 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.30  00:21:19
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.644-  64 1.09  97 1.16
   2  0.500  0.000  0.397-  73 1.09 119 1.16
   3  0.750  0.250  0.452-  74 1.09 110 1.16
   4  0.500  0.500  0.369-  78 1.09 124 1.16
   5  0.750  0.750  0.424-  79 1.09 125 1.16
   6  0.250  0.750  0.671-  75 1.09 103 1.16
   7  0.000  0.000  0.424-  95 1.09 115 1.16
   8  0.250  0.250  0.479-  84 1.09 127 1.16
   9  0.750  0.250  0.616-  80 1.09  98 1.16
  10  0.000  0.500  0.452-  88 1.09 113 1.16
  11  0.250  0.750  0.507-  89 1.09 141 1.16
  12  0.500  0.000  0.452-  92 1.09 111 1.16
  13  0.750  0.250  0.507-  69 1.09 139 1.16
  14  0.250  0.250  0.644-  90 1.09 101 1.16
  15  0.500  0.000  0.562-  96 1.09 132 1.16
  16  0.000  0.000  0.589-  91 1.09 128 1.16
  17  0.750  0.750  0.479-  58 1.09 108 1.16
  18  0.000  0.000  0.479-  51 1.09 126 1.16
  19  0.250  0.250  0.534-  52 1.09 135 1.16
  20  0.000  0.500  0.507-  56 1.09 142 1.16
  21  0.250  0.750  0.562-  57 1.09 133 1.16
  22  0.750  0.750  0.589-  53 1.09 100 1.16
  23  0.500  0.500  0.534-  49 1.09 130 1.16
  24  0.500  0.000  0.507-  60 1.09 140 1.16
  25  0.750  0.250  0.562-  61 1.09 131 1.16
  26  0.250  0.250  0.589-  54 1.09 109 1.16
  27  0.000  0.000  0.534-  50 1.09 136 1.16
  28  0.500  0.500  0.479-  65 1.09 138 1.16
  29  0.750  0.750  0.534-  66 1.09 129 1.16
  30  0.500  0.500  0.424-  82 1.09 116 1.16
  31  0.000  0.500  0.562-  93 1.09 134 1.16
  32  0.000  0.500  0.616-  76 1.09 143 1.16
  33  0.750  0.250  0.397-  94 1.09 118 1.16
  34  0.750  0.750  0.369-  85 1.09 117 1.16
  35  0.250  0.750  0.397-  67 1.09 120 1.16
  36  0.000  0.500  0.671-  68 1.09 102 1.16
  37  0.000  0.000  0.369-  77 1.09 123 1.16
  38  0.500  0.500  0.589-  59 1.09  99 1.16
  39  0.250  0.250  0.424-  72 1.09 114 1.16
  40  0.250  0.750  0.616-  86 1.09 107 1.16
  41  0.500  0.500  0.644-  87 1.09 137 1.16
  42  0.250  0.750  0.452-  71 1.09 112 1.16
  43  0.250  0.250  0.369-  63 1.09 122 1.16
  44  0.750  0.250  0.671-  83 1.09 105 1.16
  45  0.500  0.000  0.616-  81 1.09 106 1.16
  46  0.000  0.500  0.397-  55 1.09 121 1.16
  47  0.500  0.000  0.671-  70 1.09 104 1.16
  48  0.750  0.750  0.644-  62 1.09 144 1.16
  49  0.500  0.500  0.548-  23 1.09
  50  0.000  0.000  0.548-  27 1.09
  51  0.000  0.000  0.493-  18 1.09
  52  0.250  0.250  0.548-  19 1.09
  53  0.750  0.750  0.603-  22 1.09
  54  0.250  0.250  0.603-  26 1.09
  55  0.000  0.500  0.411-  46 1.09
  56  0.000  0.500  0.521-  20 1.09
  57  0.250  0.750  0.576-  21 1.09
  58  0.750  0.750  0.493-  17 1.09
  59  0.500  0.500  0.603-  38 1.09
  60  0.500  0.000  0.521-  24 1.09
  61  0.750  0.250  0.576-  25 1.09
  62  0.750  0.750  0.658-  48 1.09
  63  0.250  0.250  0.384-  43 1.09
  64  0.000  0.000  0.658-   1 1.09
  65  0.500  0.500  0.493-  28 1.09
  66  0.750  0.750  0.548-  29 1.09
  67  0.250  0.750  0.411-  35 1.09
  68  0.000  0.500  0.686-  36 1.09
  69  0.750  0.250  0.521-  13 1.09
  70  0.500  0.000  0.686-  47 1.09
  71  0.250  0.750  0.466-  42 1.09
  72  0.250  0.250  0.438-  39 1.09
  73  0.500  0.000  0.411-   2 1.09
  74  0.750  0.250  0.466-   3 1.09
  75  0.250  0.750  0.686-   6 1.09
  76  0.000  0.500  0.631-  32 1.09
  77  0.000  0.000  0.384-  37 1.09
  78  0.500  0.500  0.384-   4 1.09
  79  0.750  0.750  0.438-   5 1.09
  80  0.750  0.250  0.631-   9 1.09
  81  0.500  0.000  0.631-  45 1.09
  82  0.500  0.500  0.438-  30 1.09
  83  0.750  0.250  0.686-  44 1.09
  84  0.250  0.250  0.493-   8 1.09
  85  0.750  0.750  0.384-  34 1.09
  86  0.250  0.750  0.631-  40 1.09
  87  0.500  0.500  0.658-  41 1.09
  88  0.000  0.500  0.466-  10 1.09
  89  0.250  0.750  0.521-  11 1.09
  90  0.250  0.250  0.658-  14 1.09
  91  0.000  0.000  0.603-  16 1.09
  92  0.500  0.000  0.466-  12 1.09
  93  0.000  0.500  0.576-  31 1.09
  94  0.750  0.250  0.411-  33 1.09
  95  0.000  0.000  0.438-   7 1.09
  96  0.500  0.000  0.576-  15 1.09
  97  0.000  0.000  0.629-   1 1.16
  98  0.750  0.250  0.601-   9 1.16
  99  0.500  0.500  0.574-  38 1.16
 100  0.750  0.750  0.574-  22 1.16
 101  0.250  0.250  0.629-  14 1.16
 102  0.000  0.500  0.656-  36 1.16
 103  0.250  0.750  0.656-   6 1.16
 104  0.500  0.000  0.656-  47 1.16
 105  0.750  0.250  0.656-  44 1.16
 106  0.500  0.000  0.601-  45 1.16
 107  0.250  0.750  0.601-  40 1.16
 108  0.750  0.750  0.464-  17 1.16
 109  0.250  0.250  0.574-  26 1.16
 110  0.750  0.250  0.437-   3 1.16
 111  0.500  0.000  0.437-  12 1.16
 112  0.250  0.750  0.437-  42 1.16
 113  0.000  0.500  0.437-  10 1.16
 114  0.250  0.250  0.409-  39 1.16
 115  0.000  0.000  0.409-   7 1.16
 116  0.500  0.500  0.409-  30 1.16
 117  0.750  0.750  0.354-  34 1.16
 118  0.750  0.250  0.382-  33 1.16
 119  0.500  0.000  0.382-   2 1.16
 120  0.250  0.750  0.382-  35 1.16
 121  0.000  0.500  0.382-  46 1.16
 122  0.250  0.250  0.354-  43 1.16
 123  0.000  0.000  0.354-  37 1.16
 124  0.500  0.500  0.354-   4 1.16
 125  0.750  0.750  0.409-   5 1.16
 126  0.000  0.000  0.464-  18 1.16
 127  0.250  0.250  0.464-   8 1.16
 128  0.000  0.000  0.574-  16 1.16
 129  0.750  0.750  0.519-  29 1.16
 130  0.500  0.500  0.519-  23 1.16
 131  0.750  0.250  0.547-  25 1.16
 132  0.500  0.000  0.547-  15 1.16
 133  0.250  0.750  0.547-  21 1.16
 134  0.000  0.500  0.547-  31 1.16
 135  0.250  0.250  0.519-  19 1.16
 136  0.000  0.000  0.519-  27 1.16
 137  0.500  0.500  0.629-  41 1.16
 138  0.500  0.500  0.464-  28 1.16
 139  0.750  0.250  0.492-  13 1.16
 140  0.500  0.000  0.492-  24 1.16
 141  0.250  0.750  0.492-  11 1.16
 142  0.000  0.500  0.492-  20 1.16
 143  0.000  0.500  0.601-  32 1.16
 144  0.750  0.750  0.629-  48 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =    12.4538627274
 B/A-ratio  =     0.7298934087
 C/A-ratio  =     5.4900803917
 COS(alpha) =     0.0034766489
 COS(beta)  =     0.3034514293
 COS(gamma) =     0.5706219299
  
  Lattice vectors:
  
 A1 = (   7.1064471837, -10.2272726207,   0.0000000000)
 A2 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A3 = (   0.2377078982, -25.0996479813,  63.5985715665)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.7684573845
 B/A-ratio  =     1.6523820567
 C/A-ratio  =    16.8778968308
 COS(alpha) =     0.0002038102
 COS(beta)  =     0.0125236523
 COS(gamma) =     0.1379851620
  
  Lattice vectors:
  
 A1 = (   2.7683843628,   2.5568181552,   0.0000000000)
 A2 = (  -3.5532235918,   5.1136363104,   0.0000000000)
 A3 = (   0.6515745738,   0.4685335705,  63.5985715665)
 
   4 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.7684573845
 B/A-ratio  =     1.6523820567
 C/A-ratio  =    16.8778968308
 COS(alpha) =     0.0002038102
 COS(beta)  =     0.0125236523
 COS(gamma) =     0.1379851620
  
  Lattice vectors:
  
 A1 = (   2.7683843628,   2.5568181552,   0.0000000000)
 A2 = (  -3.5532235918,   5.1136363104,   0.0000000000)
 A3 = (   0.6515745738,   0.4685335705,  63.5985715665)
 
   4 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1478.1235

  direct lattice vectors                    reciprocal lattice vectors
     2.768384363  2.556818155  0.000000000     0.220022188  0.152882994 -0.003380448
    -3.553223592  5.113636310  0.000000000    -0.110011094  0.119114061  0.000249557
     0.651574574  0.468533570 63.598571566     0.000000000 -0.000000000  0.015723624

  length of vectors
     3.768457384  6.226931364 63.603634947     0.267944772  0.162143956  0.015723624

  position of ions in fractional coordinates (direct lattice)
     0.272667301  0.643944392  0.643944392
     0.237914580  0.896840452  0.396840452
     0.578970740  0.951752438  0.451752438
     0.567386499  0.369384458  0.369384458
     0.908442660  0.424296445  0.424296445
     0.943195381  0.171400385  0.671400385
     0.249498820  0.479208432  0.479208432
     0.602139221  0.116488398  0.616488398
     0.920026900  0.006664425  0.506664425
     0.261083061  0.061576412  0.561576412
     0.931611141  0.589032405  0.589032405
     0.590554980  0.534120418  0.534120418
     0.421029260  0.548247562  0.548247562
     0.079973100  0.493335575  0.493335575
     0.762085420  0.603159548  0.603159548
     0.068388859  0.910967595  0.410967595
     0.750501180  0.020791568  0.520791568
     0.091557340  0.075703555  0.575703555
     0.103141581  0.658071535  0.658071535
     0.397860779  0.383511602  0.383511602
     0.773669661  0.185527528  0.685527528
     0.409445020  0.965879582  0.465879582
     0.738916939  0.438423588  0.438423588
     0.432613501  0.130615542  0.630615542
     0.452668196  0.628944317  0.628944317
     0.782140116  0.101488324  0.601488324
     0.111612035  0.574032330  0.574032330
     0.123196276  0.156400310  0.656400310
     0.429499715  0.464208357  0.464208357
     0.758971634  0.936752364  0.436752364
     0.088443554  0.409296370  0.409296370
     0.747387394  0.354384384  0.354384384
     0.417915474  0.881840377  0.381840377
     0.770555875  0.519120344  0.519120344
     0.441083955  0.046576337  0.546576337
     0.100027795  0.991664350  0.491664350

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2          33
                 3           3
                 4          37
                 5           7
                 6           6
                 7          18
                 8           9
                 9          11
                10          25
                11          16
                12          27
                13          50
                14          51
                15          91
                16          67
                17          89
                18          57
                19          64
                20          77
                21          75
                22          71
                23          95
                24          86
                25          97
                26          98
                27         128
                28         103
                29         126
                30         110
                31         115
                32         123
                33         118
                34         136
                35         131
                36         139

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

 
 
 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)
     0.022002219 -0.004267256  0.010812558     0.200000000  0.000000000 -0.000000000
    -0.000000000  0.019555556  0.007717745     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.015723624     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.021023400  0.015723624

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

 TETIRR: Found     72 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002 -0.004267  0.010813      2.000000
  0.044004 -0.008535  0.021625      2.000000
  0.000000  0.019556  0.007718      2.000000
  0.022002  0.015288  0.018530      2.000000
  0.044004  0.011021  0.029343      2.000000
 -0.044004  0.028090 -0.013907      2.000000
 -0.022002  0.023823 -0.003095      2.000000
  0.000000  0.039111  0.015435      2.000000
  0.022002  0.034844  0.026248      2.000000
  0.044004  0.030577  0.037061      2.000000
 -0.044004  0.047646 -0.006190      2.000000
 -0.022002  0.043378  0.004623      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=    316
   number of dos      NEDOS =    301   number of ions     NIONS =    144
   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=  15735
   dimension x,y,z NGX =    90 NGY =  108 NGZ =  768
   dimension x,y,z NGXF=   180 NGYF=  216 NGZF= 1536
   support grid    NGXF=   180 NGYF=  216 NGZF= 1536
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 17.23, 16.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 34.47, 33.02 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.  22.24 25.48189.15*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=  -0.189E-26a.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 =     480.0000    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 =  0.79E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.06       277.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.708867  1.339565  6.836832  0.502493
  Thomas-Fermi vector in A             =   1.795297
 
 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            76
 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 :     5912.49
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -36.122261371-25.099647981 63.598571566     0.000000000  0.000000000  0.015723624

  length of vectors
     9.089992317 10.417847981 77.327798369     0.124420510  0.105117000  0.015723624


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     5912.49
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -36.122261371-25.099647981 63.598571566     0.000000000  0.000000000  0.015723624

  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
   0.02200222 -0.00426726  0.01081256       0.080
   0.04400444 -0.00853451  0.02162512       0.080
   0.00000000  0.01955556  0.00771775       0.080
   0.02200222  0.01528830  0.01853030       0.080
   0.04400444  0.01102104  0.02934286       0.080
  -0.04400444  0.02809007 -0.01390737       0.080
  -0.02200222  0.02382281 -0.00309481       0.080
   0.00000000  0.03911111  0.01543549       0.080
   0.02200222  0.03484386  0.02624805       0.080
   0.04400444  0.03057660  0.03706061       0.080
  -0.04400444  0.04764562 -0.00618963       0.080
  -0.02200222  0.04337837  0.00462293       0.080
 
 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       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.64394439
   0.50000000  0.00000000  0.39684045
   0.75000000  0.25000000  0.45175244
   0.50000000  0.50000000  0.36938446
   0.75000000  0.75000000  0.42429645
   0.25000000  0.75000000  0.67140038
   0.00000000  0.00000000  0.42429645
   0.25000000  0.25000000  0.47920843
   0.75000000  0.25000000  0.61648840
   0.00000000  0.50000000  0.45175244
   0.25000000  0.75000000  0.50666442
   0.50000000  0.00000000  0.45175244
   0.75000000  0.25000000  0.50666442
   0.25000000  0.25000000  0.64394439
   0.50000000  0.00000000  0.56157641
   0.00000000  0.00000000  0.58903240
   0.75000000  0.75000000  0.47920843
   0.00000000  0.00000000  0.47920843
   0.25000000  0.25000000  0.53412042
   0.00000000  0.50000000  0.50666442
   0.25000000  0.75000000  0.56157641
   0.75000000  0.75000000  0.58903240
   0.50000000  0.50000000  0.53412042
   0.50000000  0.00000000  0.50666442
   0.75000000  0.25000000  0.56157641
   0.25000000  0.25000000  0.58903240
   0.00000000  0.00000000  0.53412042
   0.50000000  0.50000000  0.47920843
   0.75000000  0.75000000  0.53412042
   0.50000000  0.50000000  0.42429645
   0.00000000  0.50000000  0.56157641
   0.00000000  0.50000000  0.61648840
   0.75000000  0.25000000  0.39684045
   0.75000000  0.75000000  0.36938446
   0.25000000  0.75000000  0.39684045
   0.00000000  0.50000000  0.67140038
   0.00000000  0.00000000  0.36938446
   0.50000000  0.50000000  0.58903240
   0.25000000  0.25000000  0.42429645
   0.25000000  0.75000000  0.61648840
   0.50000000  0.50000000  0.64394439
   0.25000000  0.75000000  0.45175244
   0.25000000  0.25000000  0.36938446
   0.75000000  0.25000000  0.67140038
   0.50000000  0.00000000  0.61648840
   0.00000000  0.50000000  0.39684045
   0.50000000  0.00000000  0.67140038
   0.75000000  0.75000000  0.64394439
   0.50000000  0.50000000  0.54824756
   0.00000000  0.00000000  0.54824756
   0.00000000  0.00000000  0.49333558
   0.25000000  0.25000000  0.54824756
   0.75000000  0.75000000  0.60315955
   0.25000000  0.25000000  0.60315955
   0.00000000  0.50000000  0.41096760
   0.00000000  0.50000000  0.52079157
   0.25000000  0.75000000  0.57570355
   0.75000000  0.75000000  0.49333558
   0.50000000  0.50000000  0.60315955
   0.50000000  0.00000000  0.52079157
   0.75000000  0.25000000  0.57570355
   0.75000000  0.75000000  0.65807153
   0.25000000  0.25000000  0.38351160
   0.00000000  0.00000000  0.65807153
   0.50000000  0.50000000  0.49333558
   0.75000000  0.75000000  0.54824756
   0.25000000  0.75000000  0.41096760
   0.00000000  0.50000000  0.68552753
   0.75000000  0.25000000  0.52079157
   0.50000000  0.00000000  0.68552753
   0.25000000  0.75000000  0.46587958
   0.25000000  0.25000000  0.43842359
   0.50000000  0.00000000  0.41096760
   0.75000000  0.25000000  0.46587958
   0.25000000  0.75000000  0.68552753
   0.00000000  0.50000000  0.63061554
   0.00000000  0.00000000  0.38351160
   0.50000000  0.50000000  0.38351160
   0.75000000  0.75000000  0.43842359
   0.75000000  0.25000000  0.63061554
   0.50000000  0.00000000  0.63061554
   0.50000000  0.50000000  0.43842359
   0.75000000  0.25000000  0.68552753
   0.25000000  0.25000000  0.49333558
   0.75000000  0.75000000  0.38351160
   0.25000000  0.75000000  0.63061554
   0.50000000  0.50000000  0.65807153
   0.00000000  0.50000000  0.46587958
   0.25000000  0.75000000  0.52079157
   0.25000000  0.25000000  0.65807153
   0.00000000  0.00000000  0.60315955
   0.50000000  0.00000000  0.46587958
   0.00000000  0.50000000  0.57570355
   0.75000000  0.25000000  0.41096760
   0.00000000  0.00000000  0.43842359
   0.50000000  0.00000000  0.57570355
   0.00000000  0.00000000  0.62894432
   0.75000000  0.25000000  0.60148832
   0.50000000  0.50000000  0.57403233
   0.75000000  0.75000000  0.57403233
   0.25000000  0.25000000  0.62894432
   0.00000000  0.50000000  0.65640031
   0.25000000  0.75000000  0.65640031
   0.50000000  0.00000000  0.65640031
   0.75000000  0.25000000  0.65640031
   0.50000000  0.00000000  0.60148832
   0.25000000  0.75000000  0.60148832
   0.75000000  0.75000000  0.46420836
   0.25000000  0.25000000  0.57403233
   0.75000000  0.25000000  0.43675236
   0.50000000  0.00000000  0.43675236
   0.25000000  0.75000000  0.43675236
   0.00000000  0.50000000  0.43675236
   0.25000000  0.25000000  0.40929637
   0.00000000  0.00000000  0.40929637
   0.50000000  0.50000000  0.40929637
   0.75000000  0.75000000  0.35438438
   0.75000000  0.25000000  0.38184038
   0.50000000  0.00000000  0.38184038
   0.25000000  0.75000000  0.38184038
   0.00000000  0.50000000  0.38184038
   0.25000000  0.25000000  0.35438438
   0.00000000  0.00000000  0.35438438
   0.50000000  0.50000000  0.35438438
   0.75000000  0.75000000  0.40929637
   0.00000000  0.00000000  0.46420836
   0.25000000  0.25000000  0.46420836
   0.00000000  0.00000000  0.57403233
   0.75000000  0.75000000  0.51912034
   0.50000000  0.50000000  0.51912034
   0.75000000  0.25000000  0.54657634
   0.50000000  0.00000000  0.54657634
   0.25000000  0.75000000  0.54657634
   0.00000000  0.50000000  0.54657634
   0.25000000  0.25000000  0.51912034
   0.00000000  0.00000000  0.51912034
   0.50000000  0.50000000  0.62894432
   0.50000000  0.50000000  0.46420836
   0.75000000  0.25000000  0.49166435
   0.50000000  0.00000000  0.49166435
   0.25000000  0.75000000  0.49166435
   0.00000000  0.50000000  0.49166435
   0.00000000  0.50000000  0.60148832
   0.75000000  0.75000000  0.62894432
 
 position of ions in cartesian coordinates  (Angst):
 -23.26072762-16.16277755 40.95394347
  -9.78977836 -9.96055564 25.23848587
  -9.00493913 -8.78200902 28.73080978
  -7.80623323 -4.15778356 23.49232391
  -7.02139400 -2.97923694 26.98464782
 -20.49234326 -9.18145885 42.70010543
 -15.32654709-10.64969141 26.98464782
 -14.54170786 -9.47114479 30.47697174
 -14.95557453-12.91682363 39.20778152
 -15.32654709 -6.22519087 28.73080978
 -14.54170786 -5.04664425 32.22313369
 -11.77332349-11.33882718 28.73080978
 -10.98848427-10.16028056 32.22313369
 -20.49234326-13.60595939 40.95394347
 -15.74041376-14.09537025 35.71545760
 -21.27718249-14.78450601 37.46161956
  -9.00493913 -4.35750848 30.47697174
 -17.31009222-12.02796294 30.47697174
 -16.52525299-10.84941632 33.96929565
 -17.31009222 -7.60346240 32.22313369
 -16.52525299 -6.42491578 35.71545760
 -12.97202940 -7.11405155 37.46161956
 -13.75686863 -8.29259817 33.96929565
 -13.75686863-12.71709871 32.22313369
 -12.97202940-11.53855209 35.71545760
 -18.50879812-12.22768786 37.46161956
 -19.29363735-13.40623448 33.96929565
 -11.77332349 -6.91432663 30.47697174
 -10.98848427 -5.73578001 33.96929565
  -9.78977836 -5.53605510 26.98464782
 -19.29363735 -8.98173394 35.71545760
 -21.27718249-10.36000547 39.20778152
  -7.02139400 -7.40373749 25.23848587
  -5.03784886 -1.60096541 23.49232391
 -10.57461759 -2.29010118 25.23848587
 -23.26072762-11.73827700 42.70010543
 -13.34300195 -9.27141988 23.49232391
 -15.74041376 -9.67086970 37.46161956
 -12.55816272 -8.09287325 26.98464782
 -18.50879812 -7.80318732 39.20778152
 -17.72395890-11.04914124 40.95394347
 -12.55816272 -3.66837271 28.73080978
 -10.57461759 -6.71460172 23.49232391
 -16.93911967-14.29509516 42.70010543
 -17.72395890-15.47364178 39.20778152
 -13.34300195 -4.84691933 25.23848587
 -19.70750403-16.85191332 42.70010543
 -14.95557453 -8.49232308 40.95394347
 -14.26717299 -8.64718449 34.86776179
 -19.80394172-13.76082080 34.86776179
 -17.82039658-12.38254927 31.37543787
 -17.03555736-11.20400265 34.86776179
 -13.48233376 -7.46863787 38.36008570
 -19.01910249-12.58227418 38.36008570
 -13.85330632 -5.20150566 26.13695201
 -17.82039658 -7.95804873 33.12159983
 -17.03555736 -6.77950211 36.61392374
  -9.51524350 -4.71209480 31.37543787
 -16.25071813-10.02545603 38.36008570
 -14.26717299-13.07168504 33.12159983
 -13.48233376-11.89313842 36.61392374
 -15.46587890 -8.84690941 41.85240961
 -11.08492195 -7.06918805 24.39079005
 -23.77103199-16.51736387 41.85240961
 -12.28362786 -7.26891296 31.37543787
 -11.49878863 -6.09036634 34.86776179
 -11.08492195 -2.64468750 26.13695201
 -23.77103199-12.09286333 43.59857157
 -11.49878863-10.51486688 33.12159983
 -20.21780839-17.20649964 43.59857157
 -13.06846709 -4.02295904 29.62927592
 -13.06846709 -8.44745958 27.88311396
 -10.30008273-10.31514197 26.13695201
  -9.51524350 -9.13659535 29.62927592
 -21.00264762 -9.53604518 43.59857157
 -21.78748685-10.71459180 40.10624765
 -13.85330632 -9.62600620 24.39079005
  -8.31653759 -4.51236989 24.39079005
  -7.53169836 -3.33382327 27.88311396
 -15.46587890-13.27140995 40.10624765
 -18.23426326-15.82822811 40.10624765
 -10.30008273 -5.89064142 27.88311396
 -17.44942403-14.64968149 43.59857157
 -15.05201222 -9.82573111 31.37543787
  -5.54815323 -1.95555174 24.39079005
 -19.01910249 -8.15777364 40.10624765
 -18.23426326-11.40372756 41.85240961
 -15.83685145 -6.57977719 29.62927592
 -15.05201222 -5.40123057 33.12159983
 -21.00264762-13.96054572 41.85240961
 -21.78748685-15.13909234 38.36008570
 -12.28362786-11.69341350 29.62927592
 -19.80394172 -9.33632026 36.61392374
  -7.53169836 -7.75832381 26.13695201
 -15.83685145-11.00427774 27.88311396
 -16.25071813-14.44995657 36.61392374
 -22.71889101-15.78628096 39.99996016
 -14.41373792-12.54032703 38.25379820
 -15.19857715 -9.29437311 36.50763625
 -12.43019279 -6.73755496 36.50763625
 -19.95050664-13.22946280 39.99996016
 -22.71889101-11.36178041 41.74612211
 -19.95050664 -8.80496226 41.74612211
 -19.16566742-16.47541672 41.74612211
 -16.39728305-13.91859857 41.74612211
 -17.18212228-15.09714519 38.25379820
 -17.96696151 -7.42669072 38.25379820
  -8.46310252 -3.98101189 29.52298842
 -17.96696151-11.85119127 36.50763625
  -8.46310252 -8.40551243 27.77682647
 -11.23148688-10.96233059 27.77682647
 -12.01632611 -3.29187612 27.77682647
 -14.78471047 -5.84869428 27.77682647
 -12.01632611 -7.71637666 26.03066451
 -14.78471047-10.27319482 26.03066451
  -9.24794175 -5.15955851 26.03066451
  -4.49601225 -1.22446882 22.53834060
  -6.47955738 -7.02724090 24.28450255
  -9.24794175 -9.58405905 24.28450255
 -10.03278098 -1.91360459 24.28450255
 -12.80116534 -4.47042274 24.28450255
 -10.03278098 -6.33810513 22.53834060
 -12.80116534 -8.89492328 22.53834060
  -7.26439661 -3.78128697 22.53834060
  -6.47955738 -2.60274035 26.03066451
 -16.76825561-11.65146635 29.52298842
 -13.99987124 -9.09464820 29.52298842
 -20.73534587-14.40800942 36.50763625
 -10.44664765 -5.35928342 33.01531233
 -13.21503201 -7.91610158 33.01531233
 -12.43019279-11.16205550 34.76147429
 -15.19857715-13.71887366 34.76147429
 -15.98341638 -6.04841919 34.76147429
 -18.75180074 -8.60523734 34.76147429
 -15.98341638-10.47291973 33.01531233
 -18.75180074-13.02973789 33.01531233
 -17.18212228-10.67264465 39.99996016
 -11.23148688 -6.53783004 29.52298842
 -10.44664765 -9.78378397 31.26915038
 -13.21503201-12.34060212 31.26915038
 -13.99987124 -4.67014766 31.26915038
 -16.76825561 -7.22696581 31.26915038
 -20.73534587 -9.98350888 38.25379820
 -14.41373792 -8.11582649 39.99996016
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  362643
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  362593
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  362510
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  362524
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  362558
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  362636
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  362524
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  362421
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  362449
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:  362388
 k-point  11 :   0.4000 0.4000 0.0000  plane waves:  362466
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  362425
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  362369

 maximum and minimum number of plane-waves per node :     45402    45229

 maximum number of plane-waves:    362643
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   25   IZMAX=  189
   IXMIN=  -22   IYMIN=  -25   IZMIN= -189


 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  1257337. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     217708. kBytes
   fftplans  :      94821. kBytes
   grid      :     167360. kBytes
   one-center:         55. kBytes
   wavefun   :     747393. kBytes
 
     INWAV:  cpu time     85.9095: real time     86.4843
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 51   NGZ =379
  (NGX  =180   NGY  =216   NGZ  =***)
  gives a total of 869805 points

 initial charge density was supplied:
 number of electron     479.9999991 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           719 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.098
 Maximum number of real-space cells 6x 5x 1
 Maximum number of reciprocal cells 2x 2x10

