786      2.00000
    181      -4.8186      2.00000
    182      -4.8025      2.00000
    183      -4.7524      2.00000
    184      -4.6392      2.00000
    185      -4.5558      2.00000
    186      -4.5366      2.00000
    187      -4.4781      2.00000
    188      -4.4584      2.00000
    189      -4.3224      2.00000
    190      -4.1744      2.00000
    191      -4.1370      2.00000
    192      -4.1237      2.00000
    193      -3.9694      2.00000
    194      -3.7972      2.00000
    195      -3.7869      2.00000
    196      -3.6986      2.00000
    197      -3.5831      2.00000
    198      -3.4753      2.00000
    199      -3.3553      2.00000
    200      -3.2250      0.18784
    201      -3.2194      0.00723
    202      -2.9506      0.00000
    203      -2.5434      0.00000
    204      -2.2996      0.00000
    205      -2.2819      0.00000
    206      -1.9974      0.00000
    207      -1.9857      0.00000
    208      -1.9811      0.00000
    209      -1.7326      0.00000
    210      -1.6558      0.00000
    211      -1.5125      0.00000
    212      -1.4101      0.00000
    213      -1.3789      0.00000
    214      -1.3383      0.00000
    215      -1.3155      0.00000
    216      -1.3047      0.00000
    217      -1.0381      0.00000
    218      -0.9755      0.00000
    219      -0.9588      0.00000
    220      -0.8971      0.00000
    221      -0.8403      0.00000
    222      -0.7797      0.00000
    223      -0.6982      0.00000
    224      -0.6353      0.00000
    225      -0.5451      0.00000
    226      -0.5283      0.00000
    227      -0.3582      0.00000
    228      -0.2950      0.00000
    229      -0.1903      0.00000
    230      -0.1833      0.00000
    231      -0.1331      0.00000
    232      -0.0180      0.00000
    233       0.0455      0.00000
    234       0.1526      0.00000
    235       0.1573      0.00000
    236       0.3224      0.00000
    237       0.3277      0.00000
    238       0.3859      0.00000
    239       0.4930      0.00000
    240       0.4975      0.00000
    241       0.6629      0.00000
    242       0.7132      0.00000
    243       0.7261      0.00000
    244       0.8331      0.00000
    245       0.8378      0.00000
    246       0.9486      0.00000
    247       0.9582      0.00000
    248       1.0033      0.00000
    249       1.0660      0.00000
    250       1.1732      0.00000
    251       1.1781      0.00000
    252       1.3435      0.00000
    253       1.3858      0.00000
    254       1.4057      0.00000
    255       1.4068      0.00000
    256       1.5063      0.00000
    257       1.5133      0.00000
    258       1.5184      0.00000
    259       1.6642      0.00000
    260       1.6834      0.00000
    261       1.7686      0.00000
    262       1.7948      0.00000
    263       1.8459      0.00000
    264       1.8561      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5493      2.00000
      2     -24.4393      2.00000
      3     -24.0539      2.00000
      4     -23.9462      2.00000
      5     -23.7061      2.00000
      6     -23.5998      2.00000
      7     -23.3658      2.00000
      8     -23.2596      2.00000
      9     -23.0259      2.00000
     10     -22.9197      2.00000
     11     -22.6859      2.00000
     12     -22.5797      2.00000
     13     -22.3457      2.00000
     14     -22.2395      2.00000
     15     -22.0053      2.00000
     16     -21.8991      2.00000
     17     -21.6648      2.00000
     18     -21.5586      2.00000
     19     -21.3243      2.00000
     20     -21.2181      2.00000
     21     -20.9842      2.00000
     22     -20.8780      2.00000
     23     -20.6443      2.00000
     24     -20.5381      2.00000
     25     -20.3047      2.00000
     26     -20.1985      2.00000
     27     -19.9651      2.00000
     28     -19.8589      2.00000
     29     -19.6254      2.00000
     30     -19.5192      2.00000
     31     -19.2853      2.00000
     32     -19.1791      2.00000
     33     -18.9448      2.00000
     34     -18.8386      2.00000
     35     -18.6039      2.00000
     36     -18.4977      2.00000
     37     -18.2624      2.00000
     38     -18.1576      2.00000
     39     -17.8381      2.00000
     40     -17.7475      2.00000
     41     -16.2139      2.00000
     42     -16.2040      2.00000
     43     -15.6072      2.00000
     44     -15.5879      2.00000
     45     -15.2288      2.00000
     46     -15.2043      2.00000
     47     -14.8834      2.00000
     48     -14.8578      2.00000
     49     -14.5430      2.00000
     50     -14.5173      2.00000
     51     -14.2029      2.00000
     52     -14.1772      2.00000
     53     -13.8628      2.00000
     54     -13.8371      2.00000
     55     -13.5225      2.00000
     56     -13.4967      2.00000
     57     -13.1820      2.00000
     58     -13.1563      2.00000
     59     -12.8416      2.00000
     60     -12.8158      2.00000
     61     -12.5014      2.00000
     62     -12.4756      2.00000
     63     -12.1614      2.00000
     64     -12.1357      2.00000
     65     -11.8217      2.00000
     66     -11.7960      2.00000
     67     -11.4821      2.00000
     68     -11.4564      2.00000
     69     -11.1733      2.00000
     70     -11.1423      2.00000
     71     -11.1166      2.00000
     72     -11.0177      2.00000
     73     -10.8097      2.00000
     74     -10.8023      2.00000
     75     -10.7766      2.00000
     76     -10.6753      2.00000
     77     -10.6058      2.00000
     78     -10.5142      2.00000
     79     -10.4619      2.00000
     80     -10.4361      2.00000
     81     -10.2766      2.00000
     82     -10.2492      2.00000
     83     -10.2229      2.00000
     84     -10.2186      2.00000
     85     -10.1196      2.00000
     86     -10.1095      2.00000
     87     -10.0970      2.00000
     88     -10.0934      2.00000
     89      -9.8955      2.00000
     90      -9.8378      2.00000
     91      -9.8039      2.00000
     92      -9.7567      2.00000
     93      -9.7256      2.00000
     94      -9.7108      2.00000
     95      -9.7104      2.00000
     96      -9.6825      2.00000
     97      -9.5541      2.00000
     98      -9.4921      2.00000
     99      -9.4576      2.00000
    100      -9.3628      2.00000
    101      -9.3496      2.00000
    102      -9.3281      2.00000
    103      -9.2488      2.00000
    104      -9.2139      2.00000
    105      -9.1953      2.00000
    106      -9.1516      2.00000
    107      -9.1169      2.00000
    108      -9.0222      2.00000
    109      -9.0077      2.00000
    110      -8.9872      2.00000
    111      -8.8737      2.00000
    112      -8.8115      2.00000
    113      -8.7767      2.00000
    114      -8.6821      2.00000
    115      -8.6676      2.00000
    116      -8.6473      2.00000
    117      -8.5334      2.00000
    118      -8.4713      2.00000
    119      -8.4364      2.00000
    120      -8.3419      2.00000
    121      -8.3275      2.00000
    122      -8.3072      2.00000
    123      -8.1930      2.00000
    124      -8.1310      2.00000
    125      -8.0960      2.00000
    126      -8.0016      2.00000
    127      -7.9873      2.00000
    128      -7.9671      2.00000
    129      -7.8527      2.00000
    130      -7.7906      2.00000
    131      -7.7556      2.00000
    132      -7.6611      2.00000
    133      -7.6470      2.00000
    134      -7.6267      2.00000
    135      -7.5125      2.00000
    136      -7.4502      2.00000
    137      -7.4155      2.00000
    138      -7.3208      2.00000
    139      -7.3065      2.00000
    140      -7.2862      2.00000
    141      -7.1725      2.00000
    142      -7.1101      2.00000
    143      -7.0755      2.00000
    144      -6.9806      2.00000
    145      -6.9662      2.00000
    146      -6.9458      2.00000
    147      -6.8328      2.00000
    148      -6.7702      2.00000
    149      -6.7357      2.00000
    150      -6.6408      2.00000
    151      -6.6261      2.00000
    152      -6.6056      2.00000
    153      -6.4931      2.00000
    154      -6.4305      2.00000
    155      -6.3960      2.00000
    156      -6.3011      2.00000
    157      -6.2862      2.00000
    158      -6.2658      2.00000
    159      -6.1533      2.00000
    160      -6.0908      2.00000
    161      -6.0562      2.00000
    162      -5.9613      2.00000
    163      -5.9465      2.00000
    164      -5.9261      2.00000
    165      -5.8128      2.00000
    166      -5.7507      2.00000
    167      -5.7160      2.00000
    168      -5.6213      2.00000
    169      -5.6068      2.00000
    170      -5.5865      2.00000
    171      -5.4689      2.00000
    172      -5.4089      2.00000
    173      -5.3738      2.00000
    174      -5.2796      2.00000
    175      -5.2663      2.00000
    176      -5.2466      2.00000
    177      -5.1117      2.00000
    178      -5.0568      2.00000
    179      -5.0194      2.00000
    180      -4.9317      2.00000
    181      -4.9220      2.00000
    182      -4.9052      2.00000
    183      -4.7463      2.00000
    184      -4.6597      2.00000
    185      -4.6304      2.00000
    186      -4.5704      2.00000
    187      -4.5445      2.00000
    188      -4.5365      2.00000
    189      -4.3374      2.00000
    190      -4.2575      2.00000
    191      -4.2412      2.00000
    192      -4.2256      2.00000
    193      -3.9375      2.00000
    194      -3.9195      2.00000
    195      -3.8662      2.00000
    196      -3.7137      2.00000
    197      -3.6464      2.00000
    198      -3.3620      2.00000
    199      -3.3244      2.00000
    200      -3.2725      2.07524
    201      -3.2702      1.16283
    202      -2.7780      0.00000
    203      -2.6094      0.00000
    204      -2.3872      0.00000
    205      -2.2973      0.00000
    206      -2.0391      0.00000
    207      -1.9912      0.00000
    208      -1.8419      0.00000
    209      -1.8211      0.00000
    210      -1.7160      0.00000
    211      -1.6337      0.00000
    212      -1.4744      0.00000
    213      -1.3564      0.00000
    214      -1.2921      0.00000
    215      -1.2029      0.00000
    216      -1.1392      0.00000
    217      -1.1326      0.00000
    218      -0.9675      0.00000
    219      -0.9521      0.00000
    220      -0.9316      0.00000
    221      -0.8063      0.00000
    222      -0.7924      0.00000
    223      -0.7568      0.00000
    224      -0.6122      0.00000
    225      -0.6120      0.00000
    226      -0.4523      0.00000
    227      -0.4268      0.00000
    228      -0.4094      0.00000
    229      -0.2718      0.00000
    230      -0.2688      0.00000
    231      -0.1120      0.00000
    232      -0.0837      0.00000
    233       0.0686      0.00000
    234       0.0719      0.00000
    235       0.2285      0.00000
    236       0.2345      0.00000
    237       0.2569      0.00000
    238       0.4091      0.00000
    239       0.4122      0.00000
    240       0.5689      0.00000
    241       0.5972      0.00000
    242       0.6438      0.00000
    243       0.7494      0.00000
    244       0.7524      0.00000
    245       0.9091      0.00000
    246       0.9375      0.00000
    247       1.0288      0.00000
    248       1.0895      0.00000
    249       1.0926      0.00000
    250       1.2491      0.00000
    251       1.2777      0.00000
    252       1.2971      0.00000
    253       1.3235      0.00000
    254       1.4294      0.00000
    255       1.4328      0.00000
    256       1.5394      0.00000
    257       1.5888      0.00000
    258       1.6177      0.00000
    259       1.7204      0.00000
    260       1.7641      0.00000
    261       1.7690      0.00000
    262       1.7728      0.00000
    263       1.9285      0.00000
    264       1.9809      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4997      2.00000
      2     -24.4576      2.00000
      3     -24.0057      2.00000
      4     -23.9644      2.00000
      5     -23.6589      2.00000
      6     -23.6181      2.00000
      7     -23.3187      2.00000
      8     -23.2779      2.00000
      9     -22.9787      2.00000
     10     -22.9380      2.00000
     11     -22.6387      2.00000
     12     -22.5980      2.00000
     13     -22.2986      2.00000
     14     -22.2578      2.00000
     15     -21.9582      2.00000
     16     -21.9175      2.00000
     17     -21.6177      2.00000
     18     -21.5769      2.00000
     19     -21.2772      2.00000
     20     -21.2365      2.00000
     21     -20.9370      2.00000
     22     -20.8963      2.00000
     23     -20.5972      2.00000
     24     -20.5565      2.00000
     25     -20.2576      2.00000
     26     -20.2168      2.00000
     27     -19.9180      2.00000
     28     -19.8773      2.00000
     29     -19.5782      2.00000
     30     -19.5375      2.00000
     31     -19.2381      2.00000
     32     -19.1974      2.00000
     33     -18.8977      2.00000
     34     -18.8569      2.00000
     35     -18.5568      2.00000
     36     -18.5160      2.00000
     37     -18.2161      2.00000
     38     -18.1759      2.00000
     39     -17.7987      2.00000
     40     -17.7640      2.00000
     41     -16.1682      2.00000
     42     -16.1653      2.00000
     43     -15.5609      2.00000
     44     -15.5514      2.00000
     45     -15.1839      2.00000
     46     -15.1723      2.00000
     47     -14.8389      2.00000
     48     -14.8269      2.00000
     49     -14.4985      2.00000
     50     -14.4864      2.00000
     51     -14.1584      2.00000
     52     -14.1464      2.00000
     53     -13.8183      2.00000
     54     -13.8062      2.00000
     55     -13.4780      2.00000
     56     -13.4659      2.00000
     57     -13.1375      2.00000
     58     -13.1254      2.00000
     59     -12.7971      2.00000
     60     -12.7850      2.00000
     61     -12.4568      2.00000
     62     -12.4448      2.00000
     63     -12.1169      2.00000
     64     -12.1049      2.00000
     65     -11.7772      2.00000
     66     -11.7652      2.00000
     67     -11.4376      2.00000
     68     -11.4255      2.00000
     69     -11.1646      2.00000
     70     -11.1157      2.00000
     71     -11.0979      2.00000
     72     -11.0858      2.00000
     73     -10.7578      2.00000
     74     -10.7530      2.00000
     75     -10.7458      2.00000
     76     -10.6915      2.00000
     77     -10.6672      2.00000
     78     -10.5501      2.00000
     79     -10.4744      2.00000
     80     -10.4459      2.00000
     81     -10.4174      2.00000
     82     -10.4053      2.00000
     83     -10.2222      2.00000
     84     -10.1660      2.00000
     85     -10.1510      2.00000
     86     -10.1275      2.00000
     87     -10.0753      2.00000
     88     -10.0631      2.00000
     89     -10.0015      2.00000
     90      -9.9475      2.00000
     91      -9.8275      2.00000
     92      -9.7829      2.00000
     93      -9.7749      2.00000
     94      -9.7684      2.00000
     95      -9.7134      2.00000
     96      -9.6991      2.00000
     97      -9.6309      2.00000
     98      -9.5839      2.00000
     99      -9.4771      2.00000
    100      -9.4363      2.00000
    101      -9.4317      2.00000
    102      -9.4240      2.00000
    103      -9.2868      2.00000
    104      -9.2410      2.00000
    105      -9.2024      2.00000
    106      -9.1792      2.00000
    107      -9.1361      2.00000
    108      -9.0956      2.00000
    109      -9.0914      2.00000
    110      -9.0837      2.00000
    111      -8.9465      2.00000
    112      -8.9008      2.00000
    113      -8.7960      2.00000
    114      -8.7555      2.00000
    115      -8.7513      2.00000
    116      -8.7436      2.00000
    117      -8.6064      2.00000
    118      -8.5608      2.00000
    119      -8.4558      2.00000
    120      -8.4152      2.00000
    121      -8.4110      2.00000
    122      -8.4033      2.00000
    123      -8.2662      2.00000
    124      -8.2206      2.00000
    125      -8.1155      2.00000
    126      -8.0749      2.00000
    127      -8.0707      2.00000
    128      -8.0630      2.00000
    129      -7.9259      2.00000
    130      -7.8802      2.00000
    131      -7.7751      2.00000
    132      -7.7346      2.00000
    133      -7.7303      2.00000
    134      -7.7226      2.00000
    135      -7.5855      2.00000
    136      -7.5398      2.00000
    137      -7.4348      2.00000
    138      -7.3944      2.00000
    139      -7.3901      2.00000
    140      -7.3823      2.00000