    FEWALD:  cpu time      0.0407: real time      0.0409


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




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


    POTLOK:  cpu time      0.7586: real time      0.7636
    SETDIJ:  cpu time      0.0058: real time      0.0065
     EDDAV:  cpu time    159.4022: real time    161.9135
 BZINTS: Fermi energy:   -4.795029;  480.000000 electrons
         Band energy:-0.598807E+04;  BLOECHL correction:   -0.002296
       DOS:  cpu time      0.0533: real time      0.0536
    CHARGE:  cpu time      5.9060: real time      5.9498
    MIXING:  cpu time      0.0393: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time    166.1651: real time    168.7269

 eigenvalue-minimisations  : 10608
 total energy-change (2. order) :-0.9463278E+03  (-0.3687340E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0860594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.151460      1.494947     -3.787962 electrons x Angstroem
 Tr[quadrupol]     -8484.245703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.429635 eV
 added-field ion interaction         74.844023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15314E+00    rms(broyden)= 0.15314E+00
  rms(prec ) = 0.20833E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.90934068
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539870.63029840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57421055
  PAW double counting   =     43193.80954696   -43293.35320868
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5988.06832445
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.32784203 eV

  energy without entropy =     -946.32784203  energy(sigma->0) =     -946.32784203


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




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


    POTLOK:  cpu time      0.7316: real time      0.7372
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time    163.0313: real time    164.8081
 BZINTS: Fermi energy:   -4.461403;  480.000000 electrons
         Band energy:-0.598065E+04;  BLOECHL correction:   -0.001626
       DOS:  cpu time      0.0536: real time      0.0540
    CHARGE:  cpu time      6.9318: real time      7.0047
    MIXING:  cpu time      0.0394: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time    170.7980: real time    172.6564

 eigenvalue-minimisations  : 11056
 total energy-change (2. order) :-0.3265647E+01  (-0.4549704E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       13.6939136 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.253944      1.566159     -3.968402 electrons x Angstroem
 Tr[quadrupol]     -8485.111705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.471541 eV
 added-field ion interaction         78.409214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21584E+01    rms(broyden)= 0.21584E+01
  rms(prec ) = 0.27484E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0625
  0.0625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       251.43262457
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539885.41033374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.19943453
  PAW double counting   =     43231.26085447   -43330.85383396
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5980.65312581
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.59348863 eV

  energy without entropy =     -949.59348863  energy(sigma->0) =     -949.59348863


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




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


    POTLOK:  cpu time      0.7341: real time      0.7529
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time    161.1032: real time    162.8339
 BZINTS: Fermi energy:   -4.763863;  480.000000 electrons
         Band energy:-0.598149E+04;  BLOECHL correction:   -0.000927
       DOS:  cpu time      0.0526: real time      0.0531
    CHARGE:  cpu time      5.9021: real time      5.9555
    MIXING:  cpu time      0.0357: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time    167.8325: real time    169.6366

 eigenvalue-minimisations  : 10880
 total energy-change (2. order) : 0.3284805E+01  (-0.9066838E-01)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0183586 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.171439      1.508830     -3.823140 electrons x Angstroem
 Tr[quadrupol]     -8484.627908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.437652 eV
 added-field ion interaction         75.539068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26290E+00    rms(broyden)= 0.26287E+00
  rms(prec ) = 0.26985E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0819
  0.0913  0.0725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.59636841
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.08436492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.80472994
  PAW double counting   =     43207.47845494   -43307.04863486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.48612806
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.30868324 eV

  energy without entropy =     -946.30868324  energy(sigma->0) =     -946.30868324


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




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


    POTLOK:  cpu time      0.7384: real time      0.7437
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time    148.6369: real time    150.2911
 BZINTS: Fermi energy:   -4.766261;  480.000000 electrons
         Band energy:-0.598276E+04;  BLOECHL correction:   -0.003149
       DOS:  cpu time      0.0543: real time      0.0546
    CHARGE:  cpu time      5.9270: real time      5.9785
    MIXING:  cpu time      0.0396: real time      0.0403
    --------------------------------------------
      LOOP:  cpu time    155.4007: real time    157.1127

 eigenvalue-minimisations  :  9728
 total energy-change (2. order) : 0.8678239E-02  (-0.3979523E-02)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0388254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.167113      1.505824     -3.815522 electrons x Angstroem
 Tr[quadrupol]     -8484.540530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.435910 eV
 added-field ion interaction         75.388549 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12865E+00    rms(broyden)= 0.12865E+00
  rms(prec ) = 0.13363E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0649
  0.0967  0.0702  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.44759162
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539876.61262114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.75834263
  PAW double counting   =     43205.02869227   -43304.59314390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.75975777
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.30000500 eV

  energy without entropy =     -946.30000500  energy(sigma->0) =     -946.30000500


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




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


    POTLOK:  cpu time      0.7322: real time      0.7373
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time    143.4201: real time    144.9590
 BZINTS: Fermi energy:   -4.774060;  480.000000 electrons
         Band energy:-0.598293E+04;  BLOECHL correction:   -0.003150
       DOS:  cpu time      0.0539: real time      0.0543
    CHARGE:  cpu time      5.9397: real time      5.9922
    MIXING:  cpu time      0.0401: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time    150.1957: real time    151.7930

 eigenvalue-minimisations  :  9368
 total energy-change (2. order) : 0.3158198E-02  (-0.4240122E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0440808 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.166979      1.505731     -3.815286 electrons x Angstroem
 Tr[quadrupol]     -8484.548914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.435856 eV
 added-field ion interaction         75.383902 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11056E+00    rms(broyden)= 0.11056E+00
  rms(prec ) = 0.11887E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3824
  0.6732  0.6732  0.0663  0.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.44299896
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539876.41893029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.74236042
  PAW double counting   =     43204.49046649   -43304.05213122
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.93250247
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.29684681 eV

  energy without entropy =     -946.29684681  energy(sigma->0) =     -946.29684681


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




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


    POTLOK:  cpu time      0.7296: real time      0.7416
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time    152.2539: real time    154.4960
 BZINTS: Fermi energy:   -4.772883;  480.000000 electrons
         Band energy:-0.598072E+04;  BLOECHL correction:   -0.002514
       DOS:  cpu time      0.0539: real time      0.0543
    CHARGE:  cpu time      5.9380: real time      5.9903
    MIXING:  cpu time      0.0366: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time    159.0168: real time    161.3242

 eigenvalue-minimisations  : 10144
 total energy-change (2. order) : 0.8778055E-02  (-0.1487889E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0393766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.173146      1.510016     -3.826144 electrons x Angstroem
 Tr[quadrupol]     -8484.753767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.438340 eV
 added-field ion interaction         75.598434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61046E-01    rms(broyden)= 0.61046E-01
  rms(prec ) = 0.72455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4747
  0.8639  0.8639  0.4615  0.0663  0.1182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.65504597
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.86476918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.76789687
  PAW double counting   =     43206.25591676   -43305.81563041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5980.71742006
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28806875 eV

  energy without entropy =     -946.28806875  energy(sigma->0) =     -946.28806875


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




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


    POTLOK:  cpu time      0.7329: real time      0.7382
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    154.4959: real time    156.1411
 BZINTS: Fermi energy:   -4.772763;  480.000000 electrons
         Band energy:-0.598114E+04;  BLOECHL correction:   -0.002007
       DOS:  cpu time      0.0544: real time      0.0548
    CHARGE:  cpu time      5.9404: real time      5.9925
    MIXING:  cpu time      0.0430: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time    161.2725: real time    162.9758

 eigenvalue-minimisations  : 10120
 total energy-change (2. order) : 0.3472688E-02  (-0.2092155E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0409595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.174853      1.511202     -3.829150 electrons x Angstroem
 Tr[quadrupol]     -8484.791635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.439029 eV
 added-field ion interaction         75.657821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56219E-01    rms(broyden)= 0.56219E-01
  rms(prec ) = 0.65870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4153
  0.8822  0.8822  0.4382  0.0663  0.1188  0.1042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.71374430
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.46602596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.72691360
  PAW double counting   =     43204.32468297   -43303.87541717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.13938511
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28459606 eV

  energy without entropy =     -946.28459606  energy(sigma->0) =     -946.28459606


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




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


    POTLOK:  cpu time      0.7329: real time      0.7391
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time    150.1230: real time    151.7948
 BZINTS: Fermi energy:   -4.771395;  480.000000 electrons
         Band energy:-0.598113E+04;  BLOECHL correction:   -0.002051
       DOS:  cpu time      0.0533: real time      0.0536
    CHARGE:  cpu time      5.9350: real time      5.9899
    MIXING:  cpu time      0.0719: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time    156.9253: real time    158.6593

 eigenvalue-minimisations  :  9872
 total energy-change (2. order) :-0.5465669E-03  (-0.6998433E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0411887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.175203      1.511446     -3.829766 electrons x Angstroem
 Tr[quadrupol]     -8484.800034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.439171 eV
 added-field ion interaction         75.670003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62490E-01    rms(broyden)= 0.62490E-01
  rms(prec ) = 0.71492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4477
  0.9972  0.9972  0.4547  0.4547  0.1181  0.0663  0.0459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.72578516
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.48650262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.72370392
  PAW double counting   =     43204.13160575   -43303.68174678
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.12887937
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28514263 eV

  energy without entropy =     -946.28514263  energy(sigma->0) =     -946.28514263


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




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


    POTLOK:  cpu time      0.7342: real time      0.7397
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time    151.0227: real time    152.6605
 BZINTS: Fermi energy:   -4.770960;  480.000000 electrons
         Band energy:-0.598111E+04;  BLOECHL correction:   -0.002029
       DOS:  cpu time      0.0559: real time      0.0562
    CHARGE:  cpu time      5.9450: real time      5.9975
    MIXING:  cpu time      0.0403: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time    157.8048: real time    159.5013

 eigenvalue-minimisations  :  9872
 total energy-change (2. order) : 0.1021009E-02  (-0.4158580E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0309342 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.176984      1.512683     -3.832902 electrons x Angstroem
 Tr[quadrupol]     -8484.840632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.439890 eV
 added-field ion interaction         75.731959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59098E-01    rms(broyden)= 0.59098E-01
  rms(prec ) = 0.60425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4215
  1.0547  1.0547  0.4829  0.4829  0.1181  0.0662  0.0668  0.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.78702108
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.55576659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.70683936
  PAW double counting   =     43203.11830045   -43302.66547507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.10593214
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28412162 eV

  energy without entropy =     -946.28412162  energy(sigma->0) =     -946.28412162


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




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


    POTLOK:  cpu time      0.7320: real time      0.7381
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time    146.8539: real time    148.5221
 BZINTS: Fermi energy:   -4.772367;  480.000000 electrons
         Band energy:-0.598123E+04;  BLOECHL correction:   -0.002213
       DOS:  cpu time      0.0568: real time      0.0571
    CHARGE:  cpu time      5.9349: real time      5.9951
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time    153.6158: real time    155.3510

 eigenvalue-minimisations  :  9712
 total energy-change (2. order) : 0.1245897E-02  (-0.2874253E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0305062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.177268      1.512881     -3.833402 electrons x Angstroem
 Tr[quadrupol]     -8484.846029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440005 eV
 added-field ion interaction         75.741840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31283E-01    rms(broyden)= 0.31283E-01
  rms(prec ) = 0.32028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3905
  1.0809  1.0809  0.4850  0.4850  0.1180  0.0663  0.0769  0.0769  0.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.79678756
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.42995926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.69734232
  PAW double counting   =     43202.51128126   -43302.05716536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.23205353
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28287572 eV

  energy without entropy =     -946.28287572  energy(sigma->0) =     -946.28287572


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




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


    POTLOK:  cpu time      0.7374: real time      0.7429
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time    136.7063: real time    138.1422
 BZINTS: Fermi energy:   -4.772484;  480.000000 electrons
         Band energy:-0.598133E+04;  BLOECHL correction:   -0.001945
       DOS:  cpu time      0.0546: real time      0.0549
    CHARGE:  cpu time      5.9150: real time      5.9678
    MIXING:  cpu time      0.0436: real time      0.0442
    --------------------------------------------
      LOOP:  cpu time    143.4693: real time    144.9646

 eigenvalue-minimisations  :  8792
 total energy-change (2. order) :-0.3668368E-03  (-0.5246071E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0304770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.177263      1.512877     -3.833393 electrons x Angstroem
 Tr[quadrupol]     -8484.846182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440003 eV
 added-field ion interaction         75.741658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64381E-01    rms(broyden)= 0.64381E-01
  rms(prec ) = 0.66130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3936
  1.1753  1.1753  0.5036  0.5036  0.2366  0.1182  0.0663  0.0832  0.0461  0.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.79660801
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.32747297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.69218907
  PAW double counting   =     43202.09494603   -43301.64003082
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.33037318
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28324256 eV

  energy without entropy =     -946.28324256  energy(sigma->0) =     -946.28324256


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




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


    POTLOK:  cpu time      0.7379: real time      0.7432
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    133.7435: real time    135.2124
 BZINTS: Fermi energy:   -4.774327;  480.000000 electrons
         Band energy:-0.598163E+04;  BLOECHL correction:   -0.002241
       DOS:  cpu time      0.0570: real time      0.0574
    CHARGE:  cpu time      5.8982: real time      5.9598
    MIXING:  cpu time      0.0360: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time    140.4783: real time    142.0147

 eigenvalue-minimisations  :  8504
 total energy-change (2. order) : 0.9930471E-03  (-0.2268137E-03)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0328534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.177164      1.512808     -3.833218 electrons x Angstroem
 Tr[quadrupol]     -8484.844914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.439963 eV
 added-field ion interaction         75.738207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25070E-01    rms(broyden)= 0.25070E-01
  rms(prec ) = 0.25792E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3947
  1.2060  1.2060  0.4882  0.4882  0.3075  0.3075  0.1181  0.0663  0.0803  0.0466
  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.79319667
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.00580560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.67691760
  PAW double counting   =     43200.83474745   -43300.37750754
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.63468940
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28224951 eV

  energy without entropy =     -946.28224951  energy(sigma->0) =     -946.28224951


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




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


    POTLOK:  cpu time      0.7345: real time      0.7403
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time    130.4734: real time    131.8688
 BZINTS: Fermi energy:   -4.775044;  480.000000 electrons
         Band energy:-0.598174E+04;  BLOECHL correction:   -0.002199
       DOS:  cpu time      0.0552: real time      0.0556
    CHARGE:  cpu time      5.9164: real time      5.9696
    MIXING:  cpu time      0.0377: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time    137.2252: real time    138.6808

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) : 0.1527548E-03  (-0.1886249E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0331597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.177258      1.512874     -3.833385 electrons x Angstroem
 Tr[quadrupol]     -8484.851675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440001 eV
 added-field ion interaction         75.741495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23896E-01    rms(broyden)= 0.23896E-01
  rms(prec ) = 0.24631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4148
  1.2576  1.2576  0.5722  0.5722  0.3746  0.3746  0.2293  0.1181  0.0663  0.0811
  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.79644682
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.89429751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.66844618
  PAW double counting   =     43200.03612749   -43299.57775775
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.74195329
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28209676 eV

  energy without entropy =     -946.28209676  energy(sigma->0) =     -946.28209676


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




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


    POTLOK:  cpu time      0.7321: real time      0.7378
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time    132.8961: real time    134.3768
 BZINTS: Fermi energy:   -4.776035;  480.000000 electrons
         Band energy:-0.598191E+04;  BLOECHL correction:   -0.002188
       DOS:  cpu time      0.0535: real time      0.0539
    CHARGE:  cpu time      5.9438: real time      5.9971
    MIXING:  cpu time      0.0391: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time    139.6727: real time    141.2130

 eigenvalue-minimisations  :  8384
 total energy-change (2. order) : 0.1969408E-03  (-0.9846550E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0336261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.177405      1.512975     -3.833643 electrons x Angstroem
 Tr[quadrupol]     -8484.860682

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440060 eV
 added-field ion interaction         75.746589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18314E-01    rms(broyden)= 0.18314E-01
  rms(prec ) = 0.18893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5014
  1.5875  1.5875  0.7719  0.7719  0.4656  0.4656  0.2645  0.2645  0.1181  0.0663
  0.0809  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.80148146
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.71860888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.65655977
  PAW double counting   =     43198.88456967   -43298.42470415
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.91208898
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28189982 eV

  energy without entropy =     -946.28189982  energy(sigma->0) =     -946.28189982


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




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


    POTLOK:  cpu time      0.7321: real time      0.7377
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    142.8945: real time    144.4290
 BZINTS: Fermi energy:   -4.778557;  480.000000 electrons
         Band energy:-0.598228E+04;  BLOECHL correction:   -0.002153
       DOS:  cpu time      0.0510: real time      0.0513
    CHARGE:  cpu time      5.9387: real time      5.9917
    MIXING:  cpu time      0.0399: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time    149.6617: real time    151.2554

 eigenvalue-minimisations  :  9312
 total energy-change (2. order) : 0.2148530E-03  (-0.9209081E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0347148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.177566      1.513087     -3.833925 electrons x Angstroem
 Tr[quadrupol]     -8484.877610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440125 eV
 added-field ion interaction         75.752180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29286E-01    rms(broyden)= 0.29286E-01
  rms(prec ) = 0.30353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  1.9454  1.9454  0.8318  0.8318  0.5277  0.5277  0.3630  0.3630  0.2086  0.1181
  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.80700713
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.32886295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.63172255
  PAW double counting   =     43196.56674559   -43296.10466476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.28452382
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28168497 eV

  energy without entropy =     -946.28168497  energy(sigma->0) =     -946.28168497


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




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


    POTLOK:  cpu time      0.7339: real time      0.7462
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time    147.3487: real time    149.1743
 BZINTS: Fermi energy:   -4.780168;  480.000000 electrons
         Band energy:-0.598260E+04;  BLOECHL correction:   -0.002274
       DOS:  cpu time      0.0557: real time      0.0560
    CHARGE:  cpu time      5.9344: real time      5.9888
    MIXING:  cpu time      0.0387: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time    154.1161: real time    156.0092

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) :-0.2411869E-04  (-0.6330566E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.177918      1.513332     -3.834547 electrons x Angstroem
 Tr[quadrupol]     -8484.895574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440267 eV
 added-field ion interaction         75.764451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30996E-01    rms(broyden)= 0.30996E-01
  rms(prec ) = 0.31830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5944
  1.9366  1.9366  1.0288  1.0288  0.6046  0.6046  0.4674  0.4674  0.2791  0.2223
  0.1181  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.81913605
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.00697296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.61065094
  PAW double counting   =     43194.79952543   -43294.33509815
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.59984169
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28170908 eV

  energy without entropy =     -946.28170908  energy(sigma->0) =     -946.28170908


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




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


    POTLOK:  cpu time      0.7352: real time      0.7406
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time    134.0639: real time    135.5215
 BZINTS: Fermi energy:   -4.778825;  480.000000 electrons
         Band energy:-0.598229E+04;  BLOECHL correction:   -0.002308
       DOS:  cpu time      0.0545: real time      0.0548
    CHARGE:  cpu time      5.9253: real time      5.9785
    MIXING:  cpu time      0.0438: real time      0.0441
    --------------------------------------------
      LOOP:  cpu time    140.8269: real time    142.3439

 eigenvalue-minimisations  :  8528
 total energy-change (2. order) :-0.3242814E-03  (-0.8513176E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0318631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.179062      1.514127     -3.836559 electrons x Angstroem
 Tr[quadrupol]     -8484.934698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440730 eV
 added-field ion interaction         75.804223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24363E-01    rms(broyden)= 0.24363E-01
  rms(prec ) = 0.25272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  2.3260  2.3260  0.9143  0.9143  0.5904  0.5904  0.4389  0.4389  0.3769  0.2527
  0.2283  0.1181  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.85844597
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.35848464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.61291689
  PAW double counting   =     43194.84559827   -43294.38087982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.29052134
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28203337 eV

  energy without entropy =     -946.28203337  energy(sigma->0) =     -946.28203337


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




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


    POTLOK:  cpu time      0.7310: real time      0.7360
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time    129.2052: real time    130.6502
 BZINTS: Fermi energy:   -4.781082;  480.000000 electrons
         Band energy:-0.598268E+04;  BLOECHL correction:   -0.002313
       DOS:  cpu time      0.0546: real time      0.0549
    CHARGE:  cpu time      5.9170: real time      5.9710
    MIXING:  cpu time      0.0396: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time    135.9537: real time    137.4584

 eigenvalue-minimisations  :  8024
 total energy-change (2. order) : 0.2792301E-03  (-0.7564590E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0341013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.178486      1.513727     -3.835547 electrons x Angstroem
 Tr[quadrupol]     -8484.921883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440497 eV
 added-field ion interaction         75.784214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18029E-01    rms(broyden)= 0.18029E-01
  rms(prec ) = 0.18516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5985
  2.3392  2.3392  0.9502  0.9502  0.5978  0.5978  0.5093  0.5093  0.2774  0.2693
  0.2693  0.2274  0.1181  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.83866939
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539876.93501163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.59932151
  PAW double counting   =     43193.78926814   -43293.32358657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.68130628
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28175414 eV

  energy without entropy =     -946.28175414  energy(sigma->0) =     -946.28175414


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




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


    POTLOK:  cpu time      0.7360: real time      0.7417
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time    130.8375: real time    132.2321
 BZINTS: Fermi energy:   -4.781217;  480.000000 electrons
         Band energy:-0.598267E+04;  BLOECHL correction:   -0.002339
       DOS:  cpu time      0.0566: real time      0.0570
    CHARGE:  cpu time      5.9295: real time      5.9900
    MIXING:  cpu time      0.0430: real time      0.0433
    --------------------------------------------
      LOOP:  cpu time    137.6070: real time    139.0686

 eigenvalue-minimisations  :  8304
 total energy-change (2. order) :-0.3391202E-04  (-0.4599475E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0342175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.178658      1.513846     -3.835850 electrons x Angstroem
 Tr[quadrupol]     -8484.931529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440567 eV
 added-field ion interaction         75.790196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13624E-01    rms(broyden)= 0.13624E-01
  rms(prec ) = 0.14041E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6576
  2.6408  2.6408  1.0451  1.0451  0.7088  0.7088  0.5322  0.5322  0.5274  0.3222
  0.3222  0.2359  0.2359  0.1181  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.84458174
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539876.94669882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.59743672
  PAW double counting   =     43193.68197881   -43293.21626014
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.67371766
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28178805 eV

  energy without entropy =     -946.28178805  energy(sigma->0) =     -946.28178805


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




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


    POTLOK:  cpu time      0.7340: real time      0.7393
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time    131.3590: real time    133.0438
 BZINTS: Fermi energy:   -4.782277;  480.000000 electrons
         Band energy:-0.598273E+04;  BLOECHL correction:   -0.002351
       DOS:  cpu time      0.0478: real time      0.0481
    CHARGE:  cpu time      5.9348: real time      5.9888
    MIXING:  cpu time      0.0412: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time    138.1360: real time    139.8813

 eigenvalue-minimisations  :  8256
 total energy-change (2. order) :-0.7646612E-04  (-0.2819458E-04)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0355019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.178852      1.513981     -3.836191 electrons x Angstroem
 Tr[quadrupol]     -8484.952108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440645 eV
 added-field ion interaction         75.796945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19773E-01    rms(broyden)= 0.19773E-01
  rms(prec ) = 0.20492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  2.5110  2.5110  1.0437  1.0437  0.7440  0.7440  0.5628  0.5628  0.4907  0.4907
  0.2953  0.2953  0.2375  0.2375  0.1181  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.85125220
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539876.89022474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58976166
  PAW double counting   =     43193.23700714   -43292.77106178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.72949029
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28186451 eV

  energy without entropy =     -946.28186451  energy(sigma->0) =     -946.28186451


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




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


    POTLOK:  cpu time      0.7310: real time      0.7369
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time    130.8353: real time    132.2889
 BZINTS: Fermi energy:   -4.781786;  480.000000 electrons
         Band energy:-0.598266E+04;  BLOECHL correction:   -0.002365
       DOS:  cpu time      0.0560: real time      0.0564
    CHARGE:  cpu time      5.9061: real time      5.9647
    MIXING:  cpu time      0.0430: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time    137.5792: real time    139.0981

 eigenvalue-minimisations  :  8328
 total energy-change (2. order) :-0.1069484E-04  (-0.6423811E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0353974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.179019      1.514097     -3.836485 electrons x Angstroem
 Tr[quadrupol]     -8484.956646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440713 eV
 added-field ion interaction         75.802753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11008E-01    rms(broyden)= 0.11008E-01
  rms(prec ) = 0.11486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  2.6452  2.6452  1.2728  0.8760  0.8760  0.7486  0.6002  0.6002  0.4957  0.4957
  0.5111  0.3165  0.3165  0.2322  0.2322  0.1181  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.85699263
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539876.97129636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.59175033
  PAW double counting   =     43193.48329883   -43293.01749471
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.65601722
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28187521 eV

  energy without entropy =     -946.28187521  energy(sigma->0) =     -946.28187521


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




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


    POTLOK:  cpu time      0.7313: real time      0.7390
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time    113.8155: real time    115.0601
 BZINTS: Fermi energy:   -4.782029;  480.000000 electrons
         Band energy:-0.598265E+04;  BLOECHL correction:   -0.002364
       DOS:  cpu time      0.0562: real time      0.0566
    CHARGE:  cpu time      6.0221: real time      6.0757
    MIXING:  cpu time      0.0388: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time    120.6686: real time    121.9753

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) :-0.4419254E-04  (-0.7439620E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0354141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.179180      1.514209     -3.836768 electrons x Angstroem
 Tr[quadrupol]     -8484.967774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440778 eV
 added-field ion interaction         75.808335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14688E-01    rms(broyden)= 0.14688E-01
  rms(prec ) = 0.15255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  2.6194  2.6194  1.6130  0.8952  0.8952  0.6411  0.6411  0.6577  0.4782  0.4782
  0.4690  0.4690  0.2767  0.2767  0.2373  0.2373  0.1181  0.0663  0.0808  0.0466
  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.86250941
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539876.98504946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58921428
  PAW double counting   =     43193.45524531   -43292.98951876
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.64521149
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28191940 eV

  energy without entropy =     -946.28191940  energy(sigma->0) =     -946.28191940


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




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


    POTLOK:  cpu time      0.7349: real time      0.7406
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time    114.4881: real time    115.7443
 BZINTS: Fermi energy:   -4.781888;  480.000000 electrons
         Band energy:-0.598260E+04;  BLOECHL correction:   -0.002351
       DOS:  cpu time      0.0571: real time      0.0574
    CHARGE:  cpu time      5.9506: real time      6.0047
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time    121.2730: real time    122.5897

 eigenvalue-minimisations  :  6752
 total energy-change (2. order) :-0.2041692E-04  (-0.3448824E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0354964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.179353      1.514329     -3.837072 electrons x Angstroem
 Tr[quadrupol]     -8484.975202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440848 eV
 added-field ion interaction         75.814345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10722E-01    rms(broyden)= 0.10722E-01
  rms(prec ) = 0.11227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  2.7080  2.7080  1.8840  0.9461  0.9461  0.6889  0.6889  0.6543  0.6543  0.6142
  0.4851  0.4851  0.3094  0.3094  0.2790  0.2314  0.2314  0.1181  0.0663  0.0808
  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.86844982
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.03327499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58905380
  PAW double counting   =     43193.52698483   -43293.06121293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.60283164
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28193982 eV

  energy without entropy =     -946.28193982  energy(sigma->0) =     -946.28193982


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




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


    POTLOK:  cpu time      0.7294: real time      0.7349
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    109.0778: real time    110.2358
 BZINTS: Fermi energy:   -4.781765;  480.000000 electrons
         Band energy:-0.598253E+04;  BLOECHL correction:   -0.002337
       DOS:  cpu time      0.0569: real time      0.0573
    CHARGE:  cpu time      5.9593: real time      6.0138
    MIXING:  cpu time      0.0388: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time    115.8714: real time    117.0901

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) :-0.5782617E-04  (-0.7209239E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0351779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.179659      1.514542     -3.837611 electrons x Angstroem
 Tr[quadrupol]     -8484.990887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.440972 eV
 added-field ion interaction         75.825008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13618E-01    rms(broyden)= 0.13618E-01
  rms(prec ) = 0.14087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7285
  3.0225  3.0225  1.9272  1.0970  1.0970  0.6717  0.6717  0.6987  0.6987  0.7099
  0.4516  0.4516  0.4081  0.4081  0.3067  0.3067  0.2329  0.2329  0.1181  0.0663
  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.87898890
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.11224821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58772143
  PAW double counting   =     43193.57989825   -43293.11407626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.53317306
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28199764 eV

  energy without entropy =     -946.28199764  energy(sigma->0) =     -946.28199764


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




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


    POTLOK:  cpu time      0.7316: real time      0.7371
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time    127.1175: real time    128.5387
 BZINTS: Fermi energy:   -4.781710;  480.000000 electrons
         Band energy:-0.598244E+04;  BLOECHL correction:   -0.002368
       DOS:  cpu time      0.0561: real time      0.0565
    CHARGE:  cpu time      5.9603: real time      6.0132
    MIXING:  cpu time      0.0394: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time    133.9107: real time    135.3909

 eigenvalue-minimisations  :  7984
 total energy-change (2. order) :-0.9659503E-04  (-0.3758335E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0351644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.180177      1.514902     -3.838524 electrons x Angstroem
 Tr[quadrupol]     -8485.018835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441181 eV
 added-field ion interaction         75.843030 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67018E-02    rms(broyden)= 0.67018E-02
  rms(prec ) = 0.69444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7344
  2.9387  2.9387  2.3218  1.1059  1.1059  0.9262  0.6851  0.6851  0.6420  0.6420
  0.4947  0.4947  0.4460  0.4460  0.3121  0.3121  0.3247  0.2326  0.2326  0.1181
  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.89680076
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.21631686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58398968
  PAW double counting   =     43193.55824932   -43293.09235481
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.44335363
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28209424 eV

  energy without entropy =     -946.28209424  energy(sigma->0) =     -946.28209424


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




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


    POTLOK:  cpu time      0.7317: real time      0.7370
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time    123.4382: real time    124.7531
 BZINTS: Fermi energy:   -4.781646;  480.000000 electrons
         Band energy:-0.598235E+04;  BLOECHL correction:   -0.002336
       DOS:  cpu time      0.0544: real time      0.0548
    CHARGE:  cpu time      5.9577: real time      6.0146
    MIXING:  cpu time      0.0397: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time    130.2285: real time    131.6062

 eigenvalue-minimisations  :  7616
 total energy-change (2. order) :-0.3850937E-04  (-0.1630986E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0346163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.180469      1.515104     -3.839037 electrons x Angstroem
 Tr[quadrupol]     -8485.035918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441299 eV
 added-field ion interaction         75.853176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12639E-01    rms(broyden)= 0.12639E-01
  rms(prec ) = 0.12980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  2.9620  2.9620  2.5292  1.1819  1.1819  0.7001  0.7001  0.7748  0.6623  0.6623
  0.4519  0.4519  0.4361  0.4361  0.4322  0.3096  0.3096  0.1181  0.0663  0.2328
  0.2328  0.2247  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.90682936
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.31547380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58257646
  PAW double counting   =     43193.53858853   -43293.07261930
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.35292530
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28213275 eV

  energy without entropy =     -946.28213275  energy(sigma->0) =     -946.28213275


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




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


    POTLOK:  cpu time      0.7317: real time      0.7369
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    107.7075: real time    108.8747
 BZINTS: Fermi energy:   -4.781478;  480.000000 electrons
         Band energy:-0.598229E+04;  BLOECHL correction:   -0.002335
       DOS:  cpu time      0.0551: real time      0.0559
    CHARGE:  cpu time      5.9361: real time      5.9903
    MIXING:  cpu time      0.0397: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time    114.4809: real time    115.7089

 eigenvalue-minimisations  :  6272
 total energy-change (2. order) :-0.3157416E-04  (-0.1800843E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0345581 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.180649      1.515230     -3.839355 electrons x Angstroem
 Tr[quadrupol]     -8485.045645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441372 eV
 added-field ion interaction         75.859458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12522E-01    rms(broyden)= 0.12522E-01
  rms(prec ) = 0.12850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  3.1283  3.1283  1.8646  1.8646  0.9919  0.9919  0.8344  0.8344  0.6255  0.6255
  0.6347  0.6347  0.4946  0.4946  0.4258  0.4258  0.3137  0.3137  0.2994  0.2325
  0.2325  0.1181  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.91303823
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.38430509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58274623
  PAW double counting   =     43193.58757871   -43293.12161062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.29050309
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28216432 eV

  energy without entropy =     -946.28216432  energy(sigma->0) =     -946.28216432


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




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


    POTLOK:  cpu time      0.7272: real time      0.7323
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time    113.0769: real time    114.3434
 BZINTS: Fermi energy:   -4.781561;  480.000000 electrons
         Band energy:-0.598223E+04;  BLOECHL correction:   -0.002344
       DOS:  cpu time      0.0570: real time      0.0574
    CHARGE:  cpu time      5.9474: real time      6.0002
    MIXING:  cpu time      0.0409: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time    119.8548: real time    121.1798

 eigenvalue-minimisations  :  6648
 total energy-change (2. order) :-0.3626046E-04  (-0.2909824E-05)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0346832 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.180891      1.515398     -3.839780 electrons x Angstroem
 Tr[quadrupol]     -8485.062219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441470 eV
 added-field ion interaction         75.867859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10613E-01    rms(broyden)= 0.10613E-01
  rms(prec ) = 0.10890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  3.7929  2.6503  2.1029  2.1029  1.0828  1.0828  0.8254  0.8254  0.6326  0.6326
  0.5671  0.5671  0.5258  0.5258  0.4250  0.4250  0.3134  0.3134  0.1181  0.0663
  0.2953  0.0808  0.2324  0.2324  0.2425  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.92134097
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.44727442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58052501
  PAW double counting   =     43193.40507844   -43292.93885113
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.23391075
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28220058 eV

  energy without entropy =     -946.28220058  energy(sigma->0) =     -946.28220058


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




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


    POTLOK:  cpu time      0.7257: real time      0.7311
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    111.4360: real time    112.6497
 BZINTS: Fermi energy:   -4.781450;  480.000000 electrons
         Band energy:-0.598215E+04;  BLOECHL correction:   -0.002335
       DOS:  cpu time      0.0568: real time      0.0571
    CHARGE:  cpu time      5.9284: real time      5.9807
    MIXING:  cpu time      0.0407: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time    118.1949: real time    119.4673