    141      -7.2452      2.00000
    142      -7.1994      2.00000
    143      -7.0947      2.00000
    144      -7.0544      2.00000
    145      -7.0501      2.00000
    146      -7.0422      2.00000
    147      -6.9051      2.00000
    148      -6.8592      2.00000
    149      -6.7548      2.00000
    150      -6.7145      2.00000
    151      -6.7103      2.00000
    152      -6.7023      2.00000
    153      -6.5653      2.00000
    154      -6.5194      2.00000
    155      -6.4150      2.00000
    156      -6.3747      2.00000
    157      -6.3706      2.00000
    158      -6.3626      2.00000
    159      -6.2256      2.00000
    160      -6.1797      2.00000
    161      -6.0753      2.00000
    162      -6.0348      2.00000
    163      -6.0307      2.00000
    164      -6.0229      2.00000
    165      -5.8858      2.00000
    166      -5.8401      2.00000
    167      -5.7351      2.00000
    168      -5.6945      2.00000
    169      -5.6901      2.00000
    170      -5.6827      2.00000
    171      -5.5454      2.00000
    172      -5.5001      2.00000
    173      -5.3932      2.00000
    174      -5.3506      2.00000
    175      -5.3468      2.00000
    176      -5.3386      2.00000
    177      -5.2018      2.00000
    178      -5.1590      2.00000
    179      -5.0477      2.00000
    180      -5.0044      2.00000
    181      -4.9899      2.00000
    182      -4.9626      2.00000
    183      -4.8477      2.00000
    184      -4.8128      2.00000
    185      -4.6982      2.00000
    186      -4.6579      2.00000
    187      -4.5911      2.00000
    188      -4.4915      2.00000
    189      -4.4844      2.00000
    190      -4.4243      2.00000
    191      -4.3051      2.00000
    192      -4.2721      2.00000
    193      -4.1558      2.00000
    194      -4.0972      2.00000
    195      -3.8266      2.00000
    196      -3.7608      2.00000
    197      -3.6639      2.00000
    198      -3.4891      2.00000
    199      -3.3806      2.00000
    200      -3.3793      2.04606
    201      -3.0694     -0.07433
    202      -2.9141      0.00000
    203      -2.6609      0.00000
    204      -2.5620      0.00000
    205      -2.1950      0.00000
    206      -2.0752      0.00000
    207      -2.0699      0.00000
    208      -1.9658      0.00000
    209      -1.7471      0.00000
    210      -1.6787      0.00000
    211      -1.5591      0.00000
    212      -1.5196      0.00000
    213      -1.3885      0.00000
    214      -1.3281      0.00000
    215      -1.3149      0.00000
    216      -1.1956      0.00000
    217      -1.1164      0.00000
    218      -1.0228      0.00000
    219      -0.9866      0.00000
    220      -0.8503      0.00000
    221      -0.7613      0.00000
    222      -0.6826      0.00000
    223      -0.6464      0.00000
    224      -0.6404      0.00000
    225      -0.5093      0.00000
    226      -0.4187      0.00000
    227      -0.3425      0.00000
    228      -0.3061      0.00000
    229      -0.1690      0.00000
    230      -0.0908      0.00000
    231      -0.0783      0.00000
    232      -0.0022      0.00000
    233       0.0343      0.00000
    234       0.1076      0.00000
    235       0.1714      0.00000
    236       0.2620      0.00000
    237       0.3382      0.00000
    238       0.3747      0.00000
    239       0.5106      0.00000
    240       0.5117      0.00000
    241       0.6023      0.00000
    242       0.6548      0.00000
    243       0.6786      0.00000
    244       0.7150      0.00000
    245       0.8519      0.00000
    246       0.8544      0.00000
    247       0.9426      0.00000
    248       1.0188      0.00000
    249       1.0550      0.00000
    250       1.1919      0.00000
    251       1.2829      0.00000
    252       1.3374      0.00000
    253       1.3588      0.00000
    254       1.3948      0.00000
    255       1.5318      0.00000
    256       1.6229      0.00000
    257       1.6828      0.00000
    258       1.6986      0.00000
    259       1.7345      0.00000
    260       1.7879      0.00000
    261       1.8716      0.00000
    262       1.8768      0.00000
    263       1.9884      0.00000
    264       2.0792      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5591      2.00000
      2     -24.4493      2.00000
      3     -24.0632      2.00000
      4     -23.9558      2.00000
      5     -23.7151      2.00000
      6     -23.6091      2.00000
      7     -23.3748      2.00000
      8     -23.2689      2.00000
      9     -23.0349      2.00000
     10     -22.9289      2.00000
     11     -22.6949      2.00000
     12     -22.5889      2.00000
     13     -22.3547      2.00000
     14     -22.2488      2.00000
     15     -22.0143      2.00000
     16     -21.9084      2.00000
     17     -21.6738      2.00000
     18     -21.5679      2.00000
     19     -21.3334      2.00000
     20     -21.2274      2.00000
     21     -20.9932      2.00000
     22     -20.8872      2.00000
     23     -20.6533      2.00000
     24     -20.5474      2.00000
     25     -20.3137      2.00000
     26     -20.2078      2.00000
     27     -19.9741      2.00000
     28     -19.8682      2.00000
     29     -19.6344      2.00000
     30     -19.5284      2.00000
     31     -19.2943      2.00000
     32     -19.1884      2.00000
     33     -18.9538      2.00000
     34     -18.8479      2.00000
     35     -18.6129      2.00000
     36     -18.5070      2.00000
     37     -18.2712      2.00000
     38     -18.1666      2.00000
     39     -17.8453      2.00000
     40     -17.7549      2.00000
     41     -16.2366      2.00000
     42     -16.2254      2.00000
     43     -15.6282      2.00000
     44     -15.6116      2.00000
     45     -15.2492      2.00000
     46     -15.2280      2.00000
     47     -14.9037      2.00000
     48     -14.8814      2.00000
     49     -14.5633      2.00000
     50     -14.5408      2.00000
     51     -14.2232      2.00000
     52     -14.2007      2.00000
     53     -13.8831      2.00000
     54     -13.8606      2.00000
     55     -13.5428      2.00000
     56     -13.5203      2.00000
     57     -13.2023      2.00000
     58     -13.1798      2.00000
     59     -12.8619      2.00000
     60     -12.8394      2.00000
     61     -12.5216      2.00000
     62     -12.4992      2.00000
     63     -12.1817      2.00000
     64     -12.1592      2.00000
     65     -11.8420      2.00000
     66     -11.8195      2.00000
     67     -11.5024      2.00000
     68     -11.4799      2.00000
     69     -11.2352      2.00000
     70     -11.1626      2.00000
     71     -11.1401      2.00000
     72     -11.0322      2.00000
     73     -10.8226      2.00000
     74     -10.8001      2.00000
     75     -10.7626      2.00000
     76     -10.6617      2.00000
     77     -10.5144      2.00000
     78     -10.4864      2.00000
     79     -10.4822      2.00000
     80     -10.4596      2.00000
     81     -10.2738      2.00000
     82     -10.2078      2.00000
     83     -10.1821      2.00000
     84     -10.1431      2.00000
     85     -10.1399      2.00000
     86     -10.1169      2.00000
     87     -10.1076      2.00000
     88      -9.9652      2.00000
     89      -9.9163      2.00000
     90      -9.7887      2.00000
     91      -9.7822      2.00000
     92      -9.7765      2.00000
     93      -9.7490      2.00000
     94      -9.6436      2.00000
     95      -9.6326      2.00000
     96      -9.6058      2.00000
     97      -9.5727      2.00000
     98      -9.4396      2.00000
     99      -9.4385      2.00000
    100      -9.2851      2.00000
    101      -9.2811      2.00000
    102      -9.2677      2.00000
    103      -9.2643      2.00000
    104      -9.2321      2.00000
    105      -9.2184      2.00000
    106      -9.0992      2.00000
    107      -9.0975      2.00000
    108      -8.9438      2.00000
    109      -8.9405      2.00000
    110      -8.9243      2.00000
    111      -8.8919      2.00000
    112      -8.7590      2.00000
    113      -8.7573      2.00000
    114      -8.6038      2.00000
    115      -8.6006      2.00000
    116      -8.5843      2.00000
    117      -8.5516      2.00000
    118      -8.4187      2.00000
    119      -8.4171      2.00000
    120      -8.2638      2.00000
    121      -8.2606      2.00000
    122      -8.2441      2.00000
    123      -8.2112      2.00000
    124      -8.0783      2.00000
    125      -8.0768      2.00000
    126      -7.9236      2.00000
    127      -7.9204      2.00000
    128      -7.9037      2.00000
    129      -7.8709      2.00000
    130      -7.7379      2.00000
    131      -7.7364      2.00000
    132      -7.5832      2.00000
    133      -7.5800      2.00000
    134      -7.5632      2.00000
    135      -7.5307      2.00000
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    138      -7.2428      2.00000
    139      -7.2395      2.00000
    140      -7.2228      2.00000
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    144      -6.9023      2.00000
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    147      -6.8510      2.00000
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    150      -6.5622      2.00000
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    159      -6.1713      2.00000
    160      -6.0386      2.00000
    161      -6.0366      2.00000
    162      -5.8827      2.00000
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    164      -5.8635      2.00000
    165      -5.8306      2.00000
    166      -5.6982      2.00000
    167      -5.6963      2.00000
    168      -5.5430      2.00000
    169      -5.5398      2.00000
    170      -5.5238      2.00000
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    175      -5.2000      2.00000
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    180      -4.8605      2.00000
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    182      -4.8431      2.00000
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    185      -4.5739      2.00000
    186      -4.5195      2.00000
    187      -4.5049      2.00000
    188      -4.5012      2.00000
    189      -4.2978      2.00000
    190      -4.1852      2.00000
    191      -4.1782      2.00000
    192      -4.1400      2.00000
    193      -3.9208      2.00000
    194      -3.8557      2.00000
    195      -3.8268      2.00000
    196      -3.7018      2.00000
    197      -3.5511      2.00000
    198      -3.3594      2.00000
    199      -3.3565      2.00000
    200      -3.2616      1.97012
    201      -3.2511      0.57586
    202      -2.9128      0.00000
    203      -2.3857      0.00000
    204      -2.2353      0.00000
    205      -2.1976      0.00000
    206      -1.9942      0.00000
    207      -1.9607      0.00000
    208      -1.8844      0.00000
    209      -1.6802      0.00000
    210      -1.5410      0.00000
    211      -1.4140      0.00000
    212      -1.3750      0.00000
    213      -1.3614      0.00000
    214      -1.3219      0.00000
    215      -1.2007      0.00000
    216      -1.1748      0.00000
    217      -1.1191      0.00000
    218      -0.9804      0.00000
    219      -0.9308      0.00000
    220      -0.9225      0.00000
    221      -0.8606      0.00000
    222      -0.6638      0.00000
    223      -0.6404      0.00000
    224      -0.5676      0.00000
    225      -0.5653      0.00000
    226      -0.5204      0.00000
    227      -0.3004      0.00000
    228      -0.2241      0.00000
    229      -0.2193      0.00000
    230      -0.1801      0.00000
    231      -0.0748      0.00000
    232       0.0397      0.00000
    233       0.1163      0.00000
    234       0.1218      0.00000
    235       0.1604      0.00000
    236       0.3287      0.00000
    237       0.3481      0.00000
    238       0.3801      0.00000
    239       0.4565      0.00000
    240       0.4622      0.00000
    241       0.5008      0.00000
    242       0.7206      0.00000
    243       0.7902      0.00000
    244       0.7968      0.00000
    245       0.8024      0.00000
    246       0.8410      0.00000
    247       0.9027      0.00000
    248       1.0110      0.00000
    249       1.0611      0.00000
    250       1.1372      0.00000
    251       1.1425      0.00000
    252       1.1592      0.00000
    253       1.1809      0.00000
    254       1.2385      0.00000
    255       1.3432      0.00000
    256       1.4012      0.00000
    257       1.4775      0.00000
    258       1.4826      0.00000
    259       1.5206      0.00000
    260       1.5958      0.00000
    261       1.6816      0.00000
    262       1.7398      0.00000
    263       1.7512      0.00000
    264       1.8177      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5390      2.00000
      2     -24.4499      2.00000
      3     -24.0437      2.00000
      4     -23.9566      2.00000
      5     -23.6961      2.00000
      6     -23.6101      2.00000
      7     -23.3558      2.00000
      8     -23.2699      2.00000
      9     -23.0159      2.00000
     10     -22.9300      2.00000
     11     -22.6759      2.00000
     12     -22.5900      2.00000
     13     -22.3357      2.00000
     14     -22.2498      2.00000
     15     -21.9953      2.00000
     16     -21.9094      2.00000
     17     -21.6548      2.00000
     18     -21.5689      2.00000
     19     -21.3144      2.00000
     20     -21.2284      2.00000
     21     -20.9742      2.00000
     22     -20.8883      2.00000
     23     -20.6343      2.00000
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 k-point     6 :       0.4000    0.2000    0.0000
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      2     -24.4615      2.00000
      3     -24.0017      2.00000
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     11     -22.6348      2.00000
     12     -22.6019      2.00000
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     16     -21.9213      2.00000
     17     -21.6137      2.00000
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     21     -20.9331      2.00000
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     27     -19.9140      2.00000
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     31     -19.2342      2.00000
     32     -19.2013      2.00000
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     39     -17.7954      2.00000
     40     -17.7674      2.00000
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     44     -15.5546      2.00000
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     48     -14.8282      2.00000
     49     -14.4975      2.00000
     50     -14.4877      2.00000
     51     -14.1575      2.00000
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     53     -13.8173      2.00000
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     88     -10.0642      2.00000
     89      -9.9833      2.00000
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    201      -3.1522     -0.02267
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    263       1.9699      0.00000
    264       1.9841      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5256      2.00000
      2     -24.4837      2.00000
      3     -24.0305      2.00000
      4     -23.9894      2.00000
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      6     -23.6423      2.00000
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     10     -22.9621      2.00000
     11     -22.6626      2.00000
     12     -22.6221      2.00000
     13     -22.3224      2.00000
     14     -22.2820      2.00000
     15     -21.9821      2.00000
     16     -21.9416      2.00000
     17     -21.6415      2.00000
     18     -21.6011      2.00000
     19     -21.3011      2.00000
     20     -21.2606      2.00000
     21     -20.9609      2.00000
     22     -20.9204      2.00000
     23     -20.6211      2.00000
     24     -20.5806      2.00000
     25     -20.2814      2.00000
     26     -20.2410      2.00000
     27     -19.9419      2.00000
     28     -19.9014      2.00000
     29     -19.6021      2.00000
     30     -19.5616      2.00000
     31     -19.2620      2.00000
     32     -19.2216      2.00000
     33     -18.9215      2.00000
     34     -18.8811      2.00000
     35     -18.5806      2.00000
     36     -18.5402      2.00000
     37     -18.2394      2.00000
     38     -18.1994      2.00000
     39     -17.8177      2.00000
     40     -17.7832      2.00000
     41     -16.2273      2.00000
     42     -16.2231      2.00000
     43     -15.6186      2.00000
     44     -15.6120      2.00000
     45     -15.2405      2.00000