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) :-0.2449204E-04  (-0.4661330E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0348537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.181103      1.515545     -3.840153 electrons x Angstroem
 Tr[quadrupol]     -8485.075650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441556 eV
 added-field ion interaction         75.875231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51774E-02    rms(broyden)= 0.51774E-02
  rms(prec ) = 0.53068E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  3.7206  3.7206  2.1061  2.1061  0.9867  0.9867  0.8452  0.8452  0.8377  0.6353
  0.6353  0.5894  0.5894  0.5509  0.5509  0.4228  0.4228  0.3125  0.3125  0.3429
  0.3010  0.1181  0.2325  0.2325  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.92862749
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.53550583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.58007081
  PAW double counting   =     43193.38330513   -43292.91697825
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.15263571
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28222507 eV

  energy without entropy =     -946.28222507  energy(sigma->0) =     -946.28222507


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




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


    POTLOK:  cpu time      0.7317: real time      0.7376
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    106.6441: real time    107.8476
 BZINTS: Fermi energy:   -4.781477;  480.000000 electrons
         Band energy:-0.598210E+04;  BLOECHL correction:   -0.002344
       DOS:  cpu time      0.0556: real time      0.0559
    CHARGE:  cpu time      5.9325: real time      5.9848
    MIXING:  cpu time      0.0542: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time    113.4235: real time    114.6863

 eigenvalue-minimisations  :  6128
 total energy-change (2. order) :-0.1838151E-04  (-0.3690475E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0345761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.181207      1.515618     -3.840337 electrons x Angstroem
 Tr[quadrupol]     -8485.085297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441598 eV
 added-field ion interaction         75.878869 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10276E-01    rms(broyden)= 0.10276E-01
  rms(prec ) = 0.10540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8327
  4.8049  3.5070  2.2746  2.2746  1.0164  1.0164  0.8323  0.7860  0.7860  0.6136
  0.6136  0.6424  0.6424  0.5308  0.4303  0.4303  0.4697  0.4697  0.0663  0.1181
  0.3128  0.3128  0.3062  0.2324  0.2324  0.2713  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.93222292
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.59467095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57948594
  PAW double counting   =     43193.36162581   -43292.89530918
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.09648928
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28224346 eV

  energy without entropy =     -946.28224346  energy(sigma->0) =     -946.28224346


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




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


    POTLOK:  cpu time      0.7344: real time      0.7403
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time    105.5428: real time    106.7473
 BZINTS: Fermi energy:   -4.781450;  480.000000 electrons
         Band energy:-0.598203E+04;  BLOECHL correction:   -0.002343
       DOS:  cpu time      0.0569: real time      0.0573
    CHARGE:  cpu time      5.9500: real time      6.0023
    MIXING:  cpu time      0.0551: real time      0.0556
    --------------------------------------------
      LOOP:  cpu time    112.3447: real time    113.6084

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) :-0.1587521E-04  (-0.4122874E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0345059 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.181348      1.515715     -3.840585 electrons x Angstroem
 Tr[quadrupol]     -8485.095939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441655 eV
 added-field ion interaction         75.883752 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11072E-01    rms(broyden)= 0.11072E-01
  rms(prec ) = 0.11352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8898
  5.5453  3.8855  2.2957  2.2957  1.5384  1.0670  1.0670  0.7559  0.7559  0.6228
  0.6228  0.7051  0.5949  0.5949  0.5223  0.5223  0.4218  0.4218  0.0663  0.1181
  0.3663  0.3663  0.3122  0.3122  0.2325  0.2325  0.2980  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.93704919
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.66165361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57904635
  PAW double counting   =     43193.33467200   -43292.86833586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.03392870
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28225933 eV

  energy without entropy =     -946.28225933  energy(sigma->0) =     -946.28225933


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




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


    POTLOK:  cpu time      0.7263: real time      0.7328
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time    104.7834: real time    105.9454
 BZINTS: Fermi energy:   -4.781276;  480.000000 electrons
         Band energy:-0.598191E+04;  BLOECHL correction:   -0.002343
       DOS:  cpu time      0.0564: real time      0.0567
    CHARGE:  cpu time      5.9319: real time      5.9908
    MIXING:  cpu time      0.0556: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time    111.5613: real time    112.7895

 eigenvalue-minimisations  :  5976
 total energy-change (2. order) :-0.2811896E-04  (-0.9644178E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0345124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.181601      1.515891     -3.841031 electrons x Angstroem
 Tr[quadrupol]     -8485.113518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441758 eV
 added-field ion interaction         75.892569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97406E-02    rms(broyden)= 0.97406E-02
  rms(prec ) = 0.99935E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8916
  6.2063  3.5394  2.3058  2.3058  1.6504  1.0569  1.0569  0.7547  0.7547  0.7654
  0.6134  0.6134  0.6239  0.6239  0.5555  0.4970  0.4970  0.4245  0.4245  0.3196
  0.3196  0.3143  0.3143  0.2969  0.1181  0.2325  0.2325  0.0663  0.0808  0.0466
  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.94576382
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.79062328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57890347
  PAW double counting   =     43193.34519551   -43292.87886218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.91355608
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28228745 eV

  energy without entropy =     -946.28228745  energy(sigma->0) =     -946.28228745


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




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


    POTLOK:  cpu time      0.7282: real time      0.7348
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time    109.4523: real time    110.6872
 BZINTS: Fermi energy:   -4.781198;  480.000000 electrons
         Band energy:-0.598186E+04;  BLOECHL correction:   -0.002340
       DOS:  cpu time      0.0568: real time      0.0572
    CHARGE:  cpu time      5.9369: real time      5.9973
    MIXING:  cpu time      0.0555: real time      0.0560
    --------------------------------------------
      LOOP:  cpu time    116.2347: real time    117.5376

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) :-0.1601723E-04  (-0.5174092E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0345871 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.181725      1.515977     -3.841249 electrons x Angstroem
 Tr[quadrupol]     -8485.121755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441808 eV
 added-field ion interaction         75.896873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79710E-02    rms(broyden)= 0.79710E-02
  rms(prec ) = 0.81857E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9582
  7.4403  3.7936  2.3952  2.3952  1.9029  1.0900  1.0900  0.7978  0.7978  0.8055
  0.7276  0.7276  0.6143  0.6143  0.6148  0.6148  0.5054  0.5054  0.4216  0.4216
  0.3288  0.3288  0.3132  0.3132  0.2971  0.1181  0.2325  0.2325  0.0663  0.0808
  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.95001790
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.85058640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57874265
  PAW double counting   =     43193.32442320   -43292.85802522
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.85776691
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28230347 eV

  energy without entropy =     -946.28230347  energy(sigma->0) =     -946.28230347


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




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


    POTLOK:  cpu time      0.7284: real time      0.7337
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time    103.0931: real time    104.1962
 BZINTS: Fermi energy:   -4.781184;  480.000000 electrons
         Band energy:-0.598179E+04;  BLOECHL correction:   -0.002342
       DOS:  cpu time      0.0557: real time      0.0561
    CHARGE:  cpu time      5.9325: real time      5.9849
    MIXING:  cpu time      0.0575: real time      0.0580
    --------------------------------------------
      LOOP:  cpu time    109.8715: real time    111.0330

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) :-0.1374295E-04  (-0.9149824E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0346779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.181845      1.516061     -3.841460 electrons x Angstroem
 Tr[quadrupol]     -8485.131327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441856 eV
 added-field ion interaction         75.901051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61925E-02    rms(broyden)= 0.61925E-02
  rms(prec ) = 0.63598E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9940
  7.5815  4.5238  2.4774  2.4774  1.8743  1.1882  1.1882  0.9093  0.9093  0.8052
  0.8052  0.6215  0.6215  0.6418  0.6418  0.6463  0.6463  0.5086  0.5086  0.4226
  0.4226  0.0663  0.1181  0.3256  0.3256  0.3135  0.3135  0.2325  0.2325  0.2972
  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.95414735
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539877.91772642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57839881
  PAW double counting   =     43193.30497153   -43292.83853746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.79446231
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28231721 eV

  energy without entropy =     -946.28231721  energy(sigma->0) =     -946.28231721


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




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


    POTLOK:  cpu time      0.7226: real time      0.7290
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time    101.8360: real time    102.9942
 BZINTS: Fermi energy:   -4.781146;  480.000000 electrons
         Band energy:-0.598168E+04;  BLOECHL correction:   -0.002348
       DOS:  cpu time      0.0561: real time      0.0565
    CHARGE:  cpu time      5.9405: real time      5.9925
    MIXING:  cpu time      0.0585: real time      0.0590
    --------------------------------------------
      LOOP:  cpu time    108.6270: real time    109.8445

 eigenvalue-minimisations  :  5720
 total energy-change (2. order) :-0.3421644E-04  (-0.6559823E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.182056      1.516207     -3.841832 electrons x Angstroem
 Tr[quadrupol]     -8485.147323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.441942 eV
 added-field ion interaction         75.908392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98927E-02    rms(broyden)= 0.98927E-02
  rms(prec ) = 0.10150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0504
  8.9071  4.7848  2.4929  2.4929  2.2720  1.2561  1.2561  0.8728  0.8728  0.8336
  0.8336  0.7654  0.7654  0.6197  0.6197  0.6178  0.6178  0.5766  0.5158  0.5158
  0.4227  0.4227  0.0663  0.1181  0.3257  0.3257  0.3135  0.3135  0.2325  0.2325
  0.2972  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.96140258
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.03655977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57799464
  PAW double counting   =     43193.30864943   -43292.84222449
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.68250512
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28235143 eV

  energy without entropy =     -946.28235143  energy(sigma->0) =     -946.28235143


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




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


    POTLOK:  cpu time      0.7294: real time      0.7343
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time    102.6662: real time    103.7711
 BZINTS: Fermi energy:   -4.781059;  480.000000 electrons
         Band energy:-0.598160E+04;  BLOECHL correction:   -0.002353
       DOS:  cpu time      0.0559: real time      0.0562
    CHARGE:  cpu time      5.9512: real time      6.0111
    MIXING:  cpu time      0.0604: real time      0.0609
    --------------------------------------------
      LOOP:  cpu time    109.4672: real time    110.6379

 eigenvalue-minimisations  :  5832
 total energy-change (2. order) :-0.3237242E-04  (-0.2228857E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.182254      1.516345     -3.842179 electrons x Angstroem
 Tr[quadrupol]     -8485.159643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442022 eV
 added-field ion interaction         75.915265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88791E-02    rms(broyden)= 0.88791E-02
  rms(prec ) = 0.91176E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0900
 10.2095  5.0048  2.4988  2.4988  2.3193  1.2701  1.2701  0.8345  0.8345  0.8967
  0.8967  0.8247  0.8247  0.6205  0.6205  0.6098  0.6098  0.6281  0.6281  0.5125
  0.5125  0.4229  0.4229  0.0663  0.1181  0.3260  0.3260  0.3135  0.3135  0.2325
  0.2325  0.2972  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.96819505
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.12693001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57773189
  PAW double counting   =     43193.31214517   -43292.84573872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.59867848
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28238380 eV

  energy without entropy =     -946.28238380  energy(sigma->0) =     -946.28238380


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




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


    POTLOK:  cpu time      0.7243: real time      0.7295
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    100.2988: real time    101.3643
 BZINTS: Fermi energy:   -4.780984;  480.000000 electrons
         Band energy:-0.598152E+04;  BLOECHL correction:   -0.002353
       DOS:  cpu time      0.0549: real time      0.0552
    CHARGE:  cpu time      5.9574: real time      6.0120
    MIXING:  cpu time      0.0627: real time      0.0632
    --------------------------------------------
      LOOP:  cpu time    107.1040: real time    108.2301

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) :-0.2901093E-04  (-0.1753528E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0346521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.182436      1.516471     -3.842500 electrons x Angstroem
 Tr[quadrupol]     -8485.170062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442096 eV
 added-field ion interaction         75.921604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40062E-02    rms(broyden)= 0.40062E-02
  rms(prec ) = 0.41374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0947
 10.7607  5.0972  2.5387  2.5387  2.1476  1.2961  1.2961  0.9934  0.9934  0.8288
  0.8288  0.8114  0.8114  0.6199  0.6199  0.6825  0.5739  0.5739  0.5759  0.5759
  0.5090  0.5090  0.4230  0.4230  0.3261  0.3261  0.3135  0.3135  0.2972  0.1181
  0.2325  0.2325  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.97446083
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.20733406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57761160
  PAW double counting   =     43193.30919076   -43292.84277682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.52445641
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28241281 eV

  energy without entropy =     -946.28241281  energy(sigma->0) =     -946.28241281


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




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


    POTLOK:  cpu time      0.7282: real time      0.7333
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time    102.7775: real time    103.9137
 BZINTS: Fermi energy:   -4.780961;  480.000000 electrons
         Band energy:-0.598146E+04;  BLOECHL correction:   -0.002353
       DOS:  cpu time      0.0574: real time      0.0577
    CHARGE:  cpu time      5.9682: real time      6.0201
    MIXING:  cpu time      0.0503: real time      0.0507
    --------------------------------------------
      LOOP:  cpu time    109.5868: real time    110.7810

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) :-0.2598891E-04  (-0.7848354E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0337360 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.182606      1.516590     -3.842800 electrons x Angstroem
 Tr[quadrupol]     -8485.179806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442165 eV
 added-field ion interaction         75.927533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71078E-02    rms(broyden)= 0.71078E-02
  rms(prec ) = 0.71955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0871
 10.9218  5.2022  2.5613  2.5613  2.0787  1.3742  1.3742  1.0322  1.0322  0.8228
  0.8228  0.7884  0.7884  0.6209  0.6209  0.6643  0.6643  0.6241  0.6241  0.6168
  0.5100  0.5100  0.4229  0.4229  0.3259  0.3259  0.3135  0.3135  0.2972  0.1181
  0.2325  0.2325  0.0663  0.0808  0.0466  0.0271  0.1819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.98032047
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.28091073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57737367
  PAW double counting   =     43193.30675862   -43292.84038152
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.45649061
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28243880 eV

  energy without entropy =     -946.28243880  energy(sigma->0) =     -946.28243880


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




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


    POTLOK:  cpu time      0.7287: real time      0.7343
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    100.0402: real time    101.0723
 BZINTS: Fermi energy:   -4.780858;  480.000000 electrons
         Band energy:-0.598140E+04;  BLOECHL correction:   -0.002355
       DOS:  cpu time      0.0572: real time      0.0575
    CHARGE:  cpu time      5.9533: real time      6.0057
    MIXING:  cpu time      0.0629: real time      0.0634
    --------------------------------------------
      LOOP:  cpu time    106.8509: real time    107.9418

 eigenvalue-minimisations  :  5600
 total energy-change (2. order) :-0.2199388E-04  (-0.1053942E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.182761      1.516697     -3.843072 electrons x Angstroem
 Tr[quadrupol]     -8485.187555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442227 eV
 added-field ion interaction         75.932902 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76579E-02    rms(broyden)= 0.76579E-02
  rms(prec ) = 0.78800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1421
 11.8986  5.6955  2.6552  2.6552  2.0089  2.0089  1.4824  1.0864  1.0864  0.8574
  0.8574  0.7842  0.7842  0.6201  0.6201  0.7399  0.7399  0.6155  0.6155  0.5221
  0.5221  0.4230  0.4230  0.4681  0.4248  0.4248  0.1181  0.3255  0.3255  0.3136
  0.3136  0.2325  0.2325  0.2971  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.98562712
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.33827734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57745036
  PAW double counting   =     43193.30452449   -43292.83809125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.40458548
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28246079 eV

  energy without entropy =     -946.28246079  energy(sigma->0) =     -946.28246079


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




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


    POTLOK:  cpu time      0.7306: real time      0.7366
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     99.4246: real time    100.5511
 BZINTS: Fermi energy:   -4.780819;  480.000000 electrons
         Band energy:-0.598138E+04;  BLOECHL correction:   -0.002356
       DOS:  cpu time      0.0549: real time      0.0552
    CHARGE:  cpu time      5.9432: real time      6.0047
    MIXING:  cpu time      0.0642: real time      0.0650
    --------------------------------------------
      LOOP:  cpu time    106.2228: real time    107.4179

 eigenvalue-minimisations  :  5600
 total energy-change (2. order) :-0.2087001E-04  (-0.1639814E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0345773 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.182899      1.516793     -3.843315 electrons x Angstroem
 Tr[quadrupol]     -8485.192262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442283 eV
 added-field ion interaction         75.937706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49690E-02    rms(broyden)= 0.49689E-02
  rms(prec ) = 0.51321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2175
 14.1756  6.0593  2.5793  2.5793  2.4220  2.4220  1.1884  1.1884  0.8596  0.8596
  0.9684  0.9684  0.8004  0.8004  0.7901  0.7901  0.6200  0.6200  0.5892  0.5892
  0.5244  0.5244  0.4230  0.4230  0.4948  0.4216  0.4216  0.1181  0.3255  0.3255
  0.3136  0.3136  0.2325  0.2325  0.2971  0.0663  0.0808  0.0466  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.99037549
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.37228077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57743319
  PAW double counting   =     43193.29415384   -43292.82773573
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.37531898
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28248166 eV

  energy without entropy =     -946.28248166  energy(sigma->0) =     -946.28248166


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




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


    POTLOK:  cpu time      0.7262: real time      0.7314
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time     99.4847: real time    100.6119
 BZINTS: Fermi energy:   -4.780765;  480.000000 electrons
         Band energy:-0.598133E+04;  BLOECHL correction:   -0.002355
       DOS:  cpu time      0.0558: real time      0.0562
    CHARGE:  cpu time      5.9553: real time      6.0093
    MIXING:  cpu time      0.0653: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time    106.3006: real time    107.4885

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) :-0.2317771E-04  (-0.1138649E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344946 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.183095      1.516929     -3.843660 electrons x Angstroem
 Tr[quadrupol]     -8485.200077

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442363 eV
 added-field ion interaction         75.944524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69734E-02    rms(broyden)= 0.69734E-02
  rms(prec ) = 0.71807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2076
 14.4748  6.1782  2.5776  2.5776  2.4209  2.4209  1.1228  1.1228  1.0465  1.0465
  0.8514  0.8514  0.7901  0.7901  0.6202  0.6202  0.7626  0.7626  0.6229  0.6229
  0.6111  0.5171  0.5171  0.4230  0.4230  0.0663  0.1181  0.0466  0.0808  0.0271
  0.4257  0.4257  0.2325  0.2325  0.3257  0.3257  0.3135  0.3135  0.2969  0.3004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       248.99711345
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.42673820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57733366
  PAW double counting   =     43193.28718474   -43292.82076646
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.32752333
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28250484 eV

  energy without entropy =     -946.28250484  energy(sigma->0) =     -946.28250484


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




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


    POTLOK:  cpu time      0.7402: real time      0.7459
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time    101.1748: real time    102.2193
 BZINTS: Fermi energy:   -4.780706;  480.000000 electrons
         Band energy:-0.598129E+04;  BLOECHL correction:   -0.002357
       DOS:  cpu time      0.0528: real time      0.0531
    CHARGE:  cpu time      5.9545: real time      6.0058
    MIXING:  cpu time      0.0659: real time      0.0664
    --------------------------------------------
      LOOP:  cpu time    107.9930: real time    109.0954

 eigenvalue-minimisations  :  5744
 total energy-change (2. order) :-0.2563326E-04  (-0.1106572E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.183289      1.517064     -3.844002 electrons x Angstroem
 Tr[quadrupol]     -8485.206643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442441 eV
 added-field ion interaction         75.951277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74697E-02    rms(broyden)= 0.74696E-02
  rms(prec ) = 0.76939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2356
 15.3098  6.3142  2.7901  2.7901  2.3878  2.3878  1.0943  1.0943  1.0730  1.0730
  0.8543  0.8543  0.9013  0.9013  0.7887  0.7887  0.8034  0.6201  0.6201  0.5941
  0.5941  0.5734  0.5225  0.5225  0.4230  0.4230  0.0663  0.1181  0.0808  0.0466
  0.0271  0.4300  0.4300  0.2325  0.2325  0.3256  0.3256  0.3136  0.3136  0.2971
  0.3191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.00378788
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.46987657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57724336
  PAW double counting   =     43193.28483272   -43292.81842701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.29098214
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28253047 eV

  energy without entropy =     -946.28253047  energy(sigma->0) =     -946.28253047


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




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


    POTLOK:  cpu time      0.7350: real time      0.7407
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     99.5053: real time    100.5691
 BZINTS: Fermi energy:   -4.780660;  480.000000 electrons
         Band energy:-0.598126E+04;  BLOECHL correction:   -0.002356
       DOS:  cpu time      0.0493: real time      0.0496
    CHARGE:  cpu time      5.9552: real time      6.0077
    MIXING:  cpu time      0.0672: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time    106.3185: real time    107.4414

 eigenvalue-minimisations  :  5556
 total energy-change (2. order) :-0.2370903E-04  (-0.8680086E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.183489      1.517203     -3.844354 electrons x Angstroem
 Tr[quadrupol]     -8485.212921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442522 eV
 added-field ion interaction         75.958226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75118E-02    rms(broyden)= 0.75118E-02
  rms(prec ) = 0.77395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2838
 16.5723  6.3817  3.4540  2.4518  2.4518  2.3147  1.8466  1.1827  1.1827  1.0110
  1.0110  0.8475  0.8475  0.7855  0.7855  0.8166  0.8166  0.6201  0.6201  0.7353
  0.6022  0.6022  0.5886  0.5191  0.5191  0.4230  0.4230  0.0663  0.1181  0.0808
  0.0466  0.0271  0.4055  0.4055  0.2325  0.2325  0.3256  0.3256  0.3136  0.3136
  0.2971  0.3173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.01065604
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.50816743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57717330
  PAW double counting   =     43193.27733755   -43292.81092204
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.25952290
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28255418 eV

  energy without entropy =     -946.28255418  energy(sigma->0) =     -946.28255418


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




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


    POTLOK:  cpu time      0.7373: real time      0.7427
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time    100.9676: real time    102.0844
 BZINTS: Fermi energy:   -4.780612;  480.000000 electrons
         Band energy:-0.598123E+04;  BLOECHL correction:   -0.002358
       DOS:  cpu time      0.0529: real time      0.0533
    CHARGE:  cpu time      5.9476: real time      6.0012
    MIXING:  cpu time      0.0711: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time    107.7809: real time    108.9577

 eigenvalue-minimisations  :  5640
 total energy-change (2. order) :-0.2548983E-04  (-0.8204363E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0343444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.183693      1.517345     -3.844714 electrons x Angstroem
 Tr[quadrupol]     -8485.219087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442605 eV
 added-field ion interaction         75.965334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82137E-02    rms(broyden)= 0.82137E-02
  rms(prec ) = 0.84611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3251
 17.9263  6.5356  3.8839  2.7500  2.4385  2.4385  1.4673  1.3382  1.3382  1.1047
  1.1047  0.8545  0.8545  0.8073  0.8073  0.7768  0.7768  0.6201  0.6201  0.6838
  0.6838  0.6008  0.6008  0.5944  0.5194  0.5194  0.4230  0.4230  0.0663  0.1181
  0.0466  0.0808  0.0271  0.3949  0.3949  0.2325  0.2325  0.3256  0.3256  0.3136
  0.3136  0.2971  0.3170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.01768085
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.54388871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57708517
  PAW double counting   =     43193.27243446   -43292.80602435
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.23075839
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28257967 eV

  energy without entropy =     -946.28257967  energy(sigma->0) =     -946.28257967


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




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


    POTLOK:  cpu time      0.7355: real time      0.7409
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     98.4867: real time     99.5455
 BZINTS: Fermi energy:   -4.780585;  480.000000 electrons
         Band energy:-0.598122E+04;  BLOECHL correction:   -0.002358
       DOS:  cpu time      0.0571: real time      0.0574
    CHARGE:  cpu time      5.9710: real time      6.0243
    MIXING:  cpu time      0.0707: real time      0.0712
    --------------------------------------------
      LOOP:  cpu time    105.3275: real time    106.4459

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) :-0.2360460E-04  (-0.6678060E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.183875      1.517471     -3.845035 electrons x Angstroem
 Tr[quadrupol]     -8485.223126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442679 eV
 added-field ion interaction         75.971679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65763E-02    rms(broyden)= 0.65763E-02
  rms(prec ) = 0.67940E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3766
 19.7433  6.6305  4.4981  2.6998  2.5022  2.5022  1.5738  1.2783  1.2783  1.2357
  1.2357  0.8550  0.8550  0.8762  0.8762  0.7808  0.7808  0.6201  0.6201  0.7436
  0.7436  0.6051  0.6051  0.5746  0.5203  0.5203  0.4230  0.4230  0.0663  0.1181
  0.0466  0.0808  0.0271  0.4814  0.3962  0.3962  0.2325  0.2325  0.3256  0.3256
  0.3136  0.3136  0.2971  0.3161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.02395265
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.56134879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57704585
  PAW double counting   =     43193.26379837   -43292.79738213
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.21956052
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28260328 eV

  energy without entropy =     -946.28260328  energy(sigma->0) =     -946.28260328


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




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


    POTLOK:  cpu time      0.7382: real time      0.7438
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     96.9710: real time     98.0130
 BZINTS: Fermi energy:   -4.780552;  480.000000 electrons
         Band energy:-0.598120E+04;  BLOECHL correction:   -0.002358
       DOS:  cpu time      0.0539: real time      0.0543
    CHARGE:  cpu time      7.0925: real time      7.1986
    MIXING:  cpu time      0.0685: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time    104.9295: real time    106.0843

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) :-0.2461695E-04  (-0.5382622E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0343128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.184090      1.517621     -3.845413 electrons x Angstroem
 Tr[quadrupol]     -8485.229325

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442766 eV
 added-field ion interaction         75.979163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82110E-02    rms(broyden)= 0.82110E-02
  rms(prec ) = 0.84639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1584
 10.3002  5.8676  4.0250  2.5113  2.5113  1.5221  1.2578  1.2578  1.1472  1.1472
  0.9197  0.9197  0.6781  0.6781  0.9250  0.9250  0.8824  0.8824  0.7651  0.7651
  0.3461  0.3461  0.6550  0.6550  0.6347  0.4676  0.4676  0.5435  0.5435  0.4045
  0.4045  0.2481  0.2481  0.0014  0.0299  0.0299  0.0340  0.1385  0.1385  0.1107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.03134940
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.59293606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57692734
  PAW double counting   =     43193.25822959   -43292.79181311
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.19527636
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28262789 eV

  energy without entropy =     -946.28262789  energy(sigma->0) =     -946.28262789


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




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


    POTLOK:  cpu time      0.7363: real time      0.7418
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     99.7097: real time    100.7889
 BZINTS: Fermi energy:   -4.780446;  480.000000 electrons
         Band energy:-0.598120E+04;  BLOECHL correction:   -0.002360
       DOS:  cpu time      0.0566: real time      0.0570
    CHARGE:  cpu time      5.9403: real time      6.0016
    MIXING:  cpu time      0.0659: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time    106.5155: real time    107.6626

 eigenvalue-minimisations  :  5584
 total energy-change (2. order) :-0.2486818E-04  (-0.1168941E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0342508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.184211      1.517705     -3.845626 electrons x Angstroem
 Tr[quadrupol]     -8485.228395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442815 eV
 added-field ion interaction         75.983367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73377E-02    rms(broyden)= 0.73377E-02
  rms(prec ) = 0.76061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1549
 10.3819  5.9462  4.2033  2.5458  2.5458  1.7943  1.2247  1.2247  1.2188  1.2188
  0.9192  0.9192  0.6981  0.6981  0.9158  0.9158  0.8020  0.8020  0.6841  0.6841
  0.6841  0.6841  0.6235  0.6235  0.6390  0.3118  0.3118  0.4497  0.4497  0.0361
  0.0361  0.0164  0.0284  0.0623  0.1252  0.1252  0.4178  0.4178  0.3253  0.3253
  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.03550425
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.59212607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57785808
  PAW double counting   =     43193.32775135   -43292.86142148
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.20111020
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28265276 eV

  energy without entropy =     -946.28265276  energy(sigma->0) =     -946.28265276


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




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


    POTLOK:  cpu time      0.7396: real time      0.7455
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     96.7016: real time     97.7484
 BZINTS: Fermi energy:   -4.780437;  480.000000 electrons
         Band energy:-0.598119E+04;  BLOECHL correction:   -0.002360
       DOS:  cpu time      0.0526: real time      0.0529
    CHARGE:  cpu time      5.9588: real time      6.0202
    MIXING:  cpu time      0.0677: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time    103.5259: real time    104.6411

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) :-0.1748442E-04  (-0.9679696E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0343407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.184378      1.517821     -3.845921 electrons x Angstroem
 Tr[quadrupol]     -8485.232327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442883 eV
 added-field ion interaction         75.989185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55769E-02    rms(broyden)= 0.55769E-02
  rms(prec ) = 0.58133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1622
 10.5597  6.1899  4.2421  2.5782  2.5782  1.6693  1.2762  1.2762  1.2558  1.2558
  0.9725  0.9725  0.6831  0.6831  0.9109  0.9109  0.3601  0.3601  0.7524  0.7524
  0.6776  0.6776  0.7411  0.7411  0.6683  0.6683  0.6297  0.5492  0.5492  0.4501
  0.4501  0.4078  0.4078  0.2662  0.1935  0.1935  0.0417  0.0417  0.0248  0.0248
  0.0842  0.0842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.04125379
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.60810267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57791921
  PAW double counting   =     43193.32902524   -43292.86269488
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.19096224
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28267025 eV

  energy without entropy =     -946.28267025  energy(sigma->0) =     -946.28267025


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




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


    POTLOK:  cpu time      0.7392: real time      0.7451
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     98.9969: real time    100.1596
 BZINTS: Fermi energy:   -4.780432;  480.000000 electrons
         Band energy:-0.598119E+04;  BLOECHL correction:   -0.002360
       DOS:  cpu time      0.0563: real time      0.0567
    CHARGE:  cpu time      6.0100: real time      6.0643
    MIXING:  cpu time      0.0681: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    105.8777: real time    107.1016

 eigenvalue-minimisations  :  5528
 total energy-change (2. order) :-0.2065627E-04  (-0.1928532E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0343532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.184554      1.517943     -3.846229 electrons x Angstroem
 Tr[quadrupol]     -8485.235578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.442954 eV
 added-field ion interaction         75.995277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46967E-02    rms(broyden)= 0.46967E-02
  rms(prec ) = 0.49323E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1919
 10.6887  6.3454  4.5115  2.5883  2.5883  1.4377  1.4377  1.2127  1.2127  1.4250
  1.3766  1.3766  0.7505  0.7505  0.8246  0.8246  0.9384  0.9384  0.3795  0.3795
  0.7388  0.7388  0.7140  0.7140  0.7143  0.7143  0.6316  0.6078  0.6078  0.0844
  0.0844  0.0228  0.0289  0.0511  0.0977  0.0977  0.4529  0.4529  0.2395  0.2395
  0.4001  0.4001  0.4334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.04727556
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.61500462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57787051
  PAW double counting   =     43193.32457149   -43292.85823163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.19006351
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28269090 eV

  energy without entropy =     -946.28269090  energy(sigma->0) =     -946.28269090


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




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


    POTLOK:  cpu time      0.7412: real time      0.7468
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     96.0371: real time     97.0777
 BZINTS: Fermi energy:   -4.780428;  480.000000 electrons
         Band energy:-0.598119E+04;  BLOECHL correction:   -0.002360
       DOS:  cpu time      0.0561: real time      0.0569
    CHARGE:  cpu time      5.9651: real time      6.0201
    MIXING:  cpu time      0.0708: real time      0.0715
    --------------------------------------------
      LOOP:  cpu time    102.8754: real time    103.9780

 eigenvalue-minimisations  :  5336
 total energy-change (2. order) :-0.1940294E-04  (-0.5506790E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0343467 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.184723      1.518061     -3.846528 electrons x Angstroem
 Tr[quadrupol]     -8485.239115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.443023 eV
 added-field ion interaction         76.001176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44155E-02    rms(broyden)= 0.44155E-02
  rms(prec ) = 0.46563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1988
 10.7181  6.2480  4.5530  2.7493  2.7493  1.6820  1.6820  1.5387  1.5387  1.2279
  1.2279  1.1300  0.7863  0.7863  0.7833  0.7833  0.9373  0.9373  0.3794  0.3794
  0.1094  0.1094  0.0198  0.0423  0.0423  0.0795  0.0795  0.7340  0.7340  0.6387
  0.6387  0.6900  0.6900  0.7149  0.7149  0.2462  0.2462  0.6341  0.4360  0.4360
  0.4035  0.4035  0.5443  0.5443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.05310539
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.62389456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57780234
  PAW double counting   =     43193.32432798   -43292.85797556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.18696719
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28271031 eV

  energy without entropy =     -946.28271031  energy(sigma->0) =     -946.28271031


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




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


    POTLOK:  cpu time      0.7438: real time      0.7495
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     96.4505: real time     97.5162
 BZINTS: Fermi energy:   -4.780431;  480.000000 electrons
         Band energy:-0.598119E+04;  BLOECHL correction:   -0.002360
       DOS:  cpu time      0.0567: real time      0.0571
    CHARGE:  cpu time      5.9641: real time      6.0251
    MIXING:  cpu time      0.0679: real time      0.0695
    --------------------------------------------
      LOOP:  cpu time    103.2885: real time    104.4229

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) :-0.1953379E-04  (-0.5454517E-08)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0343384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.184901      1.518185     -3.846841 electrons x Angstroem
 Tr[quadrupol]     -8485.242779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.443095 eV
 added-field ion interaction         76.007378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48673E-02    rms(broyden)= 0.48673E-02
  rms(prec ) = 0.51068E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2249
  8.6745  5.9522  4.5553  2.7918  2.7918  1.8238  1.7014  1.7014  1.2014  1.2014
  0.9231  0.9231  0.9857  0.9857  1.0261  0.3837  0.3837  0.8443  0.8443  0.0052
  0.0052  0.0216  0.0553  0.1065  0.1065  0.4406  0.4406  0.6278  0.6278  0.7860
  0.7860  0.8723  0.8038  0.8038  0.6458  0.6458  0.2485  0.3292  0.4482  0.4940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.05923519
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.63177204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57775101
  PAW double counting   =     43193.32416953   -43292.85780710
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.18519773
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28272984 eV

  energy without entropy =     -946.28272984  energy(sigma->0) =     -946.28272984


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




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


    POTLOK:  cpu time      0.7344: real time      0.7404
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time     98.7735: real time    100.8021
 BZINTS: Fermi energy:   -4.780584;  480.000000 electrons
         Band energy:-0.598126E+04;  BLOECHL correction:   -0.002358
       DOS:  cpu time      0.0551: real time      0.0555
    CHARGE:  cpu time      5.9622: real time      6.0150
    MIXING:  cpu time      0.0663: real time      0.0668
    --------------------------------------------
      LOOP:  cpu time    105.6010: real time    107.6894

 eigenvalue-minimisations  :  5512
 total energy-change (2. order) :-0.1464707E-03  (-0.4425059E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0343329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.186255      1.519125     -3.849224 electrons x Angstroem
 Tr[quadrupol]     -8485.261599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.443644 eV
 added-field ion interaction         76.054450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93605E-02    rms(broyden)= 0.93605E-02
  rms(prec ) = 0.96301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
  9.6990  6.9077  5.1282  2.7766  2.7766  1.7814  1.7814  1.8026  0.9258  0.9258
  1.2043  1.2043  1.0260  1.0260  1.0083  1.0083  0.3886  0.3886  0.7385  0.7385
  0.9595  0.0050  0.0050  0.0233  0.0526  0.0921  0.1662  0.1662  0.4136  0.4136
  0.6823  0.6823  0.8366  0.8366  0.7470  0.7470  0.6375  0.6375  0.3280  0.4419
  0.5114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.10575770
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.59983154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57764309
  PAW double counting   =     43193.30368052   -43292.83727494
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.26374243
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28287631 eV

  energy without entropy =     -946.28287631  energy(sigma->0) =     -946.28287631


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




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


    POTLOK:  cpu time      0.7431: real time      0.7486
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     99.6378: real time    100.7246
 BZINTS: Fermi energy:   -4.780586;  480.000000 electrons
         Band energy:-0.598124E+04;  BLOECHL correction:   -0.002358
       DOS:  cpu time      0.0550: real time      0.0554
    CHARGE:  cpu time      5.9618: real time      6.0162
    MIXING:  cpu time      0.0685: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    106.4710: real time    107.6186

 eigenvalue-minimisations  :  5608
 total energy-change (2. order) :-0.1160026E-03  (-0.2475618E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.187385      1.519910     -3.851214 electrons x Angstroem
 Tr[quadrupol]     -8485.286813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.444103 eV
 added-field ion interaction         76.093765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63115E-02    rms(broyden)= 0.63115E-02
  rms(prec ) = 0.65193E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3362
 11.3200  7.6020  5.2082  2.7611  2.7611  1.8026  1.7306  1.7306  0.9115  0.9115
  1.2118  1.2118  1.0288  1.0288  1.1306  1.1306  0.5663  0.5663  0.1633  0.1633
  0.0045  0.0045  0.0231  0.0529  0.1010  0.3389  0.3389  0.8633  0.8633  0.6584
  0.6584  0.9197  0.9197  0.3290  0.7167  0.7167  0.4413  0.7158  0.7158  0.6059
  0.6059  0.5872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.14461434
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.65904986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57734081
  PAW double counting   =     43193.30258705   -43292.83613849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.24323747
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28299231 eV

  energy without entropy =     -946.28299231  energy(sigma->0) =     -946.28299231


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




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


    POTLOK:  cpu time      0.7402: real time      0.7464
    SETDIJ:  cpu time      0.0248: real time      0.0250
     EDDAV:  cpu time     99.6249: real time    100.7080
 BZINTS: Fermi energy:   -4.780632;  480.000000 electrons
         Band energy:-0.598126E+04;  BLOECHL correction:   -0.002359
       DOS:  cpu time      0.0562: real time      0.0566
    CHARGE:  cpu time      5.9477: real time      6.0015
    MIXING:  cpu time      0.0687: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time    106.4624: real time    107.6072

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.9717722E-04  (-0.4110294E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.188372      1.520596     -3.852952 electrons x Angstroem
 Tr[quadrupol]     -8485.306485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.444504 eV
 added-field ion interaction         76.128111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61489E-02    rms(broyden)= 0.61489E-02
  rms(prec ) = 0.63488E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3581
 12.2033  7.7192  5.3199  2.7688  2.7688  1.7699  1.7699  0.9500  0.9500  1.5258
  1.5258  1.2105  1.2105  1.1311  1.1311  1.0101  1.0101  0.1753  0.1753  0.0043
  0.0043  0.0219  0.0526  0.0978  0.3283  0.3283  0.5405  0.5405  0.9709  0.9709
  0.6440  0.6440  0.7385  0.7385  0.3309  0.7312  0.7312  0.7276  0.7276  0.4396
  0.5992  0.5992  0.5628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.17855906
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.68083425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57717408
  PAW double counting   =     43193.29493558   -43292.82847549
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.25533977
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28308949 eV

  energy without entropy =     -946.28308949  energy(sigma->0) =     -946.28308949


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




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


    POTLOK:  cpu time      0.7394: real time      0.7449
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     98.9388: real time    100.0363
 BZINTS: Fermi energy:   -4.780685;  480.000000 electrons
         Band energy:-0.598127E+04;  BLOECHL correction:   -0.002360
       DOS:  cpu time      0.0563: real time      0.0567
    CHARGE:  cpu time      5.9513: real time      6.0041
    MIXING:  cpu time      0.0692: real time      0.0698
    --------------------------------------------
      LOOP:  cpu time    105.7612: real time    106.9181

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) :-0.7973134E-04  (-0.1321040E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.189182      1.521159     -3.854378 electrons x Angstroem
 Tr[quadrupol]     -8485.322921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.444833 eV
 added-field ion interaction         76.156288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60462E-02    rms(broyden)= 0.60462E-02
  rms(prec ) = 0.62418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4167
 14.1184  8.0392  5.4840  2.8173  2.8173  1.8816  1.8816  1.6592  1.6592  0.9478
  0.9478  1.2080  1.2080  1.1443  1.1443  1.0726  1.0726  0.0040  0.0040  0.0259
  0.0623  0.0973  0.1762  0.1762  0.3559  0.3559  0.6413  0.6413  0.5030  0.5030
  0.8185  0.8185  0.9387  0.9387  0.7379  0.7379  0.3399  0.4263  0.7176  0.7176
  0.7245  0.6026  0.6026  0.5649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.20640684
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.69337020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57704253
  PAW double counting   =     43193.28800491   -43292.82155231
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.27059229
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28316922 eV

  energy without entropy =     -946.28316922  energy(sigma->0) =     -946.28316922


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




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


    POTLOK:  cpu time      0.7360: real time      0.7423
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time     95.3715: real time     96.3747
 BZINTS: Fermi energy:   -4.780785;  480.000000 electrons
         Band energy:-0.598130E+04;  BLOECHL correction:   -0.002361
       DOS:  cpu time      0.0557: real time      0.0560
    CHARGE:  cpu time      5.9569: real time      6.0106
    MIXING:  cpu time      0.0605: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time    102.1910: real time    103.2552

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) :-0.1026081E-03  (-0.1155825E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0344349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.190237      1.521892     -3.856235 electrons x Angstroem
 Tr[quadrupol]     -8485.344478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.445262 eV
 added-field ion interaction         76.192989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61277E-02    rms(broyden)= 0.61277E-02
  rms(prec ) = 0.63180E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6185
 20.3163  7.3721  5.4832  3.1677  2.4464  1.9861  1.8540  1.8540  1.8117  1.1394
  1.1394  0.9811  0.9811  0.5770  0.5770  1.0966  1.0966  1.0578  0.8108  0.8108
  0.0210  0.0210  0.0036  0.0330  0.0458  0.1108  0.2415  0.2415  0.4492  0.4492
  0.4528  0.4528  0.8158  0.8158  0.6054  0.6054  0.7795  0.6745  0.6745  0.6880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.24267911
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.70122777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57683423
  PAW double counting   =     43193.27512182   -43292.80867540
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.29889511
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28327183 eV

  energy without entropy =     -946.28327183  energy(sigma->0) =     -946.28327183


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




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


    POTLOK:  cpu time      0.7388: real time      0.7444
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     98.9728: real time    100.0451
 BZINTS: Fermi energy:   -4.781148;  480.000000 electrons
         Band energy:-0.598142E+04;  BLOECHL correction:   -0.002363
       DOS:  cpu time      0.0548: real time      0.0552
    CHARGE:  cpu time      5.9546: real time      6.0079
    MIXING:  cpu time      0.0671: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time    105.7951: real time    106.9276

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) :-0.2298582E-03  (-0.1452772E-06)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0345990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.192663      1.523578     -3.860507 electrons x Angstroem
 Tr[quadrupol]     -8485.392657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.446249 eV
 added-field ion interaction         76.277379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45304E-02    rms(broyden)= 0.45304E-02
  rms(prec ) = 0.46483E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6621
 22.5355  7.3967  5.5576  3.1678  2.4368  2.0300  1.8341  1.8341  1.7113  1.0924
  1.0924  0.5687  0.5687  1.1626  1.1626  0.1050  1.1681  1.1067  1.1067  0.8424
  0.8424  0.0371  0.0069  0.0069  0.0428  0.0832  0.0576  0.3021  0.3021  0.4440
  0.4440  0.8092  0.8092  0.5839  0.5839  0.7782  0.7782  0.8062  0.5663  0.6907
  0.6907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.32608303
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.66614117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57647587
  PAW double counting   =     43193.23095653   -43292.76454773
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.41721952
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28350169 eV

  energy without entropy =     -946.28350169  energy(sigma->0) =     -946.28350169


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.7402: real time      0.7466
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time    104.3571: real time    105.5191
 BZINTS: Fermi energy:   -4.781224;  480.000000 electrons
         Band energy:-0.598142E+04;  BLOECHL correction:   -0.002364
       DOS:  cpu time      0.0518: real time      0.0522
    CHARGE:  cpu time      5.9440: real time      6.0054
    MIXING:  cpu time      0.0677: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time    111.1660: real time    112.3968

 eigenvalue-minimisations  :  5896
 total energy-change (2. order) :-0.3373483E-04  (-0.1964991E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0346094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.192944      1.523773     -3.861002 electrons x Angstroem
 Tr[quadrupol]     -8485.404374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.446363 eV
 added-field ion interaction         76.287162 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50325E-02    rms(broyden)= 0.50325E-02
  rms(prec ) = 0.51622E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7328
 25.4623  7.3507  5.5836  3.3129  2.1616  2.1616  2.1271  1.9531  1.1180  1.1180
  1.4520  1.4520  1.2996  1.2996  0.5306  0.5306  0.1345  0.1345  0.0032  0.0061
  0.0288  0.0467  0.0890  0.8384  0.8384  1.0196  1.0196  0.6227  0.6227  0.9141
  0.9141  0.2522  0.4548  0.4548  0.8298  0.8298  0.7162  0.7162  0.5784  0.5784
  0.5367  0.6843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.33575105
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.67621429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57633680
  PAW double counting   =     43193.24188662   -43292.77548893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.41669798
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28353542 eV

  energy without entropy =     -946.28353542  energy(sigma->0) =     -946.28353542


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.7413: real time      0.7469
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time    100.0569: real time    101.1323
 BZINTS: Fermi energy:   -4.781434;  480.000000 electrons
         Band energy:-0.598145E+04;  BLOECHL correction:   -0.002366
       DOS:  cpu time      0.0532: real time      0.0536
    CHARGE:  cpu time      5.9421: real time      5.9954
    MIXING:  cpu time      0.0699: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time    106.8676: real time    108.0029

 eigenvalue-minimisations  :  5584
 total energy-change (2. order) :-0.1028004E-03  (-0.7122679E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0347405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.193975      1.524489     -3.862817 electrons x Angstroem
 Tr[quadrupol]     -8485.433860

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.446783 eV
 added-field ion interaction         76.323032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26689E-02    rms(broyden)= 0.26689E-02
  rms(prec ) = 0.27152E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7934
 27.9150  7.3270  5.5816  3.3743  2.3004  2.3004  2.1457  1.8913  1.6778  1.6778
  1.2524  1.2524  0.5493  0.5493  1.2176  1.2176  0.0036  0.0036  0.0357  0.0357
  0.0870  0.1371  0.1371  1.0347  1.0347  0.8289  0.8289  1.0117  0.8997  0.8997
  0.7857  0.7857  0.3200  0.4758  0.4758  0.5336  0.5336  0.8107  0.6876  0.6876
  0.7504  0.4529  0.6093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.37120120
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.68050746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57607702
  PAW double counting   =     43193.22805152   -43292.76168531
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.44766650
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28363822 eV

  energy without entropy =     -946.28363822  energy(sigma->0) =     -946.28363822


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.7447: real time      0.7516
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time    103.8244: real time    104.9620
 BZINTS: Fermi energy:   -4.781494;  480.000000 electrons
         Band energy:-0.598143E+04;  BLOECHL correction:   -0.002365
       DOS:  cpu time      0.0559: real time      0.0563
    CHARGE:  cpu time      6.9001: real time      7.2121
    MIXING:  cpu time      0.0693: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time    111.5988: real time    113.0570

 eigenvalue-minimisations  :  5928
 total energy-change (2. order) :-0.1716660E-04  (-0.3351346E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0346594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.194130      1.524597     -3.863089 electrons x Angstroem
 Tr[quadrupol]     -8485.445569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.446846 eV
 added-field ion interaction         76.328402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69196E-02    rms(broyden)= 0.69196E-02
  rms(prec ) = 0.70942E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7885
 27.9166  7.7516  5.5718  3.3258  2.2717  2.2717  2.1833  2.1833  1.3481  1.3481
  1.5561  1.5561  1.3937  1.3937  0.5478  0.5478  1.0593  1.0593  0.0106  0.0106
  0.0036  0.0319  0.0871  0.0871  0.1375  0.8922  0.8922  0.9864  0.8885  0.8885
  0.7324  0.7324  0.8152  0.5750  0.5750  0.7424  0.6883  0.6883  0.5410  0.5410
  0.3434  0.4557  0.4557  0.6071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.37650786
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.70352568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57599138
  PAW double counting   =     43193.23280231   -43292.76645652
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.42986604
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28365539 eV

  energy without entropy =     -946.28365539  energy(sigma->0) =     -946.28365539


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.7491: real time      0.7543
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time    105.5640: real time    106.6841
 BZINTS: Fermi energy:   -4.781466;  480.000000 electrons
         Band energy:-0.598139E+04;  BLOECHL correction:   -0.002366
       DOS:  cpu time      0.0552: real time      0.0555
    CHARGE:  cpu time      5.9835: real time      6.0375
    MIXING:  cpu time      0.0693: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time    112.4261: real time    113.6064

 eigenvalue-minimisations  :  6136
 total energy-change (2. order) :-0.1422747E-04  (-0.3917751E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0347344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.194253      1.524683     -3.863306 electrons x Angstroem
 Tr[quadrupol]     -8485.454616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.446896 eV
 added-field ion interaction         76.332699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46208E-02    rms(broyden)= 0.46207E-02
  rms(prec ) = 0.47299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7170
 24.4637  6.0205  4.5635  2.9004  2.3483  2.1006  1.7889  1.7889  1.7405  1.3510
  1.3510  1.6115  1.3370  1.3370  1.0787  1.0787  0.4970  0.4970  0.2151  0.2151
  0.0167  0.0167  0.0049  0.0049  0.1045  0.1534  1.1034  0.7232  0.7232  0.3654
  0.6405  0.6405  0.8293  0.8293  0.9337  0.5015  0.5478  0.7179  0.7690  0.7690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.38075541
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.74599281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57595478
  PAW double counting   =     43193.23365408   -43292.76730962
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.39162276
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28366962 eV

  energy without entropy =     -946.28366962  energy(sigma->0) =     -946.28366962


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.7507: real time      0.7565
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time    100.4374: real time    101.4900
 BZINTS: Fermi energy:   -4.781487;  480.000000 electrons
         Band energy:-0.598138E+04;  BLOECHL correction:   -0.002367
       DOS:  cpu time      0.0564: real time      0.0568
    CHARGE:  cpu time      5.9825: real time      6.0359
    MIXING:  cpu time      0.0668: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time    107.3071: real time    108.4208

 eigenvalue-minimisations  :  5640
 total energy-change (2. order) :-0.3307790E-04  (-0.1162217E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0347674 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.194599      1.524923     -3.863915 electrons x Angstroem
 Tr[quadrupol]     -8485.466252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.447037 eV
 added-field ion interaction         76.344718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45115E-02    rms(broyden)= 0.45115E-02
  rms(prec ) = 0.46174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6865
 24.4613  5.9883  4.5667  2.8726  2.4169  1.9926  1.8276  1.8276  1.6662  1.6662
  1.3434  1.3434  1.1832  1.1832  1.2511  1.2511  0.1769  0.1769  0.0267  0.0267
  0.0070  0.0047  0.0925  0.1058  0.6109  0.6109  0.2219  1.0098  0.9890  0.9890
  0.3843  0.7487  0.7487  0.5671  0.5671  0.7736  0.7736  0.5415  0.7254  0.7254
  0.7013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.39263308
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.77221332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57596098
  PAW double counting   =     43193.22949209   -43292.76315155
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.37731527
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28370270 eV

  energy without entropy =     -946.28370270  energy(sigma->0) =     -946.28370270


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.7495: real time      0.7553
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time    105.0120: real time    106.2432
 BZINTS: Fermi energy:   -4.781443;  480.000000 electrons
         Band energy:-0.598135E+04;  BLOECHL correction:   -0.002367
       DOS:  cpu time      0.0538: real time      0.0541
    --------------------------------------------
      LOOP:  cpu time    105.8206: real time    107.0581

 eigenvalue-minimisations  :  5960
 total energy-change (2. order) :-0.1559965E-06  (-0.1806931E-07)
 number of electron     479.9999991 magnetization 
 augmentation part       14.0347674 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.194586      1.524914     -3.863892 electrons x Angstroem
 Tr[quadrupol]     -8485.470084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.447032 eV
 added-field ion interaction         76.344270 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       249.39219074
  Ewald energy   TEWEN  =    522694.31013853
  -Hartree energ DENC   =   -539878.80008229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1708.57596854
  PAW double counting   =     43193.22700960   -43292.76067589
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5981.34900484
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -946.28370285 eV

  energy without entropy =     -946.28370285  energy(sigma->0) =     -946.28370285


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




 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 -62.9992       2 -56.5557       3 -58.0351       4 -56.6335       5 -57.4314
       6 -63.3432       7 -57.4314       8 -58.7292       9 -62.0564      10 -58.0351
      11 -59.3953      12 -58.0351      13 -59.3953      14 -62.9992      15 -60.7396
      16 -61.4288      17 -58.7292      18 -58.7292      19 -60.0720      20 -59.3953
      21 -60.7396      22 -61.4288      23 -60.0720      24 -59.3953      25 -60.7396
      26 -61.4288      27 -60.0720      28 -58.7292      29 -60.0720      30 -57.4314
      31 -60.7396      32 -62.0564      33 -56.5557      34 -56.6335      35 -56.5557
      36 -63.3432      37 -56.6334      38 -61.4288      39 -57.4314      40 -62.0564
      41 -62.9992      42 -58.0351      43 -56.6335      44 -63.3432      45 -62.0564
      46 -56.5557      47 -63.3432      48 -62.9992      49 -44.0763      50 -44.0763
      51 -42.7310      52 -44.0763      53 -45.4414      54 -45.4414      55 -40.5969
      56 -43.3992      57 -44.7402      58 -42.7310      59 -45.4414      60 -43.3992
      61 -44.7402      62 -47.1418      63 -40.3084      64 -47.1418      65 -42.7310
      66 -44.0763      67 -40.5969      68 -47.5285      69 -43.3992      70 -47.5285
      71 -42.0445      72 -41.4136      73 -40.5969      74 -42.0445      75 -47.5285
      76 -46.0349      77 -40.3084      78 -40.3085      79 -41.4136      80 -46.0349
      81 -46.0349      82 -41.4136      83 -47.5285      84 -42.7310      85 -40.3084
      86 -46.0349      87 -47.1418      88 -42.0445      89 -43.3992      90 -47.1418
      91 -45.4414      92 -42.0445      93 -44.7402      94 -40.5969      95 -41.4136
      96 -44.7402      97 -76.4742      98 -75.6409      99 -75.0086     100 -75.0086
     101 -76.4742     102 -76.8026     103 -76.8026     104 -76.8026     105 -76.8026
     106 -75.6409     107 -75.6409     108 -72.3114     109 -75.0086     110 -71.6172
     111 -71.6173     112 -71.6173     113 -71.6172     114 -71.0172     115 -71.0172
     116 -71.0172     117 -70.2226     118 -70.1568     119 -70.1569     120 -70.1569
     121 -70.1568     122 -70.2226     123 -70.2226     124 -70.2226     125 -71.0172
     126 -72.3114     127 -72.3114     128 -75.0086     129 -73.6539     130 -73.6539
     131 -74.3222     132 -74.3222     133 -74.3222     134 -74.3222     135 -73.6539
     136 -73.6539     137 -76.4742     138 -72.3114     139 -72.9774     140 -72.9774
     141 -72.9774     142 -72.9774     143 -75.6409     144 -76.4742
 
 
 