     46     -15.2323      2.00000
     47     -14.8952      2.00000
     48     -14.8866      2.00000
     49     -14.5548      2.00000
     50     -14.5461      2.00000
     51     -14.2148      2.00000
     52     -14.2061      2.00000
     53     -13.8746      2.00000
     54     -13.8659      2.00000
     55     -13.5343      2.00000
     56     -13.5256      2.00000
     57     -13.1938      2.00000
     58     -13.1851      2.00000
     59     -12.8534      2.00000
     60     -12.8447      2.00000
     61     -12.5132      2.00000
     62     -12.5045      2.00000
     63     -12.1733      2.00000
     64     -12.1646      2.00000
     65     -11.8336      2.00000
     66     -11.8249      2.00000
     67     -11.4939      2.00000
     68     -11.4852      2.00000
     69     -11.2341      2.00000
     70     -11.1542      2.00000
     71     -11.1481      2.00000
     72     -11.1455      2.00000
     73     -10.8141      2.00000
     74     -10.8055      2.00000
     75     -10.6851      2.00000
     76     -10.6070      2.00000
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     78     -10.4737      2.00000
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    201      -3.0884     -0.02145
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    232      -0.0089      0.00000
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 k-point     8 :       0.2000    0.4000    0.0000
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      2     -24.4777      2.00000
      3     -24.0170      2.00000
      4     -23.9838      2.00000
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      8     -23.2967      2.00000
      9     -22.9896      2.00000
     10     -22.9568      2.00000
     11     -22.6496      2.00000
     12     -22.6168      2.00000
     13     -22.3094      2.00000
     14     -22.2766      2.00000
     15     -21.9691      2.00000
     16     -21.9362      2.00000
     17     -21.6285      2.00000
     18     -21.5957      2.00000
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     20     -21.2553      2.00000
     21     -20.9479      2.00000
     22     -20.9151      2.00000
     23     -20.6080      2.00000
     24     -20.5752      2.00000
     25     -20.2684      2.00000
     26     -20.2356      2.00000
     27     -19.9288      2.00000
     28     -19.8960      2.00000
     29     -19.5891      2.00000
     30     -19.5563      2.00000
     31     -19.2490      2.00000
     32     -19.2162      2.00000
     33     -18.9085      2.00000
     34     -18.8757      2.00000
     35     -18.5676      2.00000
     36     -18.5348      2.00000
     37     -18.2267      2.00000
     38     -18.1943      2.00000
     39     -17.8072      2.00000
     40     -17.7792      2.00000
     41     -16.2076      2.00000
     42     -16.2044      2.00000
     43     -15.5980      2.00000
     44     -15.5921      2.00000
     45     -15.2188      2.00000
     46     -15.2112      2.00000
     47     -14.8733      2.00000
     48     -14.8653      2.00000
     49     -14.5328      2.00000
     50     -14.5247      2.00000
     51     -14.1928      2.00000
     52     -14.1847      2.00000
     53     -13.8526      2.00000
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     57     -13.1718      2.00000
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     59     -12.8314      2.00000
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     63     -12.1513      2.00000
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     65     -11.8116      2.00000
     66     -11.8035      2.00000
     67     -11.4719      2.00000
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     69     -11.1882      2.00000
     70     -11.1395      2.00000
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     84     -10.1752      2.00000
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     87     -10.1012      2.00000
     88     -10.0532      2.00000
     89      -9.8782      2.00000
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    201      -3.0245     -0.01221
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    240       0.4463      0.00000
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    264       1.8070      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.4849      2.00000
      2     -24.4719      2.00000
      3     -23.9913      2.00000
      4     -23.9785      2.00000
      5     -23.6447      2.00000
      6     -23.6321      2.00000
      7     -23.3045      2.00000
      8     -23.2919      2.00000
      9     -22.9645      2.00000
     10     -22.9520      2.00000
     11     -22.6245      2.00000
     12     -22.6120      2.00000
     13     -22.2844      2.00000
     14     -22.2718      2.00000
     15     -21.9440      2.00000
     16     -21.9314      2.00000
     17     -21.6035      2.00000
     18     -21.5909      2.00000
     19     -21.2630      2.00000
     20     -21.2504      2.00000
     21     -20.9228      2.00000
     22     -20.9103      2.00000
     23     -20.5830      2.00000
     24     -20.5704      2.00000
     25     -20.2434      2.00000
     26     -20.2308      2.00000
     27     -19.9038      2.00000
     28     -19.8912      2.00000
     29     -19.5640      2.00000
     30     -19.5515      2.00000
     31     -19.2240      2.00000
     32     -19.2114      2.00000
     33     -18.8835      2.00000
     34     -18.8709      2.00000
     35     -18.5426      2.00000
     36     -18.5300      2.00000
     37     -18.2021      2.00000
     38     -18.1897      2.00000
     39     -17.7868      2.00000
     40     -17.7760      2.00000
     41     -16.1751      2.00000
     42     -16.1740      2.00000
     43     -15.5630      2.00000
     44     -15.5604      2.00000
     45     -15.1814      2.00000
     46     -15.1778      2.00000
     47     -14.8353      2.00000
     48     -14.8315      2.00000
     49     -14.4947      2.00000
     50     -14.4910      2.00000
     51     -14.1547      2.00000
     52     -14.1509      2.00000
     53     -13.8146      2.00000
     54     -13.8108      2.00000
     55     -13.4742      2.00000
     56     -13.4705      2.00000
     57     -13.1338      2.00000
     58     -13.1300      2.00000
     59     -12.7933      2.00000
     60     -12.7896      2.00000
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     63     -12.1132      2.00000
     64     -12.1095      2.00000
     65     -11.7735      2.00000
     66     -11.7697      2.00000
     67     -11.4339      2.00000
     68     -11.4301      2.00000
     69     -11.1341      2.00000
     70     -11.1070      2.00000
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     72     -11.0904      2.00000
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     74     -10.9063      2.00000
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     90      -9.9885      2.00000
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    132      -7.7597      2.00000
    133      -7.6589      2.00000
    134      -7.6067      2.00000
    135      -7.6020      2.00000
    136      -7.5790      2.00000
    137      -7.4602      2.00000
    138      -7.4196      2.00000
    139      -7.3185      2.00000
    140      -7.2665      2.00000
    141      -7.2618      2.00000
    142      -7.2386      2.00000
    143      -7.1203      2.00000
    144      -7.0797      2.00000
    145      -6.9781      2.00000
    146      -6.9264      2.00000
    147      -6.9218      2.00000
    148      -6.8984      2.00000
    149      -6.7806      2.00000
    150      -6.7399      2.00000
    151      -6.6380      2.00000
    152      -6.5866      2.00000
    153      -6.5820      2.00000
    154      -6.5584      2.00000
    155      -6.4409      2.00000
    156      -6.4002      2.00000
    157      -6.2982      2.00000
    158      -6.2468      2.00000
    159      -6.2423      2.00000
    160      -6.2186      2.00000
    161      -6.1010      2.00000
    162      -6.0603      2.00000
    163      -5.9585      2.00000
    164      -5.9070      2.00000
    165      -5.9024      2.00000
    166      -5.8788      2.00000
    167      -5.7606      2.00000
    168      -5.7198      2.00000
    169      -5.6188      2.00000
    170      -5.5668      2.00000
    171      -5.5622      2.00000