 E-fermi :  -4.7814     XC(G=0):  -2.7220     alpha+bet : -1.5851

 Fermi energy:        -4.7814426145

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0330      2.00000
      2     -25.9952      2.00000
      3     -25.9952      2.00000
      4     -25.9633      2.00000
      5     -25.6445      2.00000
      6     -25.6145      2.00000
      7     -25.6145      2.00000
      8     -25.5806      2.00000
      9     -24.8133      2.00000
     10     -24.7802      2.00000
     11     -24.7802      2.00000
     12     -24.7477      2.00000
     13     -24.1774      2.00000
     14     -24.1451      2.00000
     15     -24.1451      2.00000
     16     -24.1122      2.00000
     17     -23.4919      2.00000
     18     -23.4594      2.00000
     19     -23.4594      2.00000
     20     -23.4266      2.00000
     21     -22.8233      2.00000
     22     -22.7908      2.00000
     23     -22.7908      2.00000
     24     -22.7580      2.00000
     25     -22.1471      2.00000
     26     -22.1145      2.00000
     27     -22.1145      2.00000
     28     -22.0817      2.00000
     29     -21.4804      2.00000
     30     -21.4479      2.00000
     31     -21.4479      2.00000
     32     -21.4151      2.00000
     33     -20.7878      2.00000
     34     -20.7551      2.00000
     35     -20.7551      2.00000
     36     -20.7224      2.00000
     37     -20.1785      2.00000
     38     -20.1466      2.00000
     39     -20.1466      2.00000
     40     -20.1134      2.00000
     41     -19.3631      2.00000
     42     -19.3152      2.00000
     43     -19.3152      2.00000
     44     -19.2963      2.00000
     45     -19.2843      2.00000
     46     -19.2761      2.00000
     47     -19.2761      2.00000
     48     -19.2358      2.00000
     49     -17.7411      2.00000
     50     -17.7345      2.00000
     51     -17.7339      2.00000
     52     -17.7339      2.00000
     53     -17.3791      2.00000
     54     -17.3791      2.00000
     55     -17.3696      2.00000
     56     -17.3668      2.00000
     57     -16.5246      2.00000
     58     -16.5246      2.00000
     59     -16.5222      2.00000
     60     -16.4947      2.00000
     61     -15.9239      2.00000
     62     -15.9239      2.00000
     63     -15.9222      2.00000
     64     -15.8923      2.00000
     65     -15.2265      2.00000
     66     -15.2265      2.00000
     67     -15.2238      2.00000
     68     -15.1945      2.00000
     69     -14.5634      2.00000
     70     -14.5634      2.00000
     71     -14.5608      2.00000
     72     -14.5312      2.00000
     73     -13.8859      2.00000
     74     -13.8859      2.00000
     75     -13.8832      2.00000
     76     -13.8537      2.00000
     77     -13.2186      2.00000
     78     -13.2186      2.00000
     79     -13.2159      2.00000
     80     -13.1866      2.00000
     81     -12.5302      2.00000
     82     -12.5302      2.00000
     83     -12.5271      2.00000
     84     -12.4978      2.00000
     85     -12.4697      2.00000
     86     -12.4674      2.00000
     87     -12.4674      2.00000
     88     -12.3711      2.00000
     89     -12.3534      2.00000
     90     -12.3025      2.00000
     91     -12.1530      2.00000
     92     -12.1031      2.00000
     93     -12.1031      2.00000
     94     -11.9896      2.00000
     95     -11.9896      2.00000
     96     -11.9662      2.00000
     97     -11.9093      2.00000
     98     -11.9093      2.00000
     99     -11.9031      2.00000
    100     -11.9018      2.00000
    101     -11.9018      2.00000
    102     -11.8742      2.00000
    103     -11.8721      2.00000
    104     -11.8530      2.00000
    105     -11.6685      2.00000
    106     -11.5917      2.00000
    107     -11.5743      2.00000
    108     -11.5743      2.00000
    109     -11.5043      2.00000
    110     -11.5026      2.00000
    111     -11.5026      2.00000
    112     -11.2698      2.00000
    113     -11.1691      2.00000
    114     -11.1367      2.00000
    115     -11.1367      2.00000
    116     -11.0554      2.00000
    117     -11.0519      2.00000
    118     -11.0519      2.00000
    119     -11.0225      2.00000
    120     -11.0122      2.00000
    121     -11.0057      2.00000
    122     -10.9014      2.00000
    123     -10.7883      2.00000
    124     -10.7883      2.00000
    125     -10.7848      2.00000
    126     -10.7712      2.00000
    127     -10.7550      2.00000
    128     -10.7376      2.00000
    129     -10.7376      2.00000
    130     -10.7118      2.00000
    131     -10.7118      2.00000
    132     -10.5178      2.00000
    133     -10.5000      2.00000
    134     -10.5000      2.00000
    135     -10.4215      2.00000
    136     -10.3787      2.00000
    137     -10.3702      2.00000
    138     -10.2115      2.00000
    139     -10.1026      2.00000
    140     -10.1026      2.00000
    141     -10.0994      2.00000
    142     -10.0604      2.00000
    143     -10.0604      2.00000
    144      -9.8353      2.00000
    145      -9.8109      2.00000
    146      -9.8109      2.00000
    147      -9.7843      2.00000
    148      -9.6967      2.00000
    149      -9.6798      2.00000
    150      -9.5404      2.00000
    151      -9.4241      2.00000
    152      -9.4149      2.00000
    153      -9.4149      2.00000
    154      -9.3793      2.00000
    155      -9.3793      2.00000
    156      -9.1662      2.00000
    157      -9.1441      2.00000
    158      -9.1441      2.00000
    159      -9.0973      2.00000
    160      -9.0285      2.00000
    161      -9.0122      2.00000
    162      -8.8665      2.00000
    163      -8.7515      2.00000
    164      -8.7469      2.00000
    165      -8.7469      2.00000
    166      -8.7091      2.00000
    167      -8.7091      2.00000
    168      -8.4880      2.00000
    169      -8.4639      2.00000
    170      -8.4639      2.00000
    171      -8.4288      2.00000
    172      -8.3491      2.00000
    173      -8.3342      2.00000
    174      -8.1936      2.00000
    175      -8.0784      2.00000
    176      -8.0701      2.00000
    177      -8.0701      2.00000
    178      -8.0338      2.00000
    179      -8.0338      2.00000
    180      -7.8278      2.00000
    181      -7.8085      2.00000
    182      -7.8085      2.00000
    183      -7.7536      2.00000
    184      -7.6922      2.00000
    185      -7.6720      2.00000
    186      -7.5203      2.00000
    187      -7.4049      2.00000
    188      -7.4049      2.00000
    189      -7.4049      2.00000
    190      -7.3654      2.00000
    191      -7.3654      2.00000
    192      -7.1159      2.00000
    193      -7.0858      2.00000
    194      -7.0858      2.00000
    195      -7.0848      2.00000
    196      -6.9688      2.00000
    197      -6.9593      2.00000
    198      -6.8455      2.00000
    199      -6.7331      2.00000
    200      -6.7080      2.00000
    201      -6.7080      2.00000
    202      -6.6773      2.00000
    203      -6.6773      2.00000
    204      -6.5284      2.00000
    205      -6.5217      2.00000
    206      -6.5217      2.00000
    207      -6.4305      2.00000
    208      -6.3788      2.00000
    209      -6.3741      2.00000
    210      -6.1639      2.00000
    211      -6.1077      2.00000
    212      -6.1077      2.00000
    213      -6.0607      2.00000
    214      -6.0505      2.00000
    215      -6.0505      2.00000
    216      -5.7839      2.00000
    217      -5.5864      2.00000
    218      -5.5329      2.00000
    219      -5.5329      2.00000
    220      -5.4550      2.00000
    221      -5.4430      2.00000
    222      -5.2998      2.00000
    223      -5.2754      2.00000
    224      -5.2548      2.00000
    225      -5.2548      2.00000
    226      -5.1683      2.00000
    227      -5.1683      2.00000
    228      -5.0995      2.00000
    229      -5.0883      2.00000
    230      -5.0883      2.00000
    231      -5.0762      2.00000
    232      -4.9067      2.00000
    233      -4.8902      2.00000
    234      -4.8902      2.00000
    235      -4.8344      2.00000
    236      -4.8013      2.00000
    237      -4.8013      2.00000
    238      -4.7986      2.00000
    239      -4.7975      2.00000
    240      -4.7925      2.00954
    241      -4.7795      0.51024
    242      -4.6613      0.00000
    243      -4.6613      0.00000
    244      -4.4440      0.00000
    245      -4.3174      0.00000
    246      -4.1620      0.00000
    247      -4.1620      0.00000
    248      -4.1598      0.00000
    249      -4.1427      0.00000
    250      -3.8149      0.00000
    251      -3.7391      0.00000
    252      -3.7391      0.00000
    253      -3.7110      0.00000
    254      -3.6316      0.00000
    255      -3.6316      0.00000
    256      -3.5388      0.00000
    257      -3.5216      0.00000
    258      -3.4826      0.00000
    259      -3.3322      0.00000
    260      -3.0772      0.00000
    261      -3.0091      0.00000
    262      -3.0091      0.00000
    263      -2.8759      0.00000
    264      -2.8415      0.00000
    265      -2.8415      0.00000
    266      -2.7108      0.00000
    267      -2.6699      0.00000
    268      -2.6699      0.00000
    269      -2.6278      0.00000
    270      -2.6254      0.00000
    271      -2.5753      0.00000
    272      -2.5753      0.00000
    273      -2.4907      0.00000
    274      -2.4430      0.00000
    275      -2.3938      0.00000
    276      -2.2675      0.00000
    277      -2.1570      0.00000
    278      -2.1570      0.00000
    279      -2.1088      0.00000
    280      -2.1088      0.00000
    281      -2.0491      0.00000
    282      -2.0491      0.00000
    283      -2.0016      0.00000
    284      -1.9701      0.00000
    285      -1.9398      0.00000
    286      -1.9286      0.00000
    287      -1.9286      0.00000
    288      -1.7700      0.00000
    289      -1.7391      0.00000
    290      -1.6811      0.00000
    291      -1.6811      0.00000
    292      -1.5863      0.00000
    293      -1.5863      0.00000
    294      -1.4757      0.00000
    295      -1.4757      0.00000
    296      -1.4605      0.00000
    297      -1.4605      0.00000
    298      -1.3546      0.00000
    299      -1.3546      0.00000
    300      -1.3226      0.00000
    301      -1.2581      0.00000
    302      -1.2554      0.00000
    303      -1.2459      0.00000
    304      -1.1871      0.00000
    305      -1.1871      0.00000
    306      -1.0745      0.00000
    307      -1.0167      0.00000
    308      -0.9992      0.00000
    309      -0.9992      0.00000
    310      -0.8863      0.00000
    311      -0.8259      0.00000
    312      -0.7982      0.00000
    313      -0.7982      0.00000
    314      -0.7547      0.00000
    315      -0.7067      0.00000
    316      -0.7066      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0308      2.00000
      2     -26.0056      2.00000
      3     -25.9853      2.00000
      4     -25.9650      2.00000
      5     -25.6433      2.00000
      6     -25.6246      2.00000
      7     -25.6040      2.00000
      8     -25.5822      2.00000
      9     -24.8117      2.00000
     10     -24.7903      2.00000
     11     -24.7701      2.00000
     12     -24.7492      2.00000
     13     -24.1759      2.00000
     14     -24.1552      2.00000
     15     -24.1349      2.00000
     16     -24.1138      2.00000
     17     -23.4904      2.00000
     18     -23.4695      2.00000
     19     -23.4492      2.00000
     20     -23.4282      2.00000
     21     -22.8217      2.00000
     22     -22.8010      2.00000
     23     -22.7807      2.00000
     24     -22.7596      2.00000
     25     -22.1455      2.00000
     26     -22.1247      2.00000
     27     -22.1044      2.00000
     28     -22.0833      2.00000
     29     -21.4788      2.00000
     30     -21.4581      2.00000
     31     -21.4377      2.00000
     32     -21.4167      2.00000
     33     -20.7862      2.00000
     34     -20.7652      2.00000
     35     -20.7449      2.00000
     36     -20.7240      2.00000
     37     -20.1771      2.00000
     38     -20.1568      2.00000
     39     -20.1363      2.00000
     40     -20.1150      2.00000
     41     -19.3598      2.00000
     42     -19.3242      2.00000
     43     -19.3099      2.00000
     44     -19.2976      2.00000
     45     -19.2852      2.00000
     46     -19.2850      2.00000
     47     -19.2631      2.00000
     48     -19.2373      2.00000
     49     -17.7407      2.00000
     50     -17.7354      2.00000
     51     -17.7344      2.00000
     52     -17.7333      2.00000
     53     -17.3780      2.00000
     54     -17.3778      2.00000
     55     -17.3703      2.00000
     56     -17.3679      2.00000
     57     -16.5282      2.00000
     58     -16.5234      2.00000
     59     -16.5180      2.00000
     60     -16.4967      2.00000
     61     -15.9281      2.00000
     62     -15.9235      2.00000
     63     -15.9165      2.00000
     64     -15.8942      2.00000
     65     -15.2305      2.00000
     66     -15.2252      2.00000
     67     -15.2193      2.00000
     68     -15.1965      2.00000
     69     -14.5674      2.00000
     70     -14.5621      2.00000
     71     -14.5561      2.00000
     72     -14.5333      2.00000
     73     -13.8899      2.00000
     74     -13.8846      2.00000
     75     -13.8786      2.00000
     76     -13.8558      2.00000
     77     -13.2226      2.00000
     78     -13.2172      2.00000
     79     -13.2114      2.00000
     80     -13.1886      2.00000
     81     -12.5340      2.00000
     82     -12.5285      2.00000
     83     -12.5231      2.00000
     84     -12.5000      2.00000
     85     -12.4794      2.00000
     86     -12.4702      2.00000
     87     -12.4454      2.00000
     88     -12.3772      2.00000
     89     -12.3370      2.00000
     90     -12.2764      2.00000
     91     -12.1334      2.00000
     92     -12.1198      2.00000
     93     -12.1063      2.00000
     94     -12.0682      2.00000
     95     -11.9818      2.00000
     96     -11.9385      2.00000
     97     -11.9135      2.00000
     98     -11.9060      2.00000
     99     -11.9047      2.00000
    100     -11.8979      2.00000
    101     -11.8930      2.00000
    102     -11.8808      2.00000
    103     -11.8762      2.00000
    104     -11.8418      2.00000
    105     -11.6883      2.00000
    106     -11.6723      2.00000
    107     -11.5820      2.00000
    108     -11.5287      2.00000
    109     -11.4953      2.00000
    110     -11.4823      2.00000
    111     -11.4683      2.00000
    112     -11.2812      2.00000
    113     -11.1691      2.00000
    114     -11.1503      2.00000
    115     -11.1185      2.00000
    116     -11.0568      2.00000
    117     -11.0566      2.00000
    118     -11.0431      2.00000
    119     -11.0378      2.00000
    120     -11.0144      2.00000
    121     -10.9961      2.00000
    122     -10.8787      2.00000
    123     -10.8272      2.00000
    124     -10.7936      2.00000
    125     -10.7868      2.00000
    126     -10.7798      2.00000
    127     -10.7601      2.00000
    128     -10.7567      2.00000
    129     -10.7421      2.00000
    130     -10.7078      2.00000
    131     -10.6360      2.00000
    132     -10.5226      2.00000
    133     -10.5150      2.00000
    134     -10.4803      2.00000
    135     -10.4363      2.00000
    136     -10.3930      2.00000
    137     -10.3597      2.00000
    138     -10.1951      2.00000
    139     -10.1950      2.00000
    140     -10.0895      2.00000
    141     -10.0873      2.00000
    142     -10.0514      2.00000
    143     -10.0013      2.00000
    144      -9.8379      2.00000
    145      -9.8243      2.00000
    146      -9.7995      2.00000
    147      -9.7926      2.00000
    148      -9.7107      2.00000
    149      -9.6698      2.00000
    150      -9.5225      2.00000
    151      -9.5064      2.00000
    152      -9.4138      2.00000
    153      -9.4070      2.00000
    154      -9.3719      2.00000
    155      -9.3139      2.00000
    156      -9.1695      2.00000
    157      -9.1578      2.00000
    158      -9.1255      2.00000
    159      -9.1125      2.00000
    160      -9.0424      2.00000
    161      -9.0022      2.00000
    162      -8.8492      2.00000
    163      -8.8388      2.00000
    164      -8.7414      2.00000
    165      -8.7365      2.00000
    166      -8.7011      2.00000
    167      -8.6459      2.00000
    168      -8.4909      2.00000
    169      -8.4776      2.00000
    170      -8.4454      2.00000
    171      -8.4440      2.00000
    172      -8.3631      2.00000
    173      -8.3242      2.00000
    174      -8.1759      2.00000
    175      -8.1614      2.00000
    176      -8.0680      2.00000
    177      -8.0614      2.00000
    178      -8.0263      2.00000
    179      -7.9690      2.00000
    180      -7.8313      2.00000
    181      -7.8217      2.00000
    182      -7.7900      2.00000
    183      -7.7686      2.00000
    184      -7.7060      2.00000
    185      -7.6619      2.00000
    186      -7.5036      2.00000
    187      -7.4974      2.00000
    188      -7.3951      2.00000
    189      -7.3926      2.00000
    190      -7.3568      2.00000
    191      -7.3038      2.00000
    192      -7.1177      2.00000
    193      -7.1003      2.00000
    194      -7.0996      2.00000
    195      -7.0672      2.00000
    196      -6.9844      2.00000
    197      -6.9507      2.00000
    198      -6.8258      2.00000
    199      -6.7964      2.00000
    200      -6.7213      2.00000
    201      -6.7058      2.00000
    202      -6.6726      2.00000
    203      -6.6071      2.00000
    204      -6.5334      2.00000
    205      -6.5325      2.00000
    206      -6.5050      2.00000
    207      -6.4407      2.00000
    208      -6.3944      2.00000
    209      -6.3646      2.00000
    210      -6.2026      2.00000
    211      -6.1540      2.00000
    212      -6.0765      2.00000
    213      -6.0537      2.00000
    214      -6.0360      2.00000
    215      -6.0055      2.00000
    216      -5.7996      2.00000
    217      -5.5805      2.00000
    218      -5.5374      2.00000
    219      -5.5258      2.00000
    220      -5.4606      2.00000
    221      -5.4479      2.00000
    222      -5.3145      2.00000
    223      -5.2840      2.00000
    224      -5.2754      2.00000
    225      -5.2267      2.00000
    226      -5.2142      2.00000
    227      -5.1536      2.00000
    228      -5.0993      2.00000
    229      -5.0987      2.00000
    230      -5.0818      2.00000
    231      -5.0191      2.00000
    232      -4.9066      2.00000
    233      -4.9019      2.00000
    234      -4.8700      2.00000
    235      -4.8466      2.00000
    236      -4.8097      2.00000
    237      -4.8087      2.00000
    238      -4.7883      2.00000
    239      -4.7881      2.02442
    240      -4.7813      1.58865
    241      -4.7760      0.10367
    242      -4.7108      0.00000
    243      -4.5977      0.00000
    244      -4.4750      0.00000
    245      -4.3509      0.00000
    246      -4.2406      0.00000
    247      -4.1770      0.00000
    248      -4.1737      0.00000
    249      -4.0756      0.00000
    250      -3.7960      0.00000
    251      -3.7569      0.00000
    252      -3.7168      0.00000
    253      -3.6854      0.00000
    254      -3.6615      0.00000
    255      -3.5776      0.00000
    256      -3.4917      0.00000
    257      -3.4785      0.00000
    258      -3.4585      0.00000
    259      -3.2548      0.00000
    260      -3.1441      0.00000
    261      -3.0555      0.00000
    262      -3.0204      0.00000
    263      -2.9328      0.00000
    264      -2.8151      0.00000
    265      -2.7867      0.00000
    266      -2.7685      0.00000
    267      -2.7613      0.00000
    268      -2.7051      0.00000
    269      -2.6361      0.00000
    270      -2.6333      0.00000
    271      -2.5967      0.00000
    272      -2.4508      0.00000
    273      -2.3903      0.00000
    274      -2.3708      0.00000
    275      -2.3343      0.00000
    276      -2.2623      0.00000
    277      -2.2355      0.00000
    278      -2.1789      0.00000
    279      -2.1579      0.00000
    280      -2.1318      0.00000
    281      -2.1167      0.00000
    282      -2.1158      0.00000
    283      -2.0258      0.00000
    284      -1.9867      0.00000
    285      -1.9589      0.00000
    286      -1.9524      0.00000
    287      -1.9317      0.00000
    288      -1.9148      0.00000
    289      -1.8005      0.00000
    290      -1.7685      0.00000
    291      -1.7255      0.00000
    292      -1.6522      0.00000
    293      -1.5776      0.00000
    294      -1.4860      0.00000
    295      -1.4717      0.00000
    296      -1.4355      0.00000
    297      -1.4262      0.00000
    298      -1.3825      0.00000
    299      -1.3531      0.00000
    300      -1.3336      0.00000
    301      -1.2897      0.00000
    302      -1.2794      0.00000
    303      -1.2482      0.00000
    304      -1.2273      0.00000
    305      -1.1276      0.00000
    306      -1.0585      0.00000
    307      -1.0479      0.00000
    308      -0.9476      0.00000
    309      -0.9110      0.00000
    310      -0.8954      0.00000
    311      -0.8686      0.00000
    312      -0.8062      0.00000
    313      -0.7949      0.00000
    314      -0.7642      0.00000
    315      -0.7587      0.00000
    316      -0.6705      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0246      2.00000
      2     -26.0158      2.00000
      3     -25.9766      2.00000
      4     -25.9696      2.00000
      5     -25.6395      2.00000
      6     -25.6332      2.00000
      7     -25.5944      2.00000
      8     -25.5869      2.00000
      9     -24.8069      2.00000
     10     -24.7995      2.00000
     11     -24.7610      2.00000
     12     -24.7539      2.00000
     13     -24.1714      2.00000
     14     -24.1643      2.00000
     15     -24.1257      2.00000
     16     -24.1184      2.00000
     17     -23.4858      2.00000
     18     -23.4786      2.00000
     19     -23.4401      2.00000
     20     -23.4328      2.00000
     21     -22.8172      2.00000
     22     -22.8101      2.00000
     23     -22.7715      2.00000
     24     -22.7642      2.00000
     25     -22.1409      2.00000
     26     -22.1338      2.00000
     27     -22.0952      2.00000
     28     -22.0880      2.00000
     29     -21.4743      2.00000
     30     -21.4671      2.00000
     31     -21.4286      2.00000
     32     -21.4213      2.00000
     33     -20.7816      2.00000
     34     -20.7743      2.00000
     35     -20.7358      2.00000
     36     -20.7286      2.00000
     37     -20.1727      2.00000
     38     -20.1658      2.00000
     39     -20.1270      2.00000
     40     -20.1197      2.00000
     41     -19.3505      2.00000
     42     -19.3374      2.00000
     43     -19.3054      2.00000
     44     -19.3011      2.00000
     45     -19.2878      2.00000
     46     -19.2867      2.00000
     47     -19.2510      2.00000
     48     -19.2422      2.00000
     49     -17.7395      2.00000
     50     -17.7376      2.00000
     51     -17.7341      2.00000
     52     -17.7336      2.00000
     53     -17.3753      2.00000
     54     -17.3746      2.00000
     55     -17.3724      2.00000
     56     -17.3708      2.00000
     57     -16.5284      2.00000
     58     -16.5262      2.00000
     59     -16.5099      2.00000
     60     -16.5022      2.00000
     61     -15.9286      2.00000
     62     -15.9263      2.00000
     63     -15.9077      2.00000
     64     -15.8997      2.00000
     65     -15.2308      2.00000
     66     -15.2282      2.00000
     67     -15.2105      2.00000
     68     -15.2023      2.00000
     69     -14.5677      2.00000
     70     -14.5652      2.00000
     71     -14.5472      2.00000
     72     -14.5390      2.00000
     73     -13.8902      2.00000
     74     -13.8876      2.00000
     75     -13.8698      2.00000
     76     -13.8615      2.00000
     77     -13.2228      2.00000
     78     -13.2203      2.00000
     79     -13.2025      2.00000
     80     -13.1943      2.00000
     81     -12.5341      2.00000
     82     -12.5316      2.00000
     83     -12.5143      2.00000
     84     -12.5059      2.00000
     85     -12.4800      2.00000
     86     -12.4743      2.00000
     87     -12.4189      2.00000
     88     -12.3943      2.00000
     89     -12.2858      2.00000
     90     -12.2100      2.00000
     91     -12.2053      2.00000
     92     -12.1392      2.00000
     93     -12.0835      2.00000
     94     -12.0632      2.00000
     95     -12.0131      2.00000
     96     -11.9968      2.00000
     97     -11.9196      2.00000
     98     -11.9097      2.00000
     99     -11.9077      2.00000
    100     -11.9000      2.00000
    101     -11.8896      2.00000
    102     -11.8817      2.00000
    103     -11.8096      2.00000
    104     -11.8092      2.00000
    105     -11.7537      2.00000
    106     -11.7388      2.00000
    107     -11.5627      2.00000
    108     -11.5446      2.00000
    109     -11.4785      2.00000
    110     -11.4720      2.00000
    111     -11.3814      2.00000
    112     -11.3174      2.00000
    113     -11.1674      2.00000
    114     -11.1608      2.00000
    115     -11.0957      2.00000
    116     -11.0695      2.00000
    117     -11.0577      2.00000
    118     -11.0555      2.00000
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    120     -11.0216      2.00000
    121     -10.9642      2.00000
    122     -10.9073      2.00000
    123     -10.8315      2.00000
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    125     -10.7910      2.00000
    126     -10.7818      2.00000
    127     -10.7705      2.00000
    128     -10.7624      2.00000
    129     -10.7342      2.00000
    130     -10.7136      2.00000
    131     -10.5493      2.00000
    132     -10.5296      2.00000
    133     -10.5267      2.00000
    134     -10.4798      2.00000
    135     -10.4547      2.00000
    136     -10.4239      2.00000
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    138     -10.2736      2.00000
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    140     -10.1197      2.00000
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    150      -9.5847      2.00000
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    179      -7.8818      2.00000
    180      -7.8358      2.00000
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    184      -7.7354      2.00000
    185      -7.6309      2.00000
    186      -7.5762      2.00000
    187      -7.4664      2.00000
    188      -7.4260      2.00000
    189      -7.3743      2.00000
    190      -7.3589      2.00000
    191      -7.2160      2.00000
    192      -7.1455      2.00000
    193      -7.1184      2.00000
    194      -7.1114      2.00000
    195      -7.0431      2.00000
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    197      -6.9231      2.00000
    198      -6.8721      2.00000
    199      -6.7846      2.00000
    200      -6.7411      2.00000
    201      -6.6954      2.00000
    202      -6.6764      2.00000
    203      -6.5417      2.00000
    204      -6.5410      2.00000
    205      -6.5231      2.00000
    206      -6.4791      2.00000
    207      -6.4681      2.00000
    208      -6.4366      2.00000
    209      -6.3351      2.00000
    210      -6.2817      2.00000
    211      -6.1302      2.00000
    212      -6.1023      2.00000
    213      -6.0395      2.00000
    214      -6.0314      2.00000
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    216      -5.8452      2.00000
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    218      -5.5474      2.00000
    219      -5.5129      2.00000
    220      -5.4908      2.00000
    221      -5.4227      2.00000
    222      -5.3759      2.00000
    223      -5.2733      2.00000
    224      -5.2582      2.00000
    225      -5.2575      2.00000
    226      -5.2382      2.00000
    227      -5.1232      2.00000
    228      -5.0977      2.00000
    229      -5.0960      2.00000
    230      -5.0944      2.00000
    231      -4.9426      2.00000
    232      -4.9064      2.00000
    233      -4.9058      2.00000
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    235      -4.8483      2.00000
    236      -4.8292      2.00000
    237      -4.8054      2.00000
    238      -4.7910      2.00000
    239      -4.7805      1.05142
    240      -4.7793      0.00621
    241      -4.7446     -0.04331
    242      -4.7353      0.00000
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    244      -4.4736      0.00000
    245      -4.4296      0.00000
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    247      -4.2107      0.00000
    248      -4.2096      0.00000
    249      -3.9309      0.00000
    250      -3.7919      0.00000
    251      -3.7505      0.00000
    252      -3.7037      0.00000
    253      -3.6900      0.00000
    254      -3.6646      0.00000
    255      -3.4894      0.00000
    256      -3.4867      0.00000
    257      -3.4420      0.00000
    258      -3.4054      0.00000
    259      -3.2360      0.00000
    260      -3.0493      0.00000
    261      -2.9964      0.00000
    262      -2.9732      0.00000
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    315      -0.7190      0.00000
    316      -0.7091      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0310      2.00000
      2     -26.0061      2.00000
      3     -25.9848      2.00000
      4     -25.9648      2.00000
      5     -25.6432      2.00000
      6     -25.6243      2.00000
      7     -25.6043      2.00000
      8     -25.5823      2.00000
      9     -24.8117      2.00000
     10     -24.7904      2.00000
     11     -24.7701      2.00000
     12     -24.7492      2.00000
     13     -24.1758      2.00000
     14     -24.1552      2.00000
     15     -24.1349      2.00000
     16     -24.1138      2.00000
     17     -23.4903      2.00000
     18     -23.4695      2.00000
     19     -23.4492      2.00000
     20     -23.4282      2.00000
     21     -22.8217      2.00000
     22     -22.8009      2.00000
     23     -22.7807      2.00000
     24     -22.7596      2.00000
     25     -22.1455      2.00000
     26     -22.1246      2.00000
     27     -22.1044      2.00000
     28     -22.0833      2.00000
     29     -21.4788      2.00000
     30     -21.4580      2.00000
     31     -21.4378      2.00000
     32     -21.4167      2.00000
     33     -20.7862      2.00000
     34     -20.7652      2.00000
     35     -20.7449      2.00000
     36     -20.7240      2.00000
     37     -20.1770      2.00000
     38     -20.1567      2.00000
     39     -20.1365      2.00000
     40     -20.1151      2.00000
     41     -19.3604      2.00000
     42     -19.3278      2.00000
     43     -19.3063      2.00000
     44     -19.2968      2.00000
     45     -19.2843      2.00000
     46     -19.2813      2.00000
     47     -19.2670      2.00000
     48     -19.2383      2.00000
     49     -17.7406      2.00000
     50     -17.7353      2.00000
     51     -17.7343      2.00000
     52     -17.7332      2.00000
     53     -17.3784      2.00000
     54     -17.3778      2.00000
     55     -17.3706      2.00000
     56     -17.3679      2.00000
     57     -16.5275      2.00000
     58     -16.5232      2.00000
     59     -16.5186      2.00000
     60     -16.4969      2.00000
     61     -15.9271      2.00000
     62     -15.9231      2.00000
     63     -15.9175      2.00000
     64     -15.8945      2.00000
     65     -15.2296      2.00000
     66     -15.2248      2.00000
     67     -15.2202      2.00000
     68     -15.1968      2.00000
     69     -14.5665      2.00000
     70     -14.5618      2.00000
     71     -14.5570      2.00000
     72     -14.5336      2.00000
     73     -13.8890      2.00000
     74     -13.8842      2.00000
     75     -13.8795      2.00000
     76     -13.8561      2.00000
     77     -13.2217      2.00000
     78     -13.2169      2.00000
     79     -13.2123      2.00000
     80     -13.1889      2.00000
     81     -12.5331      2.00000
     82     -12.5282      2.00000
     83     -12.5243      2.00000
     84     -12.5006      2.00000
     85     -12.4910      2.00000
     86     -12.4789      2.00000
     87     -12.4367      2.00000
     88     -12.3728      2.00000
     89     -12.3343      2.00000
     90     -12.2850      2.00000
     91     -12.1404      2.00000
     92     -12.1317      2.00000
     93     -12.1137      2.00000
     94     -12.0666      2.00000
     95     -11.9631      2.00000
     96     -11.9280      2.00000
     97     -11.9076      2.00000
     98     -11.9052      2.00000
     99     -11.9043      2.00000
    100     -11.8971      2.00000
    101     -11.8885      2.00000
    102     -11.8805      2.00000
    103     -11.8764      2.00000
    104     -11.8381      2.00000
    105     -11.6849      2.00000
    106     -11.6611      2.00000
    107     -11.5826      2.00000
    108     -11.5166      2.00000
    109     -11.5008      2.00000
    110     -11.4924      2.00000
    111     -11.4839      2.00000
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    113     -11.1691      2.00000
    114     -11.1546      2.00000
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    117     -11.0565      2.00000
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    122     -10.8828      2.00000
    123     -10.8265      2.00000
    124     -10.7914      2.00000
    125     -10.7859      2.00000
    126     -10.7818      2.00000
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    128     -10.7572      2.00000
    129     -10.7458      2.00000
    130     -10.7038      2.00000
    131     -10.6397      2.00000
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    134     -10.4764      2.00000
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    138     -10.1976      2.00000
    139     -10.1912      2.00000
    140     -10.0915      2.00000
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    142     -10.0504      2.00000
    143     -10.0076      2.00000
    144      -9.8358      2.00000
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    148      -9.7074      2.00000
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    211      -6.1545      2.00000
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    216      -5.8010      2.00000
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    220      -5.4547      2.00000
    221      -5.4534      2.00000
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    257      -3.5055      0.00000
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    263      -2.8250      0.00000
    264      -2.8233      0.00000
    265      -2.7832      0.00000
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    267      -2.7539      0.00000
    268      -2.6668      0.00000
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    271      -2.5801      0.00000
    272      -2.4900      0.00000
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    274      -2.4480      0.00000
    275      -2.4012      0.00000
    276      -2.3915      0.00000
    277      -2.3698      0.00000
    278      -2.2529      0.00000
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    280      -2.1433      0.00000
    281      -2.1360      0.00000
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    286      -1.9428      0.00000
    287      -1.7777      0.00000
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    290      -1.6522      0.00000
    291      -1.5738      0.00000
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    293      -1.4631      0.00000
    294      -1.4594      0.00000
    295      -1.4569      0.00000
    296      -1.4386      0.00000
    297      -1.4207      0.00000
    298      -1.3733      0.00000
    299      -1.3358      0.00000
    300      -1.2985      0.00000
    301      -1.2892      0.00000
    302      -1.2600      0.00000
    303      -1.2511      0.00000
    304      -1.2026      0.00000
    305      -1.1969      0.00000
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    313      -0.7896      0.00000
    314      -0.7882      0.00000
    315      -0.7603      0.00000
    316      -0.6777      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0264      2.00000
      2     -26.0147      2.00000
      3     -25.9754      2.00000
      4     -25.9701      2.00000
      5     -25.6385      2.00000
      6     -25.6337      2.00000
      7     -25.5950      2.00000
      8     -25.5868      2.00000
      9     -24.8072      2.00000
     10     -24.7994      2.00000
     11     -24.7608      2.00000
     12     -24.7540      2.00000
     13     -24.1713      2.00000
     14     -24.1643      2.00000
     15     -24.1257      2.00000
     16     -24.1185      2.00000
     17     -23.4858      2.00000
     18     -23.4785      2.00000
     19     -23.4400      2.00000
     20     -23.4329      2.00000
     21     -22.8172      2.00000
     22     -22.8100      2.00000
     23     -22.7715      2.00000
     24     -22.7643      2.00000
     25     -22.1409      2.00000
     26     -22.1337      2.00000
     27     -22.0952      2.00000
     28     -22.0881      2.00000
     29     -21.4742      2.00000
     30     -21.4671      2.00000
     31     -21.4285      2.00000
     32     -21.4214      2.00000
     33     -20.7816      2.00000
     34     -20.7742      2.00000
     35     -20.7357      2.00000
     36     -20.7287      2.00000
     37     -20.1724      2.00000
     38     -20.1659      2.00000
     39     -20.1272      2.00000
     40     -20.1197      2.00000
     41     -19.3569      2.00000
     42     -19.3316      2.00000
     43     -19.3029      2.00000
     44     -19.2986      2.00000
     45     -19.2939      2.00000
     46     -19.2796      2.00000
     47     -19.2583      2.00000
     48     -19.2403      2.00000
     49     -17.7394      2.00000
     50     -17.7373      2.00000
     51     -17.7341      2.00000
     52     -17.7332      2.00000
     53     -17.3804      2.00000
     54     -17.3798      2.00000