    172      -5.5388      2.00000
    173      -5.4171      2.00000
    174      -5.3759      2.00000
    175      -5.2787      2.00000
    176      -5.2253      2.00000
    177      -5.2202      2.00000
    178      -5.1972      2.00000
    179      -5.0555      2.00000
    180      -5.0136      2.00000
    181      -4.9369      2.00000
    182      -4.8782      2.00000
    183      -4.8631      2.00000
    184      -4.8448      2.00000
    185      -4.6367      2.00000
    186      -4.5974      2.00000
    187      -4.5897      2.00000
    188      -4.5267      2.00000
    189      -4.4214      2.00000
    190      -4.4128      2.00000
    191      -4.2472      2.00000
    192      -4.1868      2.00000
    193      -4.0059      2.00000
    194      -3.9737      2.00000
    195      -3.8899      2.00000
    196      -3.8299      2.00000
    197      -3.4798      2.00000
    198      -3.4712      2.00000
    199      -3.2983      2.00000
    200      -3.2648      2.01481
    201      -3.2444      0.29394
    202      -3.1810      0.00000
    203      -2.6561      0.00000
    204      -2.6193      0.00000
    205      -2.4104      0.00000
    206      -2.3548      0.00000
    207      -2.1826      0.00000
    208      -2.1321      0.00000
    209      -1.8682      0.00000
    210      -1.8149      0.00000
    211      -1.7246      0.00000
    212      -1.6660      0.00000
    213      -1.5088      0.00000
    214      -1.4540      0.00000
    215      -1.2696      0.00000
    216      -1.2043      0.00000
    217      -1.1563      0.00000
    218      -1.0964      0.00000
    219      -0.9639      0.00000
    220      -0.8604      0.00000
    221      -0.8210      0.00000
    222      -0.7858      0.00000
    223      -0.7408      0.00000
    224      -0.6805      0.00000
    225      -0.5216      0.00000
    226      -0.4645      0.00000
    227      -0.4422      0.00000
    228      -0.3786      0.00000
    229      -0.1797      0.00000
    230      -0.1221      0.00000
    231      -0.1003      0.00000
    232      -0.0353      0.00000
    233       0.1609      0.00000
    234       0.2187      0.00000
    235       0.2403      0.00000
    236       0.3055      0.00000
    237       0.3295      0.00000
    238       0.5013      0.00000
    239       0.5591      0.00000
    240       0.5806      0.00000
    241       0.6423      0.00000
    242       0.6432      0.00000
    243       0.6462      0.00000
    244       0.8414      0.00000
    245       0.8992      0.00000
    246       0.9206      0.00000
    247       0.9584      0.00000
    248       0.9858      0.00000
    249       1.1813      0.00000
    250       1.2391      0.00000
    251       1.2606      0.00000
    252       1.2687      0.00000
    253       1.3258      0.00000
    254       1.4022      0.00000
    255       1.4232      0.00000
    256       1.5211      0.00000
    257       1.5788      0.00000
    258       1.6005      0.00000
    259       1.6658      0.00000
    260       1.7442      0.00000
    261       1.8609      0.00000
    262       1.8720      0.00000
    263       1.9483      0.00000
    264       1.9808      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
 10.447  13.897   0.003  -0.002   0.000  -0.011   0.009  -0.000
 13.897  18.487   0.003  -0.002   0.000  -0.015   0.012  -0.000
  0.003   0.003  -4.543   0.017   0.000   8.879  -0.026  -0.000
 -0.002  -0.002   0.017  -4.547  -0.000  -0.026   8.886   0.000
  0.000   0.000   0.000  -0.000  -4.529  -0.000   0.000   8.857
 -0.011  -0.015   8.879  -0.026  -0.000 -19.503   0.040   0.000
  0.009   0.012  -0.026   8.886   0.000   0.040 -19.515  -0.000
 -0.000  -0.000  -0.000   0.000   8.857   0.000  -0.000 -19.471
 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   1.861  -0.504   0.534  -0.000  -0.090   0.099   0.000
  0.807  -0.504   1.711  -0.546   0.000   0.150  -0.087   0.000
 -0.873   0.534  -0.546   1.821   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.204   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      7.9157: real time      7.9769
    FORLOC:  cpu time      0.7500: real time      0.7539
    FORNL :  cpu time     60.3511: real time     60.8663
    STRESS:  cpu time    325.5565: real time    329.1811
    FORCOR:  cpu time      1.7459: real time      1.7544
    FORHAR:  cpu time      1.0632: real time      1.0685
    MIXING:  cpu time      0.2262: real time      0.2272
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         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      1.8855: real time      1.8949

  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
  Hartree754684.78033756403.00498************     0.00000 -1621.65433    -0.00000
  E(xc)   -1566.55607 -1539.77302 -1533.29165     0.00000   -28.94406     0.00000
  Local  ************************************     0.00000  6799.28946    -0.00000
  n-local  -556.18548  -651.60826  -676.06615     0.59418   106.80495    -0.20073
  augment    23.41868    22.54338    22.28200     0.00000     1.08042    -0.00000
  Kinetic  7001.10688  6461.12335  6323.51373    -4.05673   603.82985     0.64326
  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       0.77480     3.27986     2.95528     0.00000    -2.39261     0.00000
  in kB       0.46508     1.96876     1.77393     0.00000    -1.43618     0.00000
  external pressure =        1.40 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
 -----------------------------------------------------------------------------------------------
   0.289E-14 0.906E+02 -.222E+04   0.783E-14 -.946E+02 0.223E+04   -.128E-17 0.319E+01 -.270E+01   -.764E-13 0.123E-01 -.195E+00
   -.411E-14 0.891E+02 -.457E+03   0.988E-14 -.933E+02 0.461E+03   0.679E-18 0.440E+01 -.490E+01   0.530E-13 0.714E-04 0.838E+00
   0.456E-13 0.891E+02 -.141E+02   0.117E-13 -.933E+02 0.184E+02   -.228E-18 0.440E+01 -.490E+01   0.647E-13 0.549E-05 0.840E+00
   0.512E-13 0.890E+02 -.201E+04   0.940E-14 -.933E+02 0.201E+04   -.306E-18 0.437E+01 -.485E+01   0.820E-13 -.669E-04 0.771E+00
   0.968E-15 0.891E+02 -.179E+04   0.913E-14 -.933E+02 0.179E+04   -.647E-18 0.440E+01 -.490E+01   0.505E-13 0.295E-03 0.835E+00
   -.463E-14 0.891E+02 0.109E+04   0.129E-13 -.933E+02 -.109E+04   0.143E-17 0.440E+01 -.490E+01   -.654E-13 -.833E-04 0.839E+00
   0.422E-13 0.891E+02 0.871E+03   0.109E-13 -.933E+02 -.867E+03   -.123E-17 0.440E+01 -.490E+01   -.886E-13 -.739E-04 0.840E+00
   0.375E-13 0.891E+02 -.457E+03   0.538E-14 -.933E+02 0.461E+03   0.171E-18 0.440E+01 -.490E+01   0.102E-13 0.714E-04 0.838E+00
   -.404E-14 0.891E+02 -.235E+03   0.134E-13 -.933E+02 0.240E+03   0.157E-17 0.440E+01 -.490E+01   -.106E-12 0.172E-04 0.838E+00
   -.728E-15 0.891E+02 -.134E+04   0.119E-13 -.933E+02 0.135E+04   0.162E-17 0.440E+01 -.490E+01   -.182E-13 -.423E-04 0.840E+00
   0.422E-13 0.891E+02 0.109E+04   0.680E-14 -.933E+02 -.109E+04   0.137E-17 0.440E+01 -.490E+01   -.990E-13 -.833E-04 0.839E+00
   -.363E-14 0.891E+02 0.871E+03   0.475E-14 -.933E+02 -.867E+03   -.162E-17 0.440E+01 -.490E+01   -.532E-13 -.739E-04 0.840E+00
   0.432E-13 0.891E+02 -.156E+04   0.150E-13 -.933E+02 0.157E+04   -.343E-18 0.440E+01 -.490E+01   -.291E-13 -.234E-04 0.840E+00
   0.387E-13 0.891E+02 -.235E+03   0.633E-14 -.933E+02 0.240E+03   0.131E-17 0.440E+01 -.490E+01   -.150E-12 0.172E-04 0.838E+00
   -.520E-14 0.891E+02 0.650E+03   0.110E-13 -.933E+02 -.646E+03   0.177E-18 0.440E+01 -.490E+01   -.243E-13 -.423E-04 0.841E+00
   0.376E-13 0.891E+02 0.429E+03   0.922E-14 -.933E+02 -.424E+03   0.306E-18 0.440E+01 -.490E+01   -.235E-13 0.170E-04 0.841E+00
   -.531E-15 0.891E+02 -.141E+02   0.689E-14 -.933E+02 0.184E+02   -.818E-18 0.440E+01 -.490E+01   0.109E-12 0.549E-05 0.840E+00
   0.435E-13 0.891E+02 -.179E+04   0.641E-14 -.933E+02 0.179E+04   0.827E-18 0.440E+01 -.490E+01   0.116E-13 0.295E-03 0.835E+00
   0.675E-15 0.891E+02 -.156E+04   0.641E-14 -.933E+02 0.157E+04   0.838E-18 0.440E+01 -.490E+01   0.572E-14 -.234E-04 0.840E+00
   -.118E-14 0.891E+02 0.429E+03   0.582E-14 -.933E+02 -.424E+03   0.281E-18 0.440E+01 -.490E+01   0.141E-13 0.170E-04 0.841E+00
   0.417E-13 0.891E+02 0.207E+03   0.150E-13 -.933E+02 -.203E+03   0.475E-18 0.440E+01 -.490E+01   -.311E-13 0.107E-03 0.840E+00
   0.457E-13 0.891E+02 0.650E+03   0.923E-14 -.933E+02 -.646E+03   -.658E-18 0.440E+01 -.490E+01   -.614E-13 -.423E-04 0.841E+00