     55     -17.3681      2.00000
     56     -17.3658      2.00000
     57     -16.5340      2.00000
     58     -16.5195      2.00000
     59     -16.5156      2.00000
     60     -16.4972      2.00000
     61     -15.9343      2.00000
     62     -15.9192      2.00000
     63     -15.9138      2.00000
     64     -15.8949      2.00000
     65     -15.2365      2.00000
     66     -15.2210      2.00000
     67     -15.2166      2.00000
     68     -15.1973      2.00000
     69     -14.5734      2.00000
     70     -14.5580      2.00000
     71     -14.5533      2.00000
     72     -14.5341      2.00000
     73     -13.8959      2.00000
     74     -13.8804      2.00000
     75     -13.8759      2.00000
     76     -13.8566      2.00000
     77     -13.2286      2.00000
     78     -13.2131      2.00000
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     80     -13.1894      2.00000
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     84     -12.5009      2.00000
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     87     -12.4177      2.00000
     88     -12.3511      2.00000
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     91     -12.1798      2.00000
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     95     -11.9746      2.00000
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     98     -11.9027      2.00000
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 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -26.0182      2.00000
      3     -25.9779      2.00000
      4     -25.9683      2.00000
      5     -25.6408      2.00000
      6     -25.6319      2.00000
      7     -25.5939      2.00000
      8     -25.5875      2.00000
      9     -24.8066      2.00000
     10     -24.7999      2.00000
     11     -24.7613      2.00000
     12     -24.7536      2.00000
     13     -24.1715      2.00000
     14     -24.1642      2.00000
     15     -24.1257      2.00000
     16     -24.1183      2.00000
     17     -23.4857      2.00000
     18     -23.4786      2.00000
     19     -23.4402      2.00000
     20     -23.4327      2.00000
     21     -22.8172      2.00000
     22     -22.8100      2.00000
     23     -22.7716      2.00000
     24     -22.7641      2.00000
     25     -22.1409      2.00000
     26     -22.1338      2.00000
     27     -22.0953      2.00000
     28     -22.0878      2.00000
     29     -21.4743      2.00000
     30     -21.4671      2.00000
     31     -21.4287      2.00000
     32     -21.4212      2.00000
     33     -20.7814      2.00000
     34     -20.7745      2.00000
     35     -20.7360      2.00000
     36     -20.7284      2.00000
     37     -20.1731      2.00000
     38     -20.1654      2.00000
     39     -20.1270      2.00000
     40     -20.1198      2.00000
     41     -19.3475      2.00000
     42     -19.3393      2.00000
     43     -19.3106      2.00000
     44     -19.2989      2.00000
     45     -19.2946      2.00000
     46     -19.2767      2.00000
     47     -19.2490      2.00000
     48     -19.2455      2.00000
     49     -17.7394      2.00000
     50     -17.7377      2.00000
     51     -17.7338      2.00000
     52     -17.7338      2.00000
     53     -17.3800      2.00000
     54     -17.3790      2.00000
     55     -17.3677      2.00000
     56     -17.3664      2.00000
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     58     -16.5184      2.00000
     59     -16.5107      2.00000
     60     -16.5014      2.00000
     61     -15.9368      2.00000
     62     -15.9179      2.00000
     63     -15.9084      2.00000
     64     -15.8992      2.00000
     65     -15.2388      2.00000
     66     -15.2200      2.00000
     67     -15.2111      2.00000
     68     -15.2018      2.00000
     69     -14.5757      2.00000
     70     -14.5569      2.00000
     71     -14.5478      2.00000
     72     -14.5385      2.00000
     73     -13.8982      2.00000
     74     -13.8794      2.00000
     75     -13.8703      2.00000
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     77     -13.2308      2.00000
     78     -13.2121      2.00000
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     80     -13.1938      2.00000
     81     -12.5421      2.00000
     82     -12.5233      2.00000
     83     -12.5155      2.00000
     84     -12.5052      2.00000
     85     -12.4950      2.00000
     86     -12.4573      2.00000
     87     -12.3987      2.00000
     88     -12.3892      2.00000
     89     -12.2610      2.00000
     90     -12.2603      2.00000
     91     -12.2273      2.00000
     92     -12.1488      2.00000
     93     -12.1124      2.00000
     94     -12.0700      2.00000
     95     -11.9887      2.00000
     96     -11.9586      2.00000
     97     -11.9282      2.00000
     98     -11.9182      2.00000
     99     -11.8982      2.00000
    100     -11.8931      2.00000
    101     -11.8904      2.00000
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    103     -11.8084      2.00000
    104     -11.8066      2.00000
    105     -11.7450      2.00000
    106     -11.7367      2.00000
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    108     -11.5453      2.00000
    109     -11.4973      2.00000
    110     -11.4563      2.00000
    111     -11.3822      2.00000
    112     -11.3182      2.00000
    113     -11.1898      2.00000
    114     -11.1353      2.00000
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    122     -10.9143      2.00000
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    275      -2.3336      0.00000
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    280      -2.1543      0.00000
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    286      -1.9864      0.00000
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    293      -1.5943      0.00000
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    300      -1.3461      0.00000
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    315      -0.6896      0.00000
    316      -0.6696      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0282      2.00000
      2     -26.0075      2.00000
      3     -25.9871      2.00000
      4     -25.9639      2.00000
      5     -25.6448      2.00000
      6     -25.6236      2.00000
      7     -25.6031      2.00000
      8     -25.5826      2.00000
      9     -24.8113      2.00000
     10     -24.7907      2.00000
     11     -24.7704      2.00000
     12     -24.7490      2.00000
     13     -24.1760      2.00000
     14     -24.1552      2.00000
     15     -24.1349      2.00000
     16     -24.1137      2.00000
     17     -23.4903      2.00000
     18     -23.4696      2.00000
     19     -23.4493      2.00000
     20     -23.4280      2.00000
     21     -22.8218      2.00000
     22     -22.8010      2.00000
     23     -22.7807      2.00000
     24     -22.7595      2.00000
     25     -22.1455      2.00000
     26     -22.1247      2.00000
     27     -22.1044      2.00000
     28     -22.0832      2.00000
     29     -21.4789      2.00000
     30     -21.4581      2.00000
     31     -21.4378      2.00000
     32     -21.4165      2.00000
     33     -20.7861      2.00000
     34     -20.7654      2.00000
     35     -20.7451      2.00000
     36     -20.7238      2.00000
     37     -20.1775      2.00000
     38     -20.1566      2.00000
     39     -20.1361      2.00000
     40     -20.1150      2.00000
     41     -19.3497      2.00000
     42     -19.3339      2.00000
     43     -19.3180      2.00000
     44     -19.2962      2.00000
     45     -19.2929      2.00000
     46     -19.2748      2.00000
     47     -19.2544      2.00000
     48     -19.2422      2.00000
     49     -17.7409      2.00000
     50     -17.7359      2.00000
     51     -17.7343      2.00000
     52     -17.7338      2.00000
     53     -17.3776      2.00000
     54     -17.3760      2.00000
     55     -17.3699      2.00000
     56     -17.3696      2.00000
     57     -16.5338      2.00000
     58     -16.5189      2.00000
     59     -16.5090      2.00000
     60     -16.5050      2.00000
     61     -15.9345      2.00000
     62     -15.9184      2.00000
     63     -15.9070      2.00000
     64     -15.9024      2.00000
     65     -15.2363      2.00000
     66     -15.2208      2.00000
     67     -15.2098      2.00000
     68     -15.2049      2.00000
     69     -14.5732      2.00000
     70     -14.5577      2.00000
     71     -14.5465      2.00000
     72     -14.5416      2.00000
     73     -13.8957      2.00000
     74     -13.8802      2.00000
     75     -13.8691      2.00000
     76     -13.8642      2.00000
     77     -13.2283      2.00000
     78     -13.2128      2.00000
     79     -13.2018      2.00000
     80     -13.1970      2.00000
     81     -12.5396      2.00000
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     84     -12.5088      2.00000
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     87     -12.4320      2.00000
     88     -12.3869      2.00000
     89     -12.3246      2.00000
     90     -12.1791      2.00000
     91     -12.1784      2.00000
     92     -12.1600      2.00000
     93     -12.0824      2.00000
     94     -12.0383      2.00000
     95     -12.0179      2.00000
     96     -11.9862      2.00000
     97     -11.9612      2.00000
     98     -11.9157      2.00000
     99     -11.8999      2.00000
    100     -11.8889      2.00000
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    104     -11.8415      2.00000
    105     -11.6904      2.00000
    106     -11.6743      2.00000
    107     -11.5557      2.00000
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    111     -11.4519      2.00000
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    114     -11.1253      2.00000
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    117     -11.0638      2.00000
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    123     -10.8036      2.00000
    124     -10.8032      2.00000
    125     -10.7988      2.00000
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    172      -8.3986      2.00000
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    180      -7.8625      2.00000
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    220      -5.4829      2.00000
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    222      -5.3159      2.00000
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    224      -5.2788      2.00000
    225      -5.2494      2.00000
    226      -5.2389      2.00000
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    236      -4.8390      2.00000
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    238      -4.8096      2.00000
    239      -4.7826      1.90160
    240      -4.7790      0.33936
    241      -4.7705     -0.00334
    242      -4.5977      0.00000
    243      -4.5431      0.00000
    244      -4.5187      0.00000
    245      -4.4557      0.00000
    246      -4.2847      0.00000
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    248      -4.2171      0.00000
    249      -3.8589      0.00000
    250      -3.8422      0.00000
    251      -3.7823      0.00000
    252      -3.7555      0.00000
    253      -3.6440      0.00000
    254      -3.6173      0.00000
    255      -3.5384      0.00000
    256      -3.5012      0.00000
    257      -3.4390      0.00000
    258      -3.3730      0.00000
    259      -3.2034      0.00000
    260      -3.1285      0.00000
    261      -3.0513      0.00000
    262      -2.9207      0.00000
    263      -2.8878      0.00000
    264      -2.8366      0.00000
    265      -2.8209      0.00000
    266      -2.8090      0.00000
    267      -2.7645      0.00000
    268      -2.7419      0.00000
    269      -2.6511      0.00000
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    271      -2.5865      0.00000
    272      -2.5257      0.00000
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    274      -2.4026      0.00000
    275      -2.3975      0.00000
    276      -2.3919      0.00000
    277      -2.3758      0.00000
    278      -2.3745      0.00000
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    280      -2.1697      0.00000
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    285      -1.9952      0.00000
    286      -1.9658      0.00000
    287      -1.9105      0.00000
    288      -1.9006      0.00000
    289      -1.8178      0.00000
    290      -1.8068      0.00000
    291      -1.7106      0.00000
    292      -1.6420      0.00000
    293      -1.6321      0.00000
    294      -1.5125      0.00000
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    300      -1.3196      0.00000
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    311      -0.8379      0.00000
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    314      -0.7421      0.00000
    315      -0.7410      0.00000
    316      -0.7025      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0314      2.00000
      2     -25.9968      2.00000
      3     -25.9958      2.00000
      4     -25.9627      2.00000
      5     -25.6454      2.00000
      6     -25.6142      2.00000
      7     -25.6136      2.00000
      8     -25.5809      2.00000
      9     -24.8131      2.00000
     10     -24.7804      2.00000
     11     -24.7804      2.00000
     12     -24.7475      2.00000
     13     -24.1775      2.00000
     14     -24.1451      2.00000
     15     -24.1450      2.00000
     16     -24.1121      2.00000
     17     -23.4919      2.00000
     18     -23.4595      2.00000
     19     -23.4594      2.00000
     20     -23.4265      2.00000
     21     -22.8233      2.00000
     22     -22.7909      2.00000
     23     -22.7908      2.00000
     24     -22.7579      2.00000
     25     -22.1471      2.00000
     26     -22.1146      2.00000
     27     -22.1145      2.00000
     28     -22.0816      2.00000
     29     -21.4804      2.00000
     30     -21.4480      2.00000
     31     -21.4479      2.00000
     32     -21.4150      2.00000
     33     -20.7877      2.00000
     34     -20.7552      2.00000
     35     -20.7552      2.00000
     36     -20.7223      2.00000
     37     -20.1788      2.00000
     38     -20.1466      2.00000
     39     -20.1464      2.00000
     40     -20.1134      2.00000
     41     -19.3577      2.00000
     42     -19.3239      2.00000
     43     -19.3188      2.00000
     44     -19.2934      2.00000
     45     -19.2904      2.00000
     46     -19.2723      2.00000
     47     -19.2668      2.00000
     48     -19.2388      2.00000
     49     -17.7412      2.00000
     50     -17.7345      2.00000
     51     -17.7342      2.00000
     52     -17.7341      2.00000
     53     -17.3742      2.00000
     54     -17.3741      2.00000
     55     -17.3739      2.00000
     56     -17.3718      2.00000
     57     -16.5286      2.00000
     58     -16.5195      2.00000
     59     -16.5184      2.00000
     60     -16.4999      2.00000
     61     -15.9290      2.00000
     62     -15.9188      2.00000
     63     -15.9172      2.00000
     64     -15.8974      2.00000
     65     -15.2307      2.00000
     66     -15.2214      2.00000
     67     -15.2198      2.00000
     68     -15.1997      2.00000
     69     -14.5677      2.00000
     70     -14.5582      2.00000
     71     -14.5566      2.00000
     72     -14.5364      2.00000
     73     -13.8901      2.00000
     74     -13.8808      2.00000
     75     -13.8792      2.00000
     76     -13.8589      2.00000
     77     -13.2228      2.00000
     78     -13.2135      2.00000
     79     -13.2119      2.00000
     80     -13.1918      2.00000
     81     -12.5340      2.00000
     82     -12.5250      2.00000
     83     -12.5233      2.00000
     84     -12.5034      2.00000
     85     -12.4800      2.00000
     86     -12.4676      2.00000
     87     -12.4478      2.00000
     88     -12.3824      2.00000
     89     -12.3513      2.00000
     90     -12.2255      2.00000
     91     -12.1393      2.00000
     92     -12.1318      2.00000
     93     -12.0966      2.00000
     94     -11.9962      2.00000
     95     -11.9942      2.00000
     96     -11.9788      2.00000
     97     -11.9547      2.00000
     98     -11.9269      2.00000
     99     -11.9101      2.00000
    100     -11.8997      2.00000
    101     -11.8983      2.00000
    102     -11.8809      2.00000
    103     -11.8794      2.00000
    104     -11.8546      2.00000
    105     -11.6702      2.00000
    106     -11.5846      2.00000
    107     -11.5738      2.00000
    108     -11.5710      2.00000
    109     -11.5031      2.00000
    110     -11.4995      2.00000
    111     -11.4816      2.00000
    112     -11.2652      2.00000
    113     -11.1863      2.00000
    114     -11.1281      2.00000
    115     -11.1193      2.00000
    116     -11.0632      2.00000
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    120     -11.0173      2.00000
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    122     -10.8460      2.00000
    123     -10.7923      2.00000
    124     -10.7847      2.00000
    125     -10.7811      2.00000
    126     -10.7682      2.00000
    127     -10.7633      2.00000
    128     -10.7593      2.00000
    129     -10.7281      2.00000
    130     -10.7253      2.00000
    131     -10.7186      2.00000
    132     -10.5382      2.00000
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    135     -10.4268      2.00000
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    140     -10.1147      2.00000
    141     -10.0770      2.00000
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    150      -9.4965      2.00000
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    166      -8.7187      2.00000
    167      -8.7149      2.00000
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    170      -8.4470      2.00000
    171      -8.4274      2.00000
    172      -8.3762      2.00000
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    175      -8.0894      2.00000
    176      -8.0858      2.00000
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    180      -7.8478      2.00000
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    185      -7.6731      2.00000
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    192      -7.1349      2.00000
    193      -7.0830      2.00000
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    196      -6.9998      2.00000
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    201      -6.6934      2.00000
    202      -6.6920      2.00000
    203      -6.6832      2.00000
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    205      -6.5114      2.00000
    206      -6.5062      2.00000
    207      -6.4469      2.00000
    208      -6.3814      2.00000
    209      -6.3767      2.00000
    210      -6.1400      2.00000
    211      -6.1185      2.00000
    212      -6.1111      2.00000
    213      -6.0617      2.00000
    214      -6.0600      2.00000
    215      -6.0344      2.00000
    216      -5.7821      2.00000
    217      -5.5979      2.00000
    218      -5.5134      2.00000
    219      -5.5025      2.00000
    220      -5.4929      2.00000
    221      -5.4700      2.00000
    222      -5.2858      2.00000
    223      -5.2584      2.00000
    224      -5.2549      2.00000
    225      -5.2532      2.00000
    226      -5.2326      2.00000
    227      -5.1752      2.00000
    228      -5.1032      2.00000
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    232      -4.9076      2.00000
    233      -4.8913      2.00000
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    236      -4.8121      2.00000
    237      -4.8116      2.00000
    238      -4.8109      2.00000
    239      -4.7896      2.07625
    240      -4.7855      2.11260
    241      -4.7722      0.00000
    242      -4.6004      0.00000
    243      -4.5885      0.00000
    244      -4.5483      0.00000
    245      -4.4366      0.00000
    246      -4.2171      0.00000
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    248      -4.1700      0.00000
    249      -3.9735      0.00000
    250      -3.8178      0.00000
    251      -3.7588      0.00000
    252      -3.7415      0.00000
    253      -3.6877      0.00000
    254      -3.6125      0.00000
    255      -3.5950      0.00000
    256      -3.5403      0.00000
    257      -3.4624      0.00000
    258      -3.3790      0.00000
    259      -3.2749      0.00000
    260      -3.1674      0.00000
    261      -3.1601      0.00000
    262      -3.0643      0.00000
    263      -2.8035      0.00000
    264      -2.7801      0.00000
    265      -2.7778      0.00000
    266      -2.7748      0.00000
    267      -2.6845      0.00000
    268      -2.6706      0.00000
    269      -2.6486      0.00000
    270      -2.6431      0.00000
    271      -2.5866      0.00000
    272      -2.4476      0.00000
    273      -2.4369      0.00000
    274      -2.4338      0.00000
    275      -2.3679      0.00000
    276      -2.3670      0.00000
    277      -2.3519      0.00000
    278      -2.2470      0.00000
    279      -2.1799      0.00000
    280      -2.1466      0.00000
    281      -2.1134      0.00000
    282      -2.0920      0.00000
    283      -2.0719      0.00000
    284      -2.0332      0.00000
    285      -2.0316      0.00000
    286      -2.0183      0.00000
    287      -1.9516      0.00000
    288      -1.9470      0.00000
    289      -1.7798      0.00000
    290      -1.7733      0.00000
    291      -1.7364      0.00000
    292      -1.4824      0.00000
    293      -1.4802      0.00000
    294      -1.4529      0.00000
    295      -1.4096      0.00000
    296      -1.4016      0.00000
    297      -1.3939      0.00000
    298      -1.3460      0.00000
    299      -1.3288      0.00000
    300      -1.3216      0.00000
    301      -1.2377      0.00000
    302      -1.1739      0.00000
    303      -1.0990      0.00000
    304      -1.0659      0.00000
    305      -1.0615      0.00000
    306      -1.0289      0.00000
    307      -1.0266      0.00000
    308      -0.9574      0.00000
    309      -0.8806      0.00000
    310      -0.8593      0.00000
    311      -0.7553      0.00000
    312      -0.7396      0.00000
    313      -0.7367      0.00000
    314      -0.7036      0.00000
    315      -0.6883      0.00000
    316      -0.6871      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0252      2.00000
      2     -26.0165      2.00000
      3     -25.9759      2.00000
      4     -25.9691      2.00000
      5     -25.6392      2.00000
      6     -25.6327      2.00000
      7     -25.5949      2.00000
      8     -25.5873      2.00000
      9     -24.8070      2.00000
     10     -24.7996      2.00000
     11     -24.7610      2.00000
     12     -24.7538      2.00000
     13     -24.1713      2.00000
     14     -24.1642      2.00000
     15     -24.1258      2.00000
     16     -24.1185      2.00000
     17     -23.4857      2.00000
     18     -23.4785      2.00000
     19     -23.4401      2.00000
     20     -23.4329      2.00000
     21     -22.8171      2.00000
     22     -22.8100      2.00000
     23     -22.7716      2.00000
     24     -22.7643      2.00000
     25     -22.1409      2.00000
     26     -22.1337      2.00000
     27     -22.0953      2.00000
     28     -22.0880      2.00000
     29     -21.4742      2.00000
     30     -21.4671      2.00000
     31     -21.4286      2.00000
     32     -21.4214      2.00000
     33     -20.7815      2.00000
     34     -20.7743      2.00000
     35     -20.7358      2.00000
     36     -20.7286      2.00000
     37     -20.1726      2.00000
     38     -20.1656      2.00000
     39     -20.1272      2.00000
     40     -20.1198      2.00000
     41     -19.3528      2.00000
     42     -19.3413      2.00000
     43     -19.3011      2.00000
     44     -19.2983      2.00000
     45     -19.2842      2.00000
     46     -19.2835      2.00000
     47     -19.2557      2.00000
     48     -19.2453      2.00000
     49     -17.7391      2.00000
     50     -17.7372      2.00000
     51     -17.7338      2.00000
     52     -17.7333      2.00000
     53     -17.3760      2.00000
     54     -17.3747      2.00000
     55     -17.3730      2.00000
     56     -17.3710      2.00000
     57     -16.5274      2.00000
     58     -16.5254      2.00000
     59     -16.5107      2.00000
     60     -16.5027      2.00000
     61     -15.9273      2.00000
     62     -15.9253      2.00000
     63     -15.9091      2.00000
     64     -15.9007      2.00000
     65     -15.2294      2.00000
     66     -15.2272      2.00000
     67     -15.2117      2.00000
     68     -15.2031      2.00000
     69     -14.5664      2.00000
     70     -14.5642      2.00000
     71     -14.5485      2.00000
     72     -14.5399      2.00000
     73     -13.8888      2.00000
     74     -13.8866      2.00000
     75     -13.8710      2.00000
     76     -13.8624      2.00000
     77     -13.2215      2.00000
     78     -13.2193      2.00000
     79     -13.2038      2.00000
     80     -13.1952      2.00000
     81     -12.5328      2.00000
     82     -12.5306      2.00000
     83     -12.5170      2.00000
     84     -12.5084      2.00000
     85     -12.4999      2.00000
     86     -12.4937      2.00000
     87     -12.4068      2.00000
     88     -12.3841      2.00000
     89     -12.2826      2.00000
     90     -12.2326      2.00000
     91     -12.2080      2.00000
     92     -12.1639      2.00000
     93     -12.1158      2.00000
     94     -12.0951      2.00000
     95     -11.9487      2.00000
     96     -11.9244      2.00000
     97     -11.9231      2.00000
     98     -11.9089      2.00000
     99     -11.9069      2.00000
    100     -11.8995      2.00000
    101     -11.8906      2.00000
    102     -11.8825      2.00000
    103     -11.8026      2.00000
    104     -11.7976      2.00000
    105     -11.7372      2.00000
    106     -11.7316      2.00000
    107     -11.5606      2.00000
    108     -11.5361      2.00000
    109     -11.4932      2.00000
    110     -11.4888      2.00000
    111     -11.3995      2.00000
    112     -11.3306      2.00000
    113     -11.1688      2.00000
    114     -11.1652      2.00000
    115     -11.0883      2.00000
    116     -11.0635      2.00000
    117     -11.0577      2.00000
    118     -11.0540      2.00000
    119     -11.0327      2.00000
    120     -11.0221      2.00000
    121     -10.9631      2.00000
    122     -10.9049      2.00000
    123     -10.8403      2.00000
    124     -10.7914      2.00000
    125     -10.7903      2.00000
    126     -10.7886      2.00000
    127     -10.7730      2.00000
    128     -10.7642      2.00000
    129     -10.7373      2.00000
    130     -10.7141      2.00000
    131     -10.5522      2.00000
    132     -10.5227      2.00000
    133     -10.5225      2.00000
    134     -10.4816      2.00000
    135     -10.4477      2.00000
    136     -10.4169      2.00000
    137     -10.3247      2.00000
    138     -10.2675      2.00000
    139     -10.1640      2.00000
    140     -10.1238      2.00000
    141     -10.0731      2.00000
    142     -10.0560      2.00000
    143      -9.9199      2.00000
    144      -9.8480      2.00000
    145      -9.8368      2.00000
    146      -9.8353      2.00000
    147      -9.7609      2.00000
    148      -9.7322      2.00000
    149      -9.6370      2.00000
    150      -9.5804      2.00000
    151      -9.4897      2.00000
    152      -9.4471      2.00000
    153      -9.3957      2.00000
    154      -9.3768      2.00000
    155      -9.2317      2.00000
    156      -9.1687      2.00000
    157      -9.1679      2.00000
    158      -9.1603      2.00000
    159      -9.0935      2.00000
    160      -9.0642      2.00000
    161      -8.9689      2.00000
    162      -8.9123      2.00000
    163      -8.8170      2.00000
    164      -8.7753      2.00000
    165      -8.7240      2.00000
    166      -8.7058      2.00000
    167      -8.5638      2.00000
    168      -8.4921      2.00000
    169      -8.4897      2.00000
    170      -8.4883      2.00000
    171      -8.4136      2.00000
    172      -8.3847      2.00000
    173      -8.2915      2.00000
    174      -8.2351      2.00000
    175      -8.1433      2.00000
    176      -8.1010      2.00000
    177      -8.0501      2.00000
    178      -8.0313      2.00000
    179      -7.8871      2.00000
    180      -7.8313      2.00000
    181      -7.8312      2.00000
    182      -7.8160      2.00000
    183      -7.7578      2.00000
    184      -7.7282      2.00000
    185      -7.6279      2.00000
    186      -7.5709      2.00000
    187      -7.4719      2.00000
    188      -7.4307      2.00000
    189      -7.3784      2.00000
    190      -7.3611      2.00000
    191      -7.2213      2.00000
    192      -7.1491      2.00000
    193      -7.1145      2.00000
    194      -7.1115      2.00000
    195      -7.0354      2.00000
    196      -7.0064      2.00000
    197      -6.9221      2.00000
    198      -6.8688      2.00000
    199      -6.7919      2.00000
    200      -6.7479      2.00000
    201      -6.7009      2.00000
    202      -6.6789      2.00000
    203      -6.5372      2.00000
    204      -6.5343      2.00000
    205      -6.5285      2.00000
    206      -6.4724      2.00000
    207      -6.4690      2.00000
    208      -6.4335      2.00000
    209      -6.3296      2.00000
    210      -6.2729      2.00000
    211      -6.1306      2.00000
    212      -6.1007      2.00000
    213      -6.0461      2.00000
    214      -6.0384      2.00000
    215      -5.9233      2.00000
    216      -5.8497      2.00000
    217      -5.5613      2.00000
    218      -5.5490      2.00000
    219      -5.5033      2.00000
    220      -5.4794      2.00000
    221      -5.4396      2.00000
    222      -5.3975      2.00000
    223      -5.2661      2.00000
    224      -5.2417      2.00000
    225      -5.2402      2.00000
    226      -5.2038      2.00000
    227      -5.1231      2.00000
    228      -5.1077      2.00000
    229      -5.0983      2.00000
    230      -5.0945      2.00000
    231      -4.9533      2.00000
    232      -4.9072      2.00000
    233      -4.9059      2.00000
    234      -4.8921      2.00000
    235      -4.8450      2.00000
    236      -4.8151      2.00000
    237      -4.8045      2.00000
    238      -4.8002      2.00000
    239      -4.7948      2.00000
    240      -4.7938      2.00000
    241      -4.7499     -0.20142
    242      -4.7284      0.00000
    243      -4.5249      0.00000
    244      -4.4440      0.00000
    245      -4.4371      0.00000
    246      -4.3626      0.00000
    247      -4.1351      0.00000
    248      -4.1227      0.00000
    249      -3.9629      0.00000
    250      -3.8246      0.00000
    251      -3.7342      0.00000
    252      -3.6866      0.00000
    253      -3.6853      0.00000
    254      -3.6853      0.00000
    255      -3.5431      0.00000
    256      -3.5416      0.00000
    257      -3.5138      0.00000
    258      -3.5135      0.00000
    259      -3.3079      0.00000
    260      -3.0961      0.00000
    261      -3.0218      0.00000
    262      -2.9734      0.00000
    263      -2.8990      0.00000
    264      -2.8900      0.00000
    265      -2.8461      0.00000
    266      -2.8163      0.00000
    267      -2.7469      0.00000
    268      -2.7389      0.00000
    269      -2.7237      0.00000
    270      -2.6943      0.00000
    271      -2.6160      0.00000
    272      -2.4871      0.00000
    273      -2.4135      0.00000
    274      -2.4110      0.00000
    275      -2.3577      0.00000
    276      -2.3023      0.00000
    277      -2.2767      0.00000
    278      -2.2482      0.00000
    279      -2.2413      0.00000
    280      -2.2097      0.00000
    281      -2.1090      0.00000
    282      -2.0872      0.00000
    283      -2.0659      0.00000
    284      -2.0234      0.00000
    285      -1.8875      0.00000
    286      -1.8687      0.00000
    287      -1.8093      0.00000
    288      -1.7709      0.00000
    289      -1.7061      0.00000
    290      -1.6526      0.00000
    291      -1.5913      0.00000
    292      -1.5618      0.00000
    293      -1.5618      0.00000
    294      -1.4450      0.00000
    295      -1.4328      0.00000
    296      -1.4053      0.00000
    297      -1.3847      0.00000
    298      -1.3769      0.00000
    299      -1.3400      0.00000
    300      -1.3069      0.00000
    301      -1.2804      0.00000
    302      -1.1655      0.00000
    303      -1.1592      0.00000
    304      -1.0933      0.00000
    305      -1.0512      0.00000
    306      -1.0131      0.00000
    307      -0.9863      0.00000
    308      -0.9611      0.00000
    309      -0.9100      0.00000
    310      -0.8932      0.00000
    311      -0.7585      0.00000
    312      -0.7453      0.00000
    313      -0.7448      0.00000
    314      -0.7345      0.00000
    315      -0.7265      0.00000
    316      -0.6863      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0226      2.00000
      2     -26.0186      2.00000
      3     -25.9774      2.00000
      4     -25.9680      2.00000
      5     -25.6406      2.00000
      6     -25.6316      2.00000
      7     -25.5942      2.00000
      8     -25.5877      2.00000
      9     -24.8066      2.00000
     10     -24.7999      2.00000
     11     -24.7613      2.00000
     12     -24.7535      2.00000
     13     -24.1714      2.00000
     14     -24.1641      2.00000
     15     -24.1258      2.00000
     16     -24.1184      2.00000
     17     -23.4857      2.00000
     18     -23.4786      2.00000
     19     -23.4402      2.00000
     20     -23.4327      2.00000
     21     -22.8172      2.00000
     22     -22.8100      2.00000
     23     -22.7716      2.00000
     24     -22.7642      2.00000
     25     -22.1409      2.00000
     26     -22.1337      2.00000
     27     -22.0954      2.00000
     28     -22.0879      2.00000
     29     -21.4743      2.00000
     30     -21.4671      2.00000
     31     -21.4287      2.00000
     32     -21.4212      2.00000
     33     -20.7814      2.00000
     34     -20.7745      2.00000
     35     -20.7360      2.00000
     36     -20.7284      2.00000
     37     -20.1730      2.00000
     38     -20.1653      2.00000
     39     -20.1271      2.00000
     40     -20.1199      2.00000
     41     -19.3492      2.00000
     42     -19.3415      2.00000
     43     -19.3085      2.00000
     44     -19.2965      2.00000
     45     -19.2924      2.00000
     46     -19.2747      2.00000
     47     -19.2514      2.00000
     48     -19.2478      2.00000
     49     -17.7392      2.00000
     50     -17.7375      2.00000
     51     -17.7337      2.00000
     52     -17.7336      2.00000
     53     -17.3803      2.00000
     54     -17.3792      2.00000
     55     -17.3681      2.00000
     56     -17.3664      2.00000
     57     -16.5356      2.00000
     58     -16.5178      2.00000
     59     -16.5110      2.00000
     60     -16.5019      2.00000
     61     -15.9362      2.00000
     62     -15.9171      2.00000
     63     -15.9090      2.00000
     64     -15.9000      2.00000
     65     -15.2382      2.00000
     66     -15.2192      2.00000
     67     -15.2116      2.00000
     68     -15.2025      2.00000
     69     -14.5751      2.00000
     70     -14.5561      2.00000
     71     -14.5484      2.00000
     72     -14.5393      2.00000
     73     -13.8976      2.00000
     74     -13.8786      2.00000
     75     -13.8709      2.00000
     76     -13.8618      2.00000
     77     -13.2302      2.00000
     78     -13.2112      2.00000
     79     -13.2037      2.00000
     80     -13.1946      2.00000
     81     -12.5415      2.00000
     82     -12.5225      2.00000
     83     -12.5176      2.00000
     84     -12.5064      2.00000
     85     -12.5041      2.00000
     86     -12.4750      2.00000
     87     -12.3948      2.00000
     88     -12.3676      2.00000
     89     -12.2919      2.00000
     90     -12.2590      2.00000
     91     -12.2240      2.00000
     92     -12.1502      2.00000
     93     -12.1235      2.00000
     94     -12.0948      2.00000
     95     -11.9639      2.00000
     96     -11.9273      2.00000
     97     -11.9176      2.00000
     98     -11.9121      2.00000
     99     -11.8973      2.00000
    100     -11.8948      2.00000
    101     -11.8907      2.00000
    102     -11.8818      2.00000
    103     -11.8044      2.00000
    104     -11.8029      2.00000
    105     -11.7331      2.00000
    106     -11.7326      2.00000
    107     -11.5650      2.00000
    108     -11.5430      2.00000
    109     -11.5071      2.00000
    110     -11.4655      2.00000
    111     -11.3943      2.00000
    112     -11.3245      2.00000
    113     -11.1909      2.00000
    114     -11.1384      2.00000
    115     -11.0901      2.00000
    116     -11.0662      2.00000
    117     -11.0562      2.00000
    118     -11.0456      2.00000
    119     -11.0312      2.00000
    120     -11.0231      2.00000
    121     -10.9596      2.00000
    122     -10.9111      2.00000
    123     -10.8634      2.00000
    124     -10.8003      2.00000
    125     -10.7810      2.00000
    126     -10.7737      2.00000
    127     -10.7721      2.00000
    128     -10.7709      2.00000
    129     -10.7649      2.00000
    130     -10.6781      2.00000
    131     -10.5534      2.00000
    132     -10.5480      2.00000
    133     -10.4982      2.00000
    134     -10.4770      2.00000
    135     -10.4471      2.00000
    136     -10.4175      2.00000
    137     -10.3271      2.00000
    138     -10.2698      2.00000
    139     -10.1793      2.00000
    140     -10.1135      2.00000
    141     -10.1023      2.00000
    142     -10.0243      2.00000
    143      -9.9190      2.00000
    144      -9.8618      2.00000
    145      -9.8436      2.00000
    146      -9.8093      2.00000
    147      -9.7625      2.00000
    148      -9.7291      2.00000
    149      -9.6372      2.00000
    150      -9.5840      2.00000
    151      -9.5069      2.00000
    152      -9.4343      2.00000
    153      -9.4267      2.00000
    154      -9.3439      2.00000