   -.639E-15 0.891E+02 0.131E+04   0.116E-13 -.933E+02 -.131E+04   -.147E-17 0.440E+01 -.490E+01   0.188E-13 -.265E-04 0.838E+00
   -.251E-14 0.891E+02 0.207E+03   0.105E-13 -.933E+02 -.203E+03   -.747E-18 0.440E+01 -.490E+01   0.122E-13 0.107E-03 0.840E+00
   0.373E-13 0.891E+02 0.154E+04   0.135E-13 -.933E+02 -.153E+04   0.118E-17 0.440E+01 -.490E+01   -.729E-13 -.363E-03 0.836E+00
   0.397E-13 0.890E+02 0.176E+04   0.141E-13 -.933E+02 -.175E+04   0.720E-18 0.442E+01 -.488E+01   0.304E-14 -.105E-01 0.818E+00
   0.386E-13 0.891E+02 -.134E+04   0.663E-14 -.933E+02 0.135E+04   -.130E-17 0.440E+01 -.490E+01   -.497E-13 -.423E-04 0.840E+00
   0.622E-14 0.891E+02 -.900E+03   0.133E-13 -.933E+02 0.904E+03   0.132E-18 0.440E+01 -.490E+01   -.547E-13 0.222E-04 0.839E+00
   0.377E-13 0.891E+02 -.678E+03   0.981E-14 -.933E+02 0.682E+03   -.608E-18 0.440E+01 -.490E+01   0.506E-14 0.122E-04 0.838E+00
   0.439E-13 0.891E+02 -.112E+04   0.135E-13 -.933E+02 0.113E+04   -.209E-18 0.440E+01 -.490E+01   -.122E-12 -.269E-05 0.839E+00
   0.516E-13 0.906E+02 -.222E+04   0.452E-14 -.946E+02 0.223E+04   -.130E-17 0.319E+01 -.270E+01   -.117E-12 0.123E-01 -.195E+00
   -.271E-14 0.890E+02 -.201E+04   0.862E-14 -.933E+02 0.201E+04   -.705E-18 0.437E+01 -.485E+01   0.127E-12 -.669E-04 0.771E+00
   0.359E-14 0.890E+02 0.176E+04   0.921E-14 -.933E+02 -.175E+04   0.101E-21 0.442E+01 -.488E+01   0.443E-13 -.105E-01 0.818E+00
   0.406E-15 0.891E+02 0.198E+04   0.864E-14 -.931E+02 -.197E+04   -.259E-18 0.378E+01 -.472E+01   0.909E-13 -.251E+00 0.405E+00
   -.246E-14 0.891E+02 -.112E+04   0.996E-14 -.933E+02 0.113E+04   0.152E-19 0.440E+01 -.490E+01   -.850E-13 -.269E-05 0.839E+00
   0.469E-13 0.891E+02 0.198E+04   0.377E-14 -.931E+02 -.197E+04   0.162E-17 0.378E+01 -.472E+01   0.509E-13 -.251E+00 0.405E+00
   0.535E-13 0.891E+02 -.900E+03   0.117E-13 -.933E+02 0.904E+03   0.431E-18 0.440E+01 -.490E+01   -.930E-13 0.222E-04 0.839E+00
   0.460E-14 0.891E+02 -.678E+03   0.578E-14 -.933E+02 0.682E+03   -.418E-18 0.440E+01 -.490E+01   0.453E-13 0.122E-04 0.838E+00
   -.311E-15 0.891E+02 0.154E+04   0.809E-14 -.933E+02 -.153E+04   0.161E-17 0.440E+01 -.490E+01   -.310E-13 -.363E-03 0.836E+00
   0.422E-13 0.891E+02 0.131E+04   0.808E-14 -.933E+02 -.131E+04   0.127E-17 0.440E+01 -.490E+01   -.159E-13 -.265E-04 0.838E+00
   0.441E-14 0.217E+02 -.405E+03   -.280E-14 -.257E+02 0.409E+03   -.704E-19 0.402E+01 -.449E+01   -.145E-13 -.432E-04 0.210E+00
   0.489E-14 0.217E+02 -.172E+02   -.405E-14 -.257E+02 0.214E+02   0.870E-19 0.402E+01 -.449E+01   -.515E-14 -.193E-05 0.210E+00
   0.504E-15 0.217E+02 0.381E+02   -.512E-14 -.257E+02 -.339E+02   0.442E-19 0.402E+01 -.449E+01   0.757E-14 0.804E-05 0.210E+00
   -.740E-15 0.217E+02 -.239E+03   -.498E-14 -.257E+02 0.243E+03   -.811E-19 0.402E+01 -.449E+01   -.966E-14 -.517E-05 0.210E+00
   0.292E-15 0.217E+02 -.128E+03   -.450E-14 -.257E+02 0.132E+03   -.167E-19 0.402E+01 -.449E+01   0.367E-14 0.799E-05 0.209E+00
   0.450E-14 0.217E+02 -.725E+02   -.322E-15 -.257E+02 0.768E+02   -.106E-18 0.402E+01 -.449E+01   -.300E-13 -.356E-06 0.210E+00
   0.482E-15 0.217E+02 -.172E+02   -.437E-14 -.257E+02 0.214E+02   -.964E-19 0.402E+01 -.449E+01   0.314E-14 -.193E-05 0.210E+00
   0.889E-14 0.217E+02 -.239E+03   -.531E-14 -.257E+02 0.243E+03   0.984E-19 0.402E+01 -.449E+01   -.169E-13 -.517E-05 0.210E+00
   -.457E-15 0.217E+02 -.183E+03   -.263E-14 -.257E+02 0.187E+03   -.157E-19 0.402E+01 -.449E+01   0.198E-14 -.555E-05 0.210E+00
   0.212E-14 0.217E+02 -.725E+02   -.521E-15 -.257E+02 0.768E+02   -.873E-19 0.402E+01 -.449E+01   -.218E-13 -.356E-06 0.210E+00
   0.583E-15 0.217E+02 -.294E+03   -.402E-14 -.257E+02 0.298E+03   0.696E-19 0.402E+01 -.449E+01   -.225E-13 -.997E-05 0.210E+00
   0.135E-14 0.217E+02 -.349E+03   -.334E-14 -.257E+02 0.353E+03   -.765E-19 0.402E+01 -.449E+01   -.108E-13 -.202E-04 0.210E+00
   0.720E-14 0.217E+02 -.183E+03   -.297E-14 -.257E+02 0.187E+03   0.534E-19 0.402E+01 -.449E+01   -.551E-14 -.555E-05 0.210E+00
   0.270E-15 0.217E+02 -.349E+03   -.394E-14 -.257E+02 0.353E+03   -.694E-19 0.402E+01 -.449E+01   -.456E-14 -.202E-04 0.210E+00
   0.787E-14 0.217E+02 -.128E+03   -.464E-14 -.257E+02 0.132E+03   0.327E-19 0.402E+01 -.449E+01   -.464E-14 0.799E-05 0.209E+00
   0.894E-15 0.217E+02 0.149E+03   -.456E-14 -.257E+02 -.145E+03   0.708E-19 0.402E+01 -.449E+01   0.303E-14 -.136E-05 0.210E+00
   -.321E-15 0.217E+02 0.315E+03   -.351E-14 -.257E+02 -.311E+03   0.101E-18 0.402E+01 -.449E+01   0.277E-14 0.119E-04 0.209E+00
   0.375E-14 0.217E+02 0.426E+03   -.500E-14 -.257E+02 -.421E+03   0.491E-19 0.402E+01 -.449E+01   -.131E-14 -.141E-02 0.208E+00
   0.961E-15 0.217E+02 0.370E+03   -.410E-14 -.257E+02 -.366E+03   0.290E-19 0.402E+01 -.449E+01   -.653E-14 -.833E-05 0.209E+00
   0.194E-14 0.217E+02 0.315E+03   -.371E-14 -.257E+02 -.311E+03   0.104E-18 0.402E+01 -.449E+01   -.392E-14 0.119E-04 0.209E+00
   0.823E-14 0.217E+02 -.515E+03   -.370E-14 -.257E+02 0.519E+03   0.486E-19 0.402E+01 -.448E+01   0.411E-14 -.744E-02 0.179E+00
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 -----------------------------------------------------------------------------------------------
   0.233E-11 0.686E+03 -.821E+03   -.564E-13 0.104E-11 0.227E-11   0.122E-16 -.666E+03 0.764E+03   -.199E-11 -.510E+00 0.746E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -74.40952     83.35328        -0.000000     -0.997968      0.803610
      0.00000    -51.78731     58.01197        -0.000000     -0.001291      0.049160
      2.00932    -42.94367     51.67664         0.000000     -0.001209      0.049093
      2.00932    -68.39365     80.18562         0.000000     -0.025893      0.064276
      0.00000    -68.75396     77.01796        -0.000000     -0.002310      0.049978
      0.00000    -31.99289     35.83832         0.000000     -0.001256      0.049079
      2.00932    -31.63257     39.00599        -0.000000     -0.001223      0.049075
      2.00932    -48.59922     58.01197         0.000000     -0.001291      0.049160
      0.00000    -48.95954     54.84431        -0.000000     -0.001370      0.049190
      0.00000    -63.09841     70.68263         0.000000     -0.001293      0.049025
      2.00932    -28.80479     35.83832         0.000000     -0.001256      0.049079
      0.00000    -34.82066     39.00599        -0.000000     -0.001223      0.049075
      2.00932    -62.73810     73.85029         0.000000     -0.001228      0.048940
      2.00932    -45.77145     54.84431         0.000000     -0.001370      0.049190
      0.00000    -37.64844     42.17365         0.000000     -0.001250      0.049113
      2.00932    -37.28812     45.34131         0.000000     -0.001196      0.049091
      0.00000    -46.13176     51.67664        -0.000000     -0.001209      0.049093
      2.00932    -65.56587     77.01796         0.000000     -0.002310      0.049978
      0.00000    -65.92619     73.85029         0.000000     -0.001228      0.048940
      0.00000    -40.47621     45.34131        -0.000000     -0.001196      0.049091
      2.00932    -40.11590     48.50898         0.000000     -0.001363      0.049225
      2.00932    -34.46035     42.17365        -0.000000     -0.001250      0.049113
      0.00000    -29.16511     32.67066        -0.000000     -0.001353      0.049194
      0.00000    -43.30399     48.50898         0.000000     -0.001363      0.049225
      2.00932    -23.14924     29.50299        -0.000000     -0.001609      0.049891
      2.00932    -20.32147     26.33533         0.000000     -0.024632      0.063398
      2.00932    -59.91032     70.68263         0.000000     -0.001293      0.049025
      0.00000    -57.44286     64.34730         0.000000     -0.001268      0.049113
      2.00932    -51.42700     61.17964         0.000000     -0.001327      0.049156
      2.00932    -57.08255     67.51496         0.000000     -0.001258      0.049078
      2.00932    -71.22142     83.35328        -0.000000     -0.997968      0.803610
      0.00000    -71.58174     80.18562         0.000000     -0.025893      0.064276
      0.00000    -23.50956     26.33533         0.000000     -0.024632      0.063398
      0.00000    -20.68178     23.16766        -0.000000     -0.685558      0.760927
      0.00000    -60.27064     67.51496        -0.000000     -0.001258      0.049078