    155      -9.2315      2.00000
    156      -9.1941      2.00000
    157      -9.1558      2.00000
    158      -9.1421      2.00000
    159      -9.0948      2.00000
    160      -9.0621      2.00000
    161      -8.9698      2.00000
    162      -8.9154      2.00000
    163      -8.8336      2.00000
    164      -8.7634      2.00000
    165      -8.7544      2.00000
    166      -8.6733      2.00000
    167      -8.5634      2.00000
    168      -8.5149      2.00000
    169      -8.4877      2.00000
    170      -8.4624      2.00000
    171      -8.4151      2.00000
    172      -8.3819      2.00000
    173      -8.2921      2.00000
    174      -8.2384      2.00000
    175      -8.1604      2.00000
    176      -8.0885      2.00000
    177      -8.0808      2.00000
    178      -7.9987      2.00000
    179      -7.8868      2.00000
    180      -7.8566      2.00000
    181      -7.8114      2.00000
    182      -7.8053      2.00000
    183      -7.7589      2.00000
    184      -7.7266      2.00000
    185      -7.6289      2.00000
    186      -7.5741      2.00000
    187      -7.4877      2.00000
    188      -7.4195      2.00000
    189      -7.4087      2.00000
    190      -7.3287      2.00000
    191      -7.2208      2.00000
    192      -7.1450      2.00000
    193      -7.1394      2.00000
    194      -7.0851      2.00000
    195      -7.0372      2.00000
    196      -7.0014      2.00000
    197      -6.9225      2.00000
    198      -6.8716      2.00000
    199      -6.8115      2.00000
    200      -6.7331      2.00000
    201      -6.7317      2.00000
    202      -6.6476      2.00000
    203      -6.5574      2.00000
    204      -6.5280      2.00000
    205      -6.5145      2.00000
    206      -6.4816      2.00000
    207      -6.4461      2.00000
    208      -6.4452      2.00000
    209      -6.3343      2.00000
    210      -6.2737      2.00000
    211      -6.1372      2.00000
    212      -6.0999      2.00000
    213      -6.0704      2.00000
    214      -6.0102      2.00000
    215      -5.9217      2.00000
    216      -5.8465      2.00000
    217      -5.5880      2.00000
    218      -5.5299      2.00000
    219      -5.5094      2.00000
    220      -5.4410      2.00000
    221      -5.4338      2.00000
    222      -5.4009      2.00000
    223      -5.3101      2.00000
    224      -5.2603      2.00000
    225      -5.2258      2.00000
    226      -5.2101      2.00000
    227      -5.1227      2.00000
    228      -5.1186      2.00000
    229      -5.0977      2.00000
    230      -5.0775      2.00000
    231      -4.9304      2.00000
    232      -4.9085      2.00000
    233      -4.9084      2.00000
    234      -4.9036      2.00000
    235      -4.8426      2.00000
    236      -4.8359      2.00000
    237      -4.8247      2.00000
    238      -4.7991      2.00000
    239      -4.7947      2.00000
    240      -4.7914      2.00000
    241      -4.7900      1.44773
    242      -4.6445      0.00000
    243      -4.5721      0.00000
    244      -4.4540      0.00000
    245      -4.3627      0.00000
    246      -4.3004      0.00000
    247      -4.1756      0.00000
    248      -4.1587      0.00000
    249      -4.0743      0.00000
    250      -3.7970      0.00000
    251      -3.7255      0.00000
    252      -3.7229      0.00000
    253      -3.6325      0.00000
    254      -3.6317      0.00000
    255      -3.5268      0.00000
    256      -3.5120      0.00000
    257      -3.4933      0.00000
    258      -3.4675      0.00000
    259      -3.2857      0.00000
    260      -3.1067      0.00000
    261      -3.0683      0.00000
    262      -2.9801      0.00000
    263      -2.9195      0.00000
    264      -2.9055      0.00000
    265      -2.8681      0.00000
    266      -2.8287      0.00000
    267      -2.7052      0.00000
    268      -2.6840      0.00000
    269      -2.6721      0.00000
    270      -2.6099      0.00000
    271      -2.5754      0.00000
    272      -2.5722      0.00000
    273      -2.4854      0.00000
    274      -2.4421      0.00000
    275      -2.3369      0.00000
    276      -2.3316      0.00000
    277      -2.3204      0.00000
    278      -2.2384      0.00000
    279      -2.1795      0.00000
    280      -2.1401      0.00000
    281      -2.1257      0.00000
    282      -2.1166      0.00000
    283      -2.0935      0.00000
    284      -2.0085      0.00000
    285      -1.9530      0.00000
    286      -1.9275      0.00000
    287      -1.9099      0.00000
    288      -1.8529      0.00000
    289      -1.8398      0.00000
    290      -1.8095      0.00000
    291      -1.7773      0.00000
    292      -1.6379      0.00000
    293      -1.5762      0.00000
    294      -1.5734      0.00000
    295      -1.5007      0.00000
    296      -1.4616      0.00000
    297      -1.4460      0.00000
    298      -1.3280      0.00000
    299      -1.3154      0.00000
    300      -1.2860      0.00000
    301      -1.2666      0.00000
    302      -1.1602      0.00000
    303      -1.1542      0.00000
    304      -1.1361      0.00000
    305      -1.0167      0.00000
    306      -0.9940      0.00000
    307      -0.9707      0.00000
    308      -0.9677      0.00000
    309      -0.9088      0.00000
    310      -0.8589      0.00000
    311      -0.8096      0.00000
    312      -0.8078      0.00000
    313      -0.7673      0.00000
    314      -0.7346      0.00000
    315      -0.6945      0.00000
    316      -0.6571      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0267      2.00000
      2     -26.0092      2.00000
      3     -25.9877      2.00000
      4     -25.9631      2.00000
      5     -25.6456      2.00000
      6     -25.6227      2.00000
      7     -25.6030      2.00000
      8     -25.5829      2.00000
      9     -24.8111      2.00000
     10     -24.7909      2.00000
     11     -24.7706      2.00000
     12     -24.7488      2.00000
     13     -24.1761      2.00000
     14     -24.1551      2.00000
     15     -24.1349      2.00000
     16     -24.1136      2.00000
     17     -23.4903      2.00000
     18     -23.4696      2.00000
     19     -23.4494      2.00000
     20     -23.4279      2.00000
     21     -22.8218      2.00000
     22     -22.8010      2.00000
     23     -22.7808      2.00000
     24     -22.7594      2.00000
     25     -22.1455      2.00000
     26     -22.1247      2.00000
     27     -22.1045      2.00000
     28     -22.0831      2.00000
     29     -21.4789      2.00000
     30     -21.4580      2.00000
     31     -21.4379      2.00000
     32     -21.4165      2.00000
     33     -20.7860      2.00000
     34     -20.7654      2.00000
     35     -20.7452      2.00000
     36     -20.7237      2.00000
     37     -20.1777      2.00000
     38     -20.1563      2.00000
     39     -20.1362      2.00000
     40     -20.1151      2.00000
     41     -19.3417      2.00000
     42     -19.3405      2.00000
     43     -19.3199      2.00000
     44     -19.3047      2.00000
     45     -19.2883      2.00000
     46     -19.2674      2.00000
     47     -19.2524      2.00000
     48     -19.2471      2.00000
     49     -17.7408      2.00000
     50     -17.7359      2.00000
     51     -17.7342      2.00000
     52     -17.7339      2.00000
     53     -17.3822      2.00000
     54     -17.3811      2.00000
     55     -17.3653      2.00000
     56     -17.3644      2.00000
     57     -16.5399      2.00000
     58     -16.5125      2.00000
     59     -16.5102      2.00000
     60     -16.5039      2.00000
     61     -15.9409      2.00000
     62     -15.9114      2.00000
     63     -15.9078      2.00000
     64     -15.9021      2.00000
     65     -15.2427      2.00000
     66     -15.2137      2.00000
     67     -15.2104      2.00000
     68     -15.2047      2.00000
     69     -14.5797      2.00000
     70     -14.5506      2.00000
     71     -14.5471      2.00000
     72     -14.5415      2.00000
     73     -13.9021      2.00000
     74     -13.8731      2.00000
     75     -13.8696      2.00000
     76     -13.8640      2.00000
     77     -13.2348      2.00000
     78     -13.2058      2.00000
     79     -13.2024      2.00000
     80     -13.1968      2.00000
     81     -12.5460      2.00000
     82     -12.5170      2.00000
     83     -12.5149      2.00000
     84     -12.5081      2.00000
     85     -12.4975      2.00000
     86     -12.4412      2.00000
     87     -12.3841      2.00000
     88     -12.3825      2.00000
     89     -12.3072      2.00000
     90     -12.2829      2.00000
     91     -12.2134      2.00000
     92     -12.1277      2.00000
     93     -12.1065      2.00000
     94     -12.0690      2.00000
     95     -11.9728      2.00000
     96     -11.9607      2.00000
     97     -11.9605      2.00000
     98     -11.9218      2.00000
     99     -11.8929      2.00000
    100     -11.8898      2.00000
    101     -11.8837      2.00000
    102     -11.8818      2.00000
    103     -11.8765      2.00000
    104     -11.8248      2.00000
    105     -11.6882      2.00000
    106     -11.6662      2.00000
    107     -11.5700      2.00000
    108     -11.5488      2.00000
    109     -11.5088      2.00000
    110     -11.4571      2.00000
    111     -11.4491      2.00000
    112     -11.2750      2.00000
    113     -11.2072      2.00000
    114     -11.1098      2.00000
    115     -11.0879      2.00000
    116     -11.0703      2.00000
    117     -11.0677      2.00000
    118     -11.0402      2.00000
    119     -11.0288      2.00000
    120     -11.0276      2.00000
    121     -10.9927      2.00000
    122     -10.8575      2.00000
    123     -10.8575      2.00000
    124     -10.8053      2.00000
    125     -10.7819      2.00000
    126     -10.7766      2.00000
    127     -10.7683      2.00000
    128     -10.7676      2.00000
    129     -10.7675      2.00000
    130     -10.6572      2.00000
    131     -10.6392      2.00000
    132     -10.5684      2.00000
    133     -10.4757      2.00000
    134     -10.4471      2.00000
    135     -10.4335      2.00000
    136     -10.4245      2.00000
    137     -10.3628      2.00000
    138     -10.2094      2.00000
    139     -10.1755      2.00000
    140     -10.1125      2.00000
    141     -10.1115      2.00000
    142     -10.0066      2.00000
    143     -10.0001      2.00000
    144      -9.8812      2.00000
    145      -9.7932      2.00000
    146      -9.7845      2.00000
    147      -9.7605      2.00000
    148      -9.7436      2.00000
    149      -9.6706      2.00000
    150      -9.5254      2.00000
    151      -9.5023      2.00000
    152      -9.4360      2.00000
    153      -9.4323      2.00000
    154      -9.3256      2.00000
    155      -9.3142      2.00000
    156      -9.2137      2.00000
    157      -9.1181      2.00000
    158      -9.1057      2.00000
    159      -9.0925      2.00000
    160      -9.0770      2.00000
    161      -9.0037      2.00000
    162      -8.8561      2.00000
    163      -8.8292      2.00000
    164      -8.7638      2.00000
    165      -8.7618      2.00000
    166      -8.6553      2.00000
    167      -8.6457      2.00000
    168      -8.5346      2.00000
    169      -8.4378      2.00000
    170      -8.4375      2.00000
    171      -8.4130      2.00000
    172      -8.3966      2.00000
    173      -8.3255      2.00000
    174      -8.1798      2.00000
    175      -8.1558      2.00000
    176      -8.0898      2.00000
    177      -8.0866      2.00000
    178      -7.9805      2.00000
    179      -7.9691      2.00000
    180      -7.8757      2.00000
    181      -7.7820      2.00000
    182      -7.7623      2.00000
    183      -7.7557      2.00000
    184      -7.7416      2.00000
    185      -7.6633      2.00000
    186      -7.5138      2.00000
    187      -7.4834      2.00000
    188      -7.4187      2.00000
    189      -7.4182      2.00000
    190      -7.3109      2.00000
    191      -7.3033      2.00000
    192      -7.1601      2.00000
    193      -7.0949      2.00000
    194      -7.0585      2.00000
    195      -7.0347      2.00000
    196      -7.0158      2.00000
    197      -6.9533      2.00000
    198      -6.8185      2.00000
    199      -6.8069      2.00000
    200      -6.7377      2.00000
    201      -6.7300      2.00000
    202      -6.6300      2.00000
    203      -6.6085      2.00000
    204      -6.5738      2.00000
    205      -6.4969      2.00000
    206      -6.4765      2.00000
    207      -6.4616      2.00000
    208      -6.3989      2.00000
    209      -6.3707      2.00000
    210      -6.2076      2.00000
    211      -6.1352      2.00000
    212      -6.1032      2.00000
    213      -6.0808      2.00000
    214      -6.0021      2.00000
    215      -5.9941      2.00000
    216      -5.7959      2.00000
    217      -5.6119      2.00000
    218      -5.5398      2.00000
    219      -5.4725      2.00000
    220      -5.4548      2.00000
    221      -5.4123      2.00000
    222      -5.3696      2.00000
    223      -5.3438      2.00000
    224      -5.2631      2.00000
    225      -5.2298      2.00000
    226      -5.2287      2.00000
    227      -5.1652      2.00000
    228      -5.1095      2.00000
    229      -5.0866      2.00000
    230      -5.0523      2.00000
    231      -4.9750      2.00000
    232      -4.9089      2.00000
    233      -4.8972      2.00000
    234      -4.8972      2.00000
    235      -4.8665      2.00000
    236      -4.8650      2.00000
    237      -4.8308      2.00000
    238      -4.7929      2.00000
    239      -4.7906      2.00000
    240      -4.7859      2.00000
    241      -4.7690     -0.01824
    242      -4.5974      0.00000
    243      -4.5255      0.00000
    244      -4.5211      0.00000
    245      -4.3213      0.00000
    246      -4.2438      0.00000
    247      -4.2345      0.00000
    248      -4.2266      0.00000
    249      -4.0521      0.00000
    250      -3.8354      0.00000
    251      -3.8219      0.00000
    252      -3.7433      0.00000
    253      -3.5932      0.00000
    254      -3.5475      0.00000
    255      -3.4850      0.00000
    256      -3.4751      0.00000
    257      -3.3945      0.00000
    258      -3.3438      0.00000
    259      -3.2364      0.00000
    260      -3.1530      0.00000
    261      -3.1162      0.00000
    262      -3.0222      0.00000
    263      -2.9878      0.00000
    264      -2.8371      0.00000
    265      -2.8008      0.00000
    266      -2.7868      0.00000
    267      -2.7246      0.00000
    268      -2.6286      0.00000
    269      -2.6217      0.00000
    270      -2.5711      0.00000
    271      -2.5647      0.00000
    272      -2.5584      0.00000
    273      -2.5244      0.00000
    274      -2.4769      0.00000
    275      -2.4460      0.00000
    276      -2.3802      0.00000
    277      -2.3763      0.00000
    278      -2.3089      0.00000
    279      -2.2433      0.00000
    280      -2.2422      0.00000
    281      -2.2366      0.00000
    282      -2.1794      0.00000
    283      -2.1495      0.00000
    284      -2.0914      0.00000
    285      -2.0091      0.00000
    286      -1.9241      0.00000
    287      -1.9154      0.00000
    288      -1.8996      0.00000
    289      -1.8788      0.00000
    290      -1.8443      0.00000
    291      -1.7913      0.00000
    292      -1.7514      0.00000
    293      -1.6813      0.00000
    294      -1.6786      0.00000
    295      -1.5050      0.00000
    296      -1.4794      0.00000
    297      -1.4397      0.00000
    298      -1.4006      0.00000
    299      -1.3250      0.00000
    300      -1.3073      0.00000
    301      -1.2331      0.00000
    302      -1.2264      0.00000
    303      -1.1824      0.00000
    304      -1.1623      0.00000
    305      -1.1011      0.00000
    306      -1.0394      0.00000
    307      -1.0081      0.00000
    308      -0.8491      0.00000
    309      -0.8101      0.00000
    310      -0.7817      0.00000
    311      -0.7699      0.00000
    312      -0.7506      0.00000
    313      -0.7465      0.00000
    314      -0.6621      0.00000
    315      -0.6477      0.00000
    316      -0.6389      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0288      2.00000
      2     -25.9984      2.00000
      3     -25.9979      2.00000
      4     -25.9616      2.00000
      5     -25.6469      2.00000
      6     -25.6132      2.00000
      7     -25.6128      2.00000
      8     -25.5812      2.00000
      9     -24.8128      2.00000
     10     -24.7807      2.00000
     11     -24.7807      2.00000
     12     -24.7472      2.00000
     13     -24.1776      2.00000
     14     -24.1451      2.00000
     15     -24.1450      2.00000
     16     -24.1120      2.00000
     17     -23.4919      2.00000
     18     -23.4595      2.00000
     19     -23.4595      2.00000
     20     -23.4263      2.00000
     21     -22.8234      2.00000
     22     -22.7909      2.00000
     23     -22.7909      2.00000
     24     -22.7578      2.00000
     25     -22.1471      2.00000
     26     -22.1147      2.00000
     27     -22.1146      2.00000
     28     -22.0815      2.00000
     29     -21.4805      2.00000
     30     -21.4480      2.00000
     31     -21.4479      2.00000
     32     -21.4149      2.00000
     33     -20.7876      2.00000
     34     -20.7553      2.00000
     35     -20.7553      2.00000
     36     -20.7221      2.00000
     37     -20.1792      2.00000
     38     -20.1464      2.00000
     39     -20.1462      2.00000
     40     -20.1134      2.00000
     41     -19.3459      2.00000
     42     -19.3303      2.00000
     43     -19.3280      2.00000
     44     -19.3032      2.00000
     45     -19.2880      2.00000
     46     -19.2625      2.00000
     47     -19.2598      2.00000
     48     -19.2445      2.00000
     49     -17.7413      2.00000
     50     -17.7346      2.00000
     51     -17.7345      2.00000
     52     -17.7344      2.00000
     53     -17.3813      2.00000
     54     -17.3799      2.00000
     55     -17.3660      2.00000
     56     -17.3658      2.00000
     57     -16.5390      2.00000
     58     -16.5101      2.00000
     59     -16.5094      2.00000
     60     -16.5081      2.00000
     61     -15.9399      2.00000
     62     -15.9089      2.00000
     63     -15.9079      2.00000
     64     -15.9056      2.00000
     65     -15.2417      2.00000
     66     -15.2114      2.00000
     67     -15.2104      2.00000
     68     -15.2081      2.00000
     69     -14.5787      2.00000
     70     -14.5482      2.00000
     71     -14.5472      2.00000
     72     -14.5448      2.00000
     73     -13.9011      2.00000
     74     -13.8707      2.00000
     75     -13.8697      2.00000
     76     -13.8673      2.00000
     77     -13.2338      2.00000
     78     -13.2035      2.00000
     79     -13.2024      2.00000
     80     -13.2002      2.00000
     81     -12.5450      2.00000
     82     -12.5148      2.00000
     83     -12.5137      2.00000
     84     -12.5122      2.00000
     85     -12.4924      2.00000
     86     -12.4356      2.00000
     87     -12.4134      2.00000
     88     -12.3790      2.00000
     89     -12.3322      2.00000
     90     -12.2378      2.00000
     91     -12.2112      2.00000
     92     -12.1231      2.00000
     93     -12.0547      2.00000
     94     -12.0401      2.00000
     95     -12.0355      2.00000
     96     -11.9857      2.00000
     97     -11.9377      2.00000
     98     -11.9295      2.00000
     99     -11.9209      2.00000
    100     -11.8900      2.00000
    101     -11.8890      2.00000
    102     -11.8877      2.00000
    103     -11.8820      2.00000
    104     -11.8357      2.00000
    105     -11.6721      2.00000
    106     -11.5973      2.00000
    107     -11.5925      2.00000
    108     -11.5515      2.00000
    109     -11.5031      2.00000
    110     -11.5007      2.00000
    111     -11.4505      2.00000
    112     -11.2595      2.00000
    113     -11.2092      2.00000
    114     -11.0982      2.00000
    115     -11.0908      2.00000
    116     -11.0832      2.00000
    117     -11.0692      2.00000
    118     -11.0360      2.00000
    119     -11.0358      2.00000
    120     -11.0260      2.00000
    121     -11.0044      2.00000
    122     -10.8358      2.00000
    123     -10.8264      2.00000
    124     -10.8042      2.00000
    125     -10.7800      2.00000
    126     -10.7750      2.00000
    127     -10.7728      2.00000
    128     -10.7661      2.00000
    129     -10.7260      2.00000
    130     -10.7254      2.00000
    131     -10.6640      2.00000
    132     -10.5689      2.00000
    133     -10.4622      2.00000
    134     -10.4584      2.00000
    135     -10.4415      2.00000
    136     -10.4072      2.00000
    137     -10.3739      2.00000
    138     -10.1654      2.00000
    139     -10.1593      2.00000
    140     -10.1220      2.00000
    141     -10.0788      2.00000
    142     -10.0774      2.00000
    143     -10.0117      2.00000
    144      -9.8828      2.00000
    145      -9.7778      2.00000
    146      -9.7724      2.00000
    147      -9.7671      2.00000
    148      -9.7536      2.00000
    149      -9.6813      2.00000
    150      -9.4882      2.00000
    151      -9.4813      2.00000
    152      -9.4427      2.00000
    153      -9.3959      2.00000
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    160      -9.0823      2.00000
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    164      -8.7719      2.00000
    165      -8.7264      2.00000
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    167      -8.6607      2.00000
    168      -8.5362      2.00000
    169      -8.4255      2.00000
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    179      -7.9860      2.00000
    180      -7.8768      2.00000
    181      -7.7700      2.00000
    182      -7.7651      2.00000
    183      -7.7545      2.00000
    184      -7.7410      2.00000
    185      -7.6740      2.00000
    186      -7.4717      2.00000
    187      -7.4650      2.00000
    188      -7.4281      2.00000
    189      -7.3836      2.00000
    190      -7.3828      2.00000
    191      -7.3161      2.00000
    192      -7.1622      2.00000
    193      -7.0788      2.00000
    194      -7.0461      2.00000
    195      -7.0401      2.00000
    196      -7.0286      2.00000
    197      -6.9632      2.00000
    198      -6.7902      2.00000
    199      -6.7829      2.00000
    200      -6.7409      2.00000
    201      -6.6903      2.00000
    202      -6.6896      2.00000
    203      -6.6359      2.00000
    204      -6.5745      2.00000
    205      -6.4861      2.00000
    206      -6.4833      2.00000
    207      -6.4703      2.00000
    208      -6.3824      2.00000
    209      -6.3809      2.00000
    210      -6.1427      2.00000
    211      -6.1373      2.00000
    212      -6.1098      2.00000
    213      -6.0692      2.00000
    214      -6.0681      2.00000
    215      -5.9967      2.00000
    216      -5.7793      2.00000
    217      -5.6167      2.00000
    218      -5.5366      2.00000
    219      -5.4828      2.00000
    220      -5.4494      2.00000
    221      -5.4345      2.00000
    222      -5.3397      2.00000
    223      -5.3389      2.00000
    224      -5.2343      2.00000
    225      -5.2329      2.00000
    226      -5.2255      2.00000
    227      -5.2048      2.00000
    228      -5.1068      2.00000
    229      -5.0824      2.00000
    230      -5.0233      2.00000
    231      -5.0204      2.00000
    232      -4.9087      2.00000
    233      -4.8957      2.00000
    234      -4.8878      2.00000
    235      -4.8857      2.00000
    236      -4.8475      2.00000
    237      -4.8301      2.00000
    238      -4.8015      2.00000
    239      -4.7856      2.00000
    240      -4.7837      1.99554
    241      -4.7625     -0.12100
    242      -4.5788      0.00000
    243      -4.5569      0.00000
    244      -4.4492      0.00000
    245      -4.4375      0.00000
    246      -4.2493      0.00000
    247      -4.2275      0.00000
    248      -4.2272      0.00000
    249      -3.9141      0.00000
    250      -3.8725      0.00000
    251      -3.8489      0.00000
    252      -3.7384      0.00000
    253      -3.6049      0.00000
    254      -3.5335      0.00000
    255      -3.5018      0.00000
    256      -3.5016      0.00000
    257      -3.4584      0.00000
    258      -3.3283      0.00000
    259      -3.3169      0.00000
    260      -3.0578      0.00000
    261      -2.9970      0.00000
    262      -2.9054      0.00000
    263      -2.8948      0.00000
    264      -2.8354      0.00000
    265      -2.8237      0.00000
    266      -2.8127      0.00000
    267      -2.7567      0.00000
    268      -2.7373      0.00000
    269      -2.6810      0.00000
    270      -2.6737      0.00000
    271      -2.6194      0.00000
    272      -2.5878      0.00000
    273      -2.5702      0.00000
    274      -2.5569      0.00000
    275      -2.3829      0.00000
    276      -2.3790      0.00000
    277      -2.3523      0.00000
    278      -2.3521      0.00000
    279      -2.2089      0.00000
    280      -2.1522      0.00000
    281      -2.1141      0.00000
    282      -2.0965      0.00000
    283      -2.0821      0.00000
    284      -2.0662      0.00000
    285      -2.0543      0.00000
    286      -2.0134      0.00000
    287      -1.9351      0.00000
    288      -1.9244      0.00000
    289      -1.9191      0.00000
    290      -1.8726      0.00000
    291      -1.8057      0.00000
    292      -1.7098      0.00000
    293      -1.6630      0.00000
    294      -1.5185      0.00000
    295      -1.4793      0.00000
    296      -1.4768      0.00000
    297      -1.4419      0.00000
    298      -1.3987      0.00000
    299      -1.3849      0.00000
    300      -1.3777      0.00000
    301      -1.2496      0.00000
    302      -1.2428      0.00000
    303      -1.1545      0.00000
    304      -1.0985      0.00000
    305      -1.0898      0.00000
    306      -1.0363      0.00000
    307      -0.9632      0.00000
    308      -0.9499      0.00000
    309      -0.8181      0.00000
    310      -0.7619      0.00000
    311      -0.7316      0.00000
    312      -0.7150      0.00000
    313      -0.7061      0.00000
    314      -0.6761      0.00000
    315      -0.5899      0.00000
    316      -0.5711      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0284      2.00000
      2     -26.0083      2.00000
      3     -25.9862      2.00000
      4     -25.9636      2.00000
      5     -25.6446      2.00000
      6     -25.6231      2.00000
      7     -25.6037      2.00000
      8     -25.5828      2.00000
      9     -24.8113      2.00000
     10     -24.7907      2.00000
     11     -24.7704      2.00000
     12     -24.7489      2.00000
     13     -24.1760      2.00000
     14     -24.1551      2.00000
     15     -24.1350      2.00000
     16     -24.1137      2.00000
     17     -23.4903      2.00000
     18     -23.4695      2.00000
     19     -23.4494      2.00000
     20     -23.4280      2.00000
     21     -22.8218      2.00000
     22     -22.8009      2.00000
     23     -22.7808      2.00000
     24     -22.7595      2.00000
     25     -22.1455      2.00000
     26     -22.1247      2.00000
     27     -22.1045      2.00000
     28     -22.0832      2.00000
     29     -21.4788      2.00000
     30     -21.4580      2.00000
     31     -21.4379      2.00000
     32     -21.4166      2.00000
     33     -20.7861      2.00000
     34     -20.7653      2.00000
     35     -20.7451      2.00000
     36     -20.7238      2.00000
     37     -20.1774      2.00000
     38     -20.1563      2.00000
     39     -20.1364      2.00000
     40     -20.1151      2.00000
     41     -19.3511      2.00000
     42     -19.3377      2.00000
     43     -19.3138      2.00000
     44     -19.2947      2.00000
     45     -19.2912      2.00000
     46     -19.2704      2.00000
     47     -19.2590      2.00000
     48     -19.2441      2.00000
     49     -17.7406      2.00000
     50     -17.7356      2.00000
     51     -17.7341      2.00000
     52     -17.7336      2.00000
     53     -17.3779      2.00000
     54     -17.3761      2.00000
     55     -17.3705      2.00000
     56     -17.3695      2.00000
     57     -16.5334      2.00000
     58     -16.5178      2.00000
     59     -16.5099      2.00000
     60     -16.5053      2.00000
     61     -15.9340      2.00000
     62     -15.9168      2.00000
     63     -15.9086      2.00000
     64     -15.9029      2.00000
     65     -15.2357      2.00000
     66     -15.2192      2.00000
     67     -15.2112      2.00000
     68     -15.2054      2.00000
     69     -14.5727      2.00000
     70     -14.5561      2.00000
     71     -14.5480      2.00000
     72     -14.5421      2.00000
     73     -13.8952      2.00000
     74     -13.8786      2.00000
     75     -13.8706      2.00000
     76     -13.8646      2.00000
     77     -13.2278      2.00000
     78     -13.2113      2.00000
     79     -13.2033      2.00000
     80     -13.1975      2.00000
     81     -12.5391      2.00000
     82     -12.5226      2.00000
     83     -12.5151      2.00000
     84     -12.5104      2.00000
     85     -12.4959      2.00000
     86     -12.4771      2.00000
     87     -12.4093      2.00000
     88     -12.3838      2.00000
     89     -12.3210      2.00000
     90     -12.2123      2.00000
     91     -12.1720      2.00000
     92     -12.1704      2.00000
     93     -12.0877      2.00000
     94     -12.0857      2.00000
     95     -11.9628      2.00000
     96     -11.9487      2.00000
     97     -11.9481      2.00000
     98     -11.9152      2.00000
     99     -11.8980      2.00000
    100     -11.8901      2.00000
    101     -11.8886      2.00000
    102     -11.8849      2.00000
    103     -11.8832      2.00000
    104     -11.8386      2.00000
    105     -11.6855      2.00000
    106     -11.6555      2.00000
    107     -11.5557      2.00000
    108     -11.5432      2.00000
    109     -11.5054      2.00000
    110     -11.4748      2.00000
    111     -11.4696      2.00000
    112     -11.2802      2.00000
    113     -11.1947      2.00000
    114     -11.1333      2.00000
    115     -11.0856      2.00000
    116     -11.0749      2.00000
    117     -11.0634      2.00000
    118     -11.0467      2.00000
    119     -11.0338      2.00000
    120     -11.0235      2.00000
    121     -10.9950      2.00000
    122     -10.8368      2.00000
    123     -10.8154      2.00000
    124     -10.8071      2.00000
    125     -10.7975      2.00000
    126     -10.7809      2.00000
    127     -10.7743      2.00000
    128     -10.7645      2.00000
    129     -10.7545      2.00000
    130     -10.6967      2.00000
    131     -10.6403      2.00000
    132     -10.5479      2.00000
    133     -10.4939      2.00000
    134     -10.4495      2.00000
    135     -10.4411      2.00000
    136     -10.4167      2.00000
    137     -10.3613      2.00000
    138     -10.1952      2.00000
    139     -10.1413      2.00000
    140     -10.1410      2.00000
    141     -10.0899      2.00000
    142     -10.0385      2.00000
    143     -10.0055      2.00000
    144      -9.8640      2.00000
    145      -9.8051      2.00000
    146      -9.7978      2.00000
    147      -9.7601      2.00000
    148      -9.7432      2.00000
    149      -9.6706      2.00000
    150      -9.5097      2.00000
    151      -9.4664      2.00000
    152      -9.4640      2.00000
    153      -9.4126      2.00000
    154      -9.3595      2.00000
    155      -9.3181      2.00000
    156      -9.1955      2.00000
    157      -9.1380      2.00000
    158      -9.1112      2.00000
    159      -9.0933      2.00000
    160      -9.0739      2.00000
    161      -9.0032      2.00000
    162      -8.8410      2.00000
    163      -8.7940      2.00000
    164      -8.7923      2.00000
    165      -8.7410      2.00000
    166      -8.6884      2.00000
    167      -8.6500      2.00000
    168      -8.5169      2.00000
    169      -8.4580      2.00000
    170      -8.4423      2.00000
    171      -8.4131      2.00000
    172      -8.3952      2.00000
    173      -8.3253      2.00000
    174      -8.1644      2.00000
    175      -8.1201      2.00000
    176      -8.1179      2.00000
    177      -8.0667      2.00000
    178      -8.0142      2.00000
    179      -7.9732      2.00000
    180      -7.8575      2.00000
    181      -7.8019      2.00000
    182      -7.7679      2.00000
    183      -7.7577      2.00000
    184      -7.7368      2.00000
    185      -7.6626      2.00000
    186      -7.4990      2.00000
    187      -7.4487      2.00000
    188      -7.4479      2.00000
    189      -7.3963      2.00000
    190      -7.3431      2.00000
    191      -7.3078      2.00000
    192      -7.1431      2.00000
    193      -7.0985      2.00000
    194      -7.0800      2.00000
    195      -7.0336      2.00000
    196      -7.0186      2.00000
    197      -6.9536      2.00000
    198      -6.8016      2.00000
    199      -6.7693      2.00000
    200      -6.7638      2.00000
    201      -6.7138      2.00000
    202      -6.6650      2.00000
    203      -6.6120      2.00000
    204      -6.5560      2.00000
    205      -6.5131      2.00000
    206      -6.4755      2.00000
    207      -6.4628      2.00000
    208      -6.3986      2.00000
    209      -6.3670      2.00000
    210      -6.1973      2.00000
    211      -6.1198      2.00000
    212      -6.1093      2.00000
    213      -6.0675      2.00000
    214      -6.0174      2.00000
    215      -6.0088      2.00000
    216      -5.7986      2.00000
    217      -5.5993      2.00000
    218      -5.5173      2.00000
    219      -5.5005      2.00000
    220      -5.4701      2.00000
    221      -5.4647      2.00000
    222      -5.3563      2.00000
    223      -5.2836      2.00000
    224      -5.2397      2.00000
    225      -5.2327      2.00000
    226      -5.2150      2.00000
    227      -5.1701      2.00000
    228      -5.1078      2.00000
    229      -5.0836      2.00000
    230      -5.0669      2.00000
    231      -4.9902      2.00000
    232      -4.9085      2.00000
    233      -4.8989      2.00000
    234      -4.8719      2.00000
    235      -4.8650      2.00000
    236      -4.8375      2.00000
    237      -4.8130      2.00000
    238      -4.8074      2.00000
    239      -4.7932      2.00000
    240      -4.7859      2.05604
    241      -4.7781      0.10887
    242      -4.5928      0.00000
    243      -4.5341      0.00000
    244      -4.5174      0.00000
    245      -4.4765      0.00000
    246      -4.2792      0.00000
    247      -4.1799      0.00000
    248      -4.1462      0.00000
    249      -3.9070      0.00000
    250      -3.8664      0.00000
    251      -3.7738      0.00000
    252      -3.7254      0.00000
    253      -3.6523      0.00000
    254      -3.5850      0.00000
    255      -3.5802      0.00000
    256      -3.5646      0.00000
    257      -3.4753      0.00000
    258      -3.4319      0.00000
    259      -3.1820      0.00000
    260      -3.1458      0.00000
    261      -3.0462      0.00000
    262      -3.0254      0.00000
    263      -2.9568      0.00000
    264      -2.8866      0.00000
    265      -2.8173      0.00000
    266      -2.8065      0.00000
    267      -2.7598      0.00000
    268      -2.7392      0.00000
    269      -2.6887      0.00000
    270      -2.5789      0.00000
    271      -2.5502      0.00000
    272      -2.5031      0.00000
    273      -2.4287      0.00000
    274      -2.4281      0.00000
    275      -2.3762      0.00000
    276      -2.3684      0.00000
    277      -2.3673      0.00000
    278      -2.2856      0.00000
    279      -2.1850      0.00000
    280      -2.1368      0.00000
    281      -2.1067      0.00000
    282      -2.1033      0.00000
    283      -2.0845      0.00000
    284      -2.0533      0.00000
    285      -2.0373      0.00000
    286      -2.0095      0.00000
    287      -1.9202      0.00000
    288      -1.9123      0.00000
    289      -1.8211      0.00000
    290      -1.7046      0.00000
    291      -1.6676      0.00000
    292      -1.6673      0.00000
    293      -1.5448      0.00000
    294      -1.4657      0.00000
    295      -1.4585      0.00000
    296      -1.4304      0.00000
    297      -1.4070      0.00000
    298      -1.3832      0.00000
    299      -1.3254      0.00000
    300      -1.2427      0.00000
    301      -1.2129      0.00000
    302      -1.1770      0.00000
    303      -1.1517      0.00000
    304      -1.1382      0.00000
    305      -1.0827      0.00000
    306      -1.0339      0.00000
    307      -0.8992      0.00000
    308      -0.8625      0.00000
    309      -0.8378      0.00000
    310      -0.7981      0.00000
    311      -0.7534      0.00000
    312      -0.7447      0.00000
    313      -0.7304      0.00000
    314      -0.6964      0.00000
    315      -0.6869      0.00000
    316      -0.6390      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
 10.518  13.994   0.001  -0.002   0.001  -0.005   0.009  -0.007
 13.994  18.619   0.001  -0.002   0.002  -0.006   0.013  -0.009
  0.001   0.001  -4.595   0.009  -0.005   8.986  -0.014   0.007
 -0.002  -0.002   0.009  -4.614   0.013  -0.014   9.015  -0.020
  0.001   0.002  -0.005   0.013  -4.599   0.007  -0.020   8.991
 -0.005  -0.006   8.986  -0.014   0.007 -19.722   0.021  -0.011
  0.009   0.013  -0.014   9.015  -0.020   0.021 -19.768   0.030
 -0.007  -0.009   0.007  -0.020   8.991  -0.011   0.030 -19.730
 total augmentation occupancy for first ion, spin component:            1
  8.611  -3.870   0.394  -0.967   0.565   0.073  -0.181   0.105
 -3.870   1.860  -0.245   0.593  -0.351  -0.044   0.110  -0.063
  0.394  -0.245   1.328  -0.295   0.174   0.091  -0.046   0.026
 -0.967   0.593  -0.295   1.957  -0.423  -0.046   0.191  -0.067
  0.565  -0.351   0.174  -0.423   1.459   0.026  -0.067   0.111
  0.073  -0.044   0.091  -0.046   0.026   0.007  -0.007   0.004
 -0.181   0.110  -0.046   0.191  -0.067  -0.007   0.022  -0.010
  0.105  -0.063   0.026  -0.067   0.111   0.004  -0.010   0.010