      2.00932    -17.49369     23.16766         0.000000     -0.685558      0.760927
      2.00932    -54.25477     64.34730         0.000000     -0.001268      0.049113
      0.00000    -54.61509     61.17964        -0.000000     -0.001327      0.049156
      0.00000    -26.33734     29.50299         0.000000     -0.001609      0.049891
      2.00932    -25.97702     32.67066         0.000000     -0.001353      0.049194
      2.00932    -63.46560     74.66523         0.000000     -0.073980     -0.176648
      2.00932    -43.67117     52.49158         0.000000     -0.073985     -0.176580
      0.00000    -44.03149     49.32392         0.000000     -0.073959     -0.176605
      0.00000    -58.17036     65.16224         0.000000     -0.073943     -0.176662
      0.00000    -52.51481     58.82691         0.000000     -0.073929     -0.176802
      2.00932    -46.49895     55.65925         0.000000     -0.073899     -0.176726
      0.00000    -46.85926     52.49158        -0.000000     -0.073985     -0.176580
      2.00932    -54.98227     65.16224         0.000000     -0.073943     -0.176662
      0.00000    -55.34259     61.99458         0.000000     -0.073923     -0.176700
      0.00000    -49.68704     55.65925         0.000000     -0.073899     -0.176726
      0.00000    -60.99814     68.32991         0.000000     -0.073988     -0.176600
      2.00932    -60.63782     71.49757        -0.000000     -0.073947     -0.176608
      2.00932    -52.15450     61.99458         0.000000     -0.073923     -0.176700
      0.00000    -63.82591     71.49757         0.000000     -0.073947     -0.176608
      2.00932    -49.32672     58.82691         0.000000     -0.073929     -0.176802
      0.00000    -38.37593     42.98859        -0.000000     -0.074002     -0.176518
      0.00000    -29.89261     33.48560         0.000000     -0.073912     -0.176676
      2.00932    -21.04897     27.15027         0.000000     -0.072089     -0.176023
      0.00000    -27.06483     30.31793        -0.000000     -0.073895     -0.176734
      2.00932    -26.70452     33.48560         0.000000     -0.073912     -0.176676
      2.00932    -69.12115     81.00056         0.000000     -0.057595     -0.187385
      0.00000    -69.48146     77.83290         0.000000     -0.073221     -0.177667
      0.00000    -21.40928     23.98261        -0.000000     -0.074935     -0.265120
      0.00000    -72.30924     81.00056         0.000000     -0.057595     -0.187385
      2.00932    -71.94892     84.16823         0.000000      0.255010     -0.426171
      2.00932    -29.53229     36.65326         0.000000     -0.073965     -0.176605
      0.00000    -32.72038     36.65326         0.000000     -0.073965     -0.176605
      2.00932    -32.36007     39.82093        -0.000000     -0.074019     -0.176532
      2.00932    -18.22119     23.98261        -0.000000     -0.074935     -0.265120
      0.00000    -75.13701     84.16823         0.000000      0.255010     -0.426171
      0.00000    -35.54816     39.82093        -0.000000     -0.074019     -0.176532
      2.00932    -35.18784     42.98859         0.000000     -0.074002     -0.176518
      2.00932    -66.29337     77.83290         0.000000     -0.073221     -0.177667
      0.00000    -66.65369     74.66523         0.000000     -0.073980     -0.176648
      2.00932    -57.81005     68.32991         0.000000     -0.073988     -0.176600
      2.00932    -38.01562     46.15626         0.000000     -0.074040     -0.176557
      0.00000    -41.20371     46.15626        -0.000000     -0.074040     -0.176557
      2.00932    -40.84339     49.32392         0.000000     -0.073959     -0.176605
      0.00000    -24.23706     27.15027         0.000000     -0.072089     -0.176023
      2.00932    -23.87674     30.31793        -0.000000     -0.073895     -0.176734
      2.00932    -61.96565     72.98499        -0.000000      0.074499      0.127334
      0.00000    -70.80929     79.32032         0.000000      0.087078      0.117471
      0.00000    -65.15374     72.98499        -0.000000      0.074499      0.127334
      0.00000    -62.32596     69.81733        -0.000000      0.074581      0.127448
      2.00932    -59.13787     69.81733        -0.000000      0.074581      0.127448
      2.00932    -64.79342     76.15266         0.000000      0.075172      0.126703
      0.00000    -67.98151     76.15266        -0.000000      0.075172      0.126703
      2.00932    -67.62120     79.32032         0.000000      0.087078      0.117471
      2.00932    -56.31010     66.64967        -0.000000      0.074490      0.127511
      2.00932    -42.17122     50.81135        -0.000000      0.074551      0.127524
      2.00932    -53.48232     63.48200         0.000000      0.074607      0.127553
      0.00000    -19.90933     22.30237        -0.000000      0.791665     -0.548188
      2.00932    -16.72124     22.30237         0.000000      0.791665     -0.548188
      0.00000    -22.73711     25.47003        -0.000000      0.084755      0.128421
      2.00932    -19.54902     25.47003        -0.000000      0.084755      0.128421
      0.00000    -25.56488     28.63770         0.000000      0.074847      0.128295
      2.00932    -22.37679     28.63770         0.000000      0.074847      0.128295
      0.00000    -28.39266     31.80536        -0.000000      0.074524      0.127783
      2.00932    -25.20457     31.80536        -0.000000      0.074524      0.127783
      0.00000    -31.22043     34.97302        -0.000000      0.074576      0.127625
      2.00932    -28.03234     34.97302         0.000000      0.074576      0.127625
      0.00000    -34.04821     38.14069         0.000000      0.074512      0.127563
      2.00932    -30.86012     38.14069         0.000000      0.074512      0.127563
      0.00000    -36.87598     41.30835         0.000000      0.074622      0.127493
      2.00932    -33.68789     41.30835         0.000000      0.074622      0.127493
      0.00000    -39.70376     44.47602         0.000000      0.074516      0.127491
      2.00932    -36.51567     44.47602        -0.000000      0.074516      0.127491
      0.00000    -42.53154     47.64368        -0.000000      0.074669      0.127420
      2.00932    -39.34344     47.64368         0.000000      0.074669      0.127420
      0.00000    -45.35931     50.81135        -0.000000      0.074551      0.127524
      0.00000    -73.63706     82.48799         0.000000      0.730671     -0.335815
      0.00000    -48.18709     53.97901        -0.000000      0.074591      0.127517
      2.00932    -44.99900     53.97901        -0.000000      0.074591      0.127517
      0.00000    -51.01486     57.14667         0.000000      0.074611      0.127575
      2.00932    -47.82677     57.14667        -0.000000      0.074611      0.127575
      0.00000    -53.84264     60.31434         0.000000      0.074537      0.127581
      2.00932    -50.65455     60.31434        -0.000000      0.074537      0.127581
      0.00000    -56.67041     63.48200        -0.000000      0.074607      0.127553
      0.00000    -59.49819     66.64967        -0.000000      0.074490      0.127511
      2.00932    -70.44897     82.48799         0.000000      0.730671     -0.335815
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     19.478281     17.358844


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -804.14798158 eV

  energy  without entropy=     -804.14798158  energy(sigma->0) =     -804.14798158
 


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


    POTLOK:  cpu time      1.8331: real time      1.8417


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


 writing wavefunctions
     LOOP+:  cpu time  12073.8742: real time  12178.7505
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.244400;  399.952970 electrons
         Band energy:-0.443306E+04;  BLOECHL correction:   -0.007489

 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):    12205.196
                            User time (sec):    12052.977
                          System time (sec):      152.219
                         Elapsed time (sec):    12311.618
  
                   Maximum memory used (kb):     1573296.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1728133
                          Major page faults:          129
                 Voluntary context switches:         1432