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


    CHARGE:  cpu time      6.0719: real time      6.1172
    FORLOC:  cpu time      0.5543: real time      0.5577
    FORNL :  cpu time    143.8420: real time    144.8352
    STRESS:  cpu time    114.3670: real time    115.9543
    FORCOR:  cpu time      1.0785: real time      1.0867
    FORHAR:  cpu time      0.7244: real time      0.7294
    MIXING:  cpu time      0.0584: real time      0.0591
    OFIELD:  cpu time      0.0004: real time      0.0012

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

         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)   -8.96605

 E6    (eV) :    -6.6898
 E8    (eV) :    -2.2763
 % E8        : 25.39
    FORVDW:  cpu time      1.6236: real time      1.6395

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   173.49495   173.49495   173.49495
  Ewald  527918.07678526626.96182************  2422.69730 -3750.78556 -5560.39809
  Hartree533666.86954533413.13534************   811.57315 -1038.27200 -1589.04677
  E(xc)   -1861.98351 -1869.02462 -1830.03593    10.58977   -18.38217   -26.90338
  Local  ************************************ -2977.58139  4350.21767  6514.16866
  n-local  -720.54546  -690.79202  -839.06600   -37.68269    70.19269   100.20782
  augment    26.57155    26.70975    25.81792    -0.38705     0.25934     0.45045
  Kinetic  8080.53861  8240.06235  7412.31764  -226.70959   381.69314   554.03471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.18115   -11.14012    -9.50739     0.12995    -0.30578    -0.57371
  -------------------------------------------------------------------------------------
  Total       3.42014     2.09238    12.67614     2.62944    -5.38267    -8.06033
  in kB       0.92680     0.56700     3.43500     0.71253    -1.45860    -2.18420
  external pressure =        1.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     5912.49
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -36.122261371-25.099647981 63.598571566     0.000000000  0.000000000  0.015723624

  length of vectors
     9.089992317 10.417847981 77.327798369     0.124420510  0.105117000  0.015723624


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.657E+02 0.417E+02 -.111E+04   -.681E+02 -.433E+02 0.111E+04   0.217E+01 0.153E+01 -.322E+01   0.290E-05 -.150E-04 0.133E-02
   0.619E+02 0.454E+02 0.789E+03   -.644E+02 -.472E+02 -.783E+03   0.247E+01 0.177E+01 -.445E+01   -.251E-01 0.322E-01 -.189E-02
   0.628E+02 0.438E+02 0.366E+03   -.654E+02 -.456E+02 -.361E+03   0.274E+01 0.190E+01 -.469E+01   0.714E-03 0.287E-02 -.246E-02
   0.637E+02 0.416E+02 0.962E+03   -.666E+02 -.434E+02 -.955E+03   0.250E+01 0.156E+01 -.502E+01   -.790E-01 -.806E-01 0.140E+00
   0.631E+02 0.433E+02 0.574E+03   -.658E+02 -.451E+02 -.568E+03   0.280E+01 0.195E+01 -.477E+01   0.843E-02 0.331E-03 0.262E-01
   0.652E+02 0.458E+02 -.125E+04   -.674E+02 -.476E+02 0.125E+04   0.181E+01 0.143E+01 -.285E+01   0.104E-05 0.967E-05 0.179E-02
   0.631E+02 0.433E+02 0.574E+03   -.658E+02 -.451E+02 -.568E+03   0.280E+01 0.195E+01 -.477E+01   0.111E-01 0.156E-01 -.726E-02
   0.629E+02 0.437E+02 0.157E+03   -.655E+02 -.455E+02 -.152E+03   0.276E+01 0.191E+01 -.472E+01   0.559E-03 0.145E-02 -.380E-02
   0.622E+02 0.443E+02 -.885E+03   -.648E+02 -.461E+02 0.890E+03   0.279E+01 0.193E+01 -.476E+01   -.763E-05 0.331E-05 0.842E-03
   0.628E+02 0.438E+02 0.366E+03   -.654E+02 -.456E+02 -.361E+03   0.274E+01 0.190E+01 -.469E+01   0.380E-02 -.631E-02 -.433E-02
   0.629E+02 0.437E+02 -.520E+02   -.654E+02 -.455E+02 0.571E+02   0.276E+01 0.191E+01 -.471E+01   0.305E-03 -.730E-03 -.117E-02
   0.628E+02 0.438E+02 0.366E+03   -.654E+02 -.456E+02 -.361E+03   0.274E+01 0.190E+01 -.469E+01   -.389E-02 0.623E-02 0.114E-02
   0.629E+02 0.437E+02 -.520E+02   -.654E+02 -.455E+02 0.571E+02   0.276E+01 0.191E+01 -.471E+01   -.304E-03 0.731E-03 -.122E-02
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   -.653E+02 -.455E+02 0.592E+03   0.834E+02 0.580E+02 -.623E+03   -.178E+02 -.123E+02 0.319E+02   0.285E-02 0.296E-02 0.133E-02
   -.653E+02 -.455E+02 0.592E+03   0.834E+02 0.580E+02 -.623E+03   -.178E+02 -.123E+02 0.319E+02   0.508E-03 0.260E-02 -.852E-02
   -.653E+02 -.455E+02 -.453E+03   0.834E+02 0.581E+02 0.421E+03   -.178E+02 -.123E+02 0.320E+02   -.940E-05 -.383E-04 -.724E-04
   -.653E+02 -.454E+02 0.696E+02   0.834E+02 0.580E+02 -.101E+03   -.178E+02 -.123E+02 0.320E+02   -.233E-03 -.487E-03 -.123E-02
   -.653E+02 -.454E+02 0.696E+02   0.834E+02 0.580E+02 -.101E+03   -.178E+02 -.123E+02 0.320E+02   -.422E-04 -.250E-04 -.210E-02
   -.654E+02 -.454E+02 -.191E+03   0.835E+02 0.580E+02 0.160E+03   -.178E+02 -.123E+02 0.320E+02   -.596E-04 0.191E-03 -.763E-03
   -.654E+02 -.454E+02 -.191E+03   0.835E+02 0.580E+02 0.160E+03   -.178E+02 -.123E+02 0.320E+02   0.303E-04 -.647E-04 -.695E-03
   -.654E+02 -.454E+02 -.191E+03   0.835E+02 0.580E+02 0.160E+03   -.178E+02 -.123E+02 0.320E+02   0.698E-04 -.185E-03 -.832E-03
   -.654E+02 -.454E+02 -.191E+03   0.835E+02 0.580E+02 0.160E+03   -.178E+02 -.123E+02 0.320E+02   -.197E-04 0.707E-04 -.900E-03
   -.653E+02 -.454E+02 0.696E+02   0.834E+02 0.580E+02 -.101E+03   -.178E+02 -.123E+02 0.320E+02   0.246E-03 0.497E-03 -.141E-02
   -.653E+02 -.454E+02 0.696E+02   0.834E+02 0.580E+02 -.101E+03   -.178E+02 -.123E+02 0.320E+02   0.538E-04 0.336E-04 -.543E-03
   -.644E+02 -.476E+02 -.981E+03   0.826E+02 0.601E+02 0.949E+03   -.176E+02 -.122E+02 0.324E+02   -.726E-05 0.192E-05 0.133E-02
   -.653E+02 -.455E+02 0.592E+03   0.834E+02 0.580E+02 -.623E+03   -.178E+02 -.123E+02 0.319E+02   -.285E-02 -.296E-02 -.527E-02
   -.654E+02 -.454E+02 0.331E+03   0.835E+02 0.580E+02 -.362E+03   -.178E+02 -.123E+02 0.320E+02   -.591E-03 0.148E-02 -.180E-02
   -.654E+02 -.454E+02 0.331E+03   0.835E+02 0.580E+02 -.362E+03   -.178E+02 -.123E+02 0.320E+02   -.595E-03 0.875E-03 -.908E-03
   -.654E+02 -.454E+02 0.331E+03   0.835E+02 0.580E+02 -.362E+03   -.178E+02 -.123E+02 0.320E+02   0.600E-03 -.147E-02 -.158E-02
   -.654E+02 -.454E+02 0.331E+03   0.835E+02 0.580E+02 -.362E+03   -.178E+02 -.123E+02 0.320E+02   0.605E-03 -.866E-03 -.248E-02
   -.657E+02 -.450E+02 -.713E+03   0.838E+02 0.576E+02 0.681E+03   -.177E+02 -.123E+02 0.319E+02   -.237E-05 0.265E-04 0.618E-03
   -.644E+02 -.476E+02 -.981E+03   0.826E+02 0.601E+02 0.949E+03   -.176E+02 -.122E+02 0.324E+02   -.623E-05 -.798E-05 0.133E-02
 -----------------------------------------------------------------------------------------------
   0.629E+03 0.434E+03 -.108E+04   0.469E-12 0.256E-12 -.443E-11   -.597E+03 -.412E+03 0.111E+04   -.119E-01 -.652E-02 -.230E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -23.26073    -16.16278     40.95394        -0.431775     -0.319300      0.513740
     -9.78978     -9.96056     25.23849        -0.300471     -0.231083      0.588725
     -9.00494     -8.78201     28.73081        -0.053910     -0.038635      0.166981
     -7.80623     -4.15778     23.49232        -0.815625     -0.536442      1.449274
     -7.02139     -2.97924     26.98465        -0.044864     -0.033148      0.143417
    -20.49234     -9.18146     42.70011        -0.652010     -0.527470      1.375150
    -15.32655    -10.64969     26.98465        -0.044864     -0.033148      0.143417
    -14.54171     -9.47114     30.47697        -0.047512     -0.033869      0.154804
    -14.95557    -12.91682     39.20778        -0.046395     -0.035211      0.165983
    -15.32655     -6.22519     28.73081        -0.053910     -0.038635      0.166981
    -14.54171     -5.04664     32.22313        -0.049093     -0.035073      0.157822
    -11.77332    -11.33883     28.73081        -0.053910     -0.038635      0.166981
    -10.98848    -10.16028     32.22313        -0.049093     -0.035073      0.157822
    -20.49234    -13.60596     40.95394        -0.431775     -0.319300      0.513740
    -15.74041    -14.09537     35.71546        -0.047832     -0.034086      0.155263
    -21.27718    -14.78451     37.46162        -0.055243     -0.039232      0.164382
     -9.00494     -4.35751     30.47697        -0.047512     -0.033869      0.154804
    -17.31009    -12.02796     30.47697        -0.047512     -0.033869      0.154804
    -16.52525    -10.84942     33.96930        -0.048970     -0.034962      0.157223
    -17.31009     -7.60346     32.22313        -0.049093     -0.035073      0.157822
    -16.52525     -6.42492     35.71546        -0.047832     -0.034086      0.155263
    -12.97203     -7.11405     37.46162        -0.055243     -0.039232      0.164382
    -13.75687     -8.29260     33.96930        -0.048970     -0.034962      0.157223
    -13.75687    -12.71710     32.22313        -0.049093     -0.035073      0.157822
    -12.97203    -11.53855     35.71546        -0.047832     -0.034086      0.155263
    -18.50880    -12.22769     37.46162        -0.055243     -0.039232      0.164382
    -19.29364    -13.40623     33.96930        -0.048970     -0.034962      0.157223
    -11.77332     -6.91433     30.47697        -0.047512     -0.033869      0.154804
    -10.98848     -5.73578     33.96930        -0.048970     -0.034962      0.157223
     -9.78978     -5.53606     26.98465        -0.044864     -0.033148      0.143417
    -19.29364     -8.98173     35.71546        -0.047832     -0.034086      0.155263
    -21.27718    -10.36001     39.20778        -0.046395     -0.035211      0.165983
     -7.02139     -7.40374     25.23849        -0.300471     -0.231083      0.588725
     -5.03785     -1.60097     23.49232        -0.815625     -0.536442      1.449274
    -10.57462     -2.29010     25.23849        -0.300471     -0.231083      0.588725
    -23.26073    -11.73828     42.70011        -0.652010     -0.527470      1.375150
    -13.34300     -9.27142     23.49232        -0.815625     -0.536442      1.449274
    -15.74041     -9.67087     37.46162        -0.055243     -0.039232      0.164382
    -12.55816     -8.09287     26.98465        -0.044864     -0.033148      0.143417
    -18.50880     -7.80319     39.20778        -0.046395     -0.035211      0.165983
    -17.72396    -11.04914     40.95394        -0.431775     -0.319300      0.513740
    -12.55816     -3.66837     28.73081        -0.053910     -0.038635      0.166981
    -10.57462     -6.71460     23.49232        -0.815625     -0.536442      1.449274
    -16.93912    -14.29510     42.70011        -0.652010     -0.527470      1.375150
    -17.72396    -15.47364     39.20778        -0.046395     -0.035211      0.165983
    -13.34300     -4.84692     25.23849        -0.300471     -0.231083      0.588725
    -19.70750    -16.85191     42.70011        -0.652010     -0.527470      1.375150
    -14.95557     -8.49232     40.95394        -0.431775     -0.319300      0.513740
    -14.26717     -8.64718     34.86776        -0.051029     -0.037148     -0.426239
    -19.80394    -13.76082     34.86776        -0.051029     -0.037148     -0.426239
    -17.82040    -12.38255     31.37544        -0.051900     -0.037485     -0.424058
    -17.03556    -11.20400     34.86776        -0.051029     -0.037148     -0.426239
    -13.48233     -7.46864     38.36009        -0.039691     -0.030196     -0.439642
    -19.01910    -12.58227     38.36009        -0.039691     -0.030196     -0.439642
    -13.85331     -5.20151     26.13695        -0.061281     -0.039565     -0.450540
    -17.82040     -7.95805     33.12160        -0.051943     -0.037699     -0.424542
    -17.03556     -6.77950     36.61392        -0.054221     -0.038906     -0.420046
     -9.51524     -4.71209     31.37544        -0.051900     -0.037485     -0.424058
    -16.25072    -10.02546     38.36009        -0.039691     -0.030196     -0.439642
    -14.26717    -13.07169     33.12160        -0.051943     -0.037699     -0.424542
    -13.48233    -11.89314     36.61392        -0.054221     -0.038906     -0.420046
    -15.46588     -8.84691     41.85241         0.107234      0.073907     -0.493609
    -11.08492     -7.06919     24.39079        -0.108543     -0.084038     -0.366957
    -23.77103    -16.51736     41.85241         0.107234      0.073907     -0.493609
    -12.28363     -7.26891     31.37544        -0.051900     -0.037485     -0.424058
    -11.49879     -6.09037     34.86776        -0.051029     -0.037148     -0.426239
    -11.08492     -2.64469     26.13695        -0.061281     -0.039565     -0.450540
    -23.77103    -12.09286     43.59857         0.080261      0.098828     -0.633242
    -11.49879    -10.51487     33.12160        -0.051943     -0.037699     -0.424542
    -20.21781    -17.20650     43.59857         0.080261      0.098828     -0.633242
    -13.06847     -4.02296     29.62928        -0.051188     -0.037606     -0.427116
    -13.06847     -8.44746     27.88311        -0.054102     -0.036269     -0.414754
    -10.30008    -10.31514     26.13695        -0.061281     -0.039565     -0.450540
     -9.51524     -9.13660     29.62928        -0.051188     -0.037606     -0.427116
    -21.00265     -9.53605     43.59857         0.080261      0.098828     -0.633242
    -21.78749    -10.71459     40.10625        -0.074938     -0.047041     -0.388179
    -13.85331     -9.62601     24.39079        -0.108543     -0.084038     -0.366957
     -8.31654     -4.51237     24.39079        -0.108543     -0.084038     -0.366957
     -7.53170     -3.33382     27.88311        -0.054102     -0.036269     -0.414754
    -15.46588    -13.27141     40.10625        -0.074938     -0.047041     -0.388179
    -18.23426    -15.82823     40.10625        -0.074938     -0.047041     -0.388179
    -10.30008     -5.89064     27.88311        -0.054102     -0.036269     -0.414754
    -17.44942    -14.64968     43.59857         0.080261      0.098828     -0.633242
    -15.05201     -9.82573     31.37544        -0.051900     -0.037485     -0.424058
     -5.54815     -1.95555     24.39079        -0.108543     -0.084038     -0.366957
    -19.01910     -8.15777     40.10625        -0.074938     -0.047041     -0.388179
    -18.23426    -11.40373     41.85241         0.107234      0.073907     -0.493609
    -15.83685     -6.57978     29.62928        -0.051188     -0.037606     -0.427116
    -15.05201     -5.40123     33.12160        -0.051943     -0.037699     -0.424542
    -21.00265    -13.96055     41.85241         0.107234      0.073907     -0.493609
    -21.78749    -15.13909     38.36009        -0.039691     -0.030196     -0.439642
    -12.28363    -11.69341     29.62928        -0.051188     -0.037606     -0.427116
    -19.80394     -9.33632     36.61392        -0.054221     -0.038906     -0.420046
     -7.53170     -7.75832     26.13695        -0.061281     -0.039565     -0.450540
    -15.83685    -11.00428     27.88311        -0.054102     -0.036269     -0.414754
    -16.25072    -14.44996     36.61392        -0.054221     -0.038906     -0.420046
    -22.71889    -15.78628     39.99996         0.283758      0.220470      0.165883
    -14.41374    -12.54033     38.25380         0.108565      0.078115      0.240508
    -15.19858     -9.29437     36.50764         0.100603      0.072806      0.269735
    -12.43019     -6.73755     36.50764         0.100603      0.072806      0.269735
    -19.95051    -13.22946     39.99996         0.283758      0.220470      0.165883
    -22.71889    -11.36178     41.74612         0.517371      0.391791     -0.618397
    -19.95051     -8.80496     41.74612         0.517371      0.391791     -0.618397
    -19.16567    -16.47542     41.74612         0.517371      0.391791     -0.618397
    -16.39728    -13.91860     41.74612         0.517371      0.391791     -0.618397
    -17.18212    -15.09715     38.25380         0.108565      0.078115      0.240508
    -17.96696     -7.42669     38.25380         0.108565      0.078115      0.240508
     -8.46310     -3.98101     29.52299         0.101004      0.072071      0.265714
    -17.96696    -11.85119     36.50764         0.100603      0.072806      0.269735
     -8.46310     -8.40551     27.77683         0.100460      0.073613      0.275949
    -11.23149    -10.96233     27.77683         0.100460      0.073613      0.275949
    -12.01633     -3.29188     27.77683         0.100460      0.073613      0.275949
    -14.78471     -5.84869     27.77683         0.100460      0.073613      0.275949
    -12.01633     -7.71638     26.03066         0.111564      0.071153      0.233435
    -14.78471    -10.27319     26.03066         0.111564      0.071153      0.233435
     -9.24794     -5.15956     26.03066         0.111564      0.071153      0.233435
     -4.49601     -1.22447     22.53834         0.951243      0.658586     -1.232811
     -6.47956     -7.02724     24.28450         0.428627      0.295850     -0.286744
     -9.24794     -9.58406     24.28450         0.428627      0.295850     -0.286744
    -10.03278     -1.91360     24.28450         0.428627      0.295850     -0.286744
    -12.80117     -4.47042     24.28450         0.428627      0.295850     -0.286744
    -10.03278     -6.33811     22.53834         0.951243      0.658586     -1.232811
    -12.80117     -8.89492     22.53834         0.951243      0.658586     -1.232811
     -7.26440     -3.78129     22.53834         0.951243      0.658586     -1.232811
     -6.47956     -2.60274     26.03066         0.111564      0.071153      0.233435
    -16.76826    -11.65147     29.52299         0.101004      0.072071      0.265714
    -13.99987     -9.09465     29.52299         0.101004      0.072071      0.265714
    -20.73535    -14.40801     36.50764         0.100603      0.072806      0.269735
    -10.44665     -5.35928     33.01531         0.100488      0.072323      0.267721
    -13.21503     -7.91610     33.01531         0.100488      0.072323      0.267721
    -12.43019    -11.16206     34.76147         0.100864      0.072446      0.266592
    -15.19858    -13.71887     34.76147         0.100864      0.072446      0.266592
    -15.98342     -6.04842     34.76147         0.100864      0.072446      0.266592
    -18.75180     -8.60524     34.76147         0.100864      0.072446      0.266592
    -15.98342    -10.47292     33.01531         0.100488      0.072323      0.267721
    -18.75180    -13.02974     33.01531         0.100488      0.072323      0.267721
    -17.18212    -10.67264     39.99996         0.283758      0.220470      0.165883
    -11.23149     -6.53783     29.52299         0.101004      0.072071      0.265714
    -10.44665     -9.78378     31.26915         0.100494      0.072504      0.268574
    -13.21503    -12.34060     31.26915         0.100494      0.072504      0.268574
    -13.99987     -4.67015     31.26915         0.100494      0.072504      0.268574
    -16.76826     -7.22697     31.26915         0.100494      0.072504      0.268574
    -20.73535     -9.98351     38.25380         0.108565      0.078115      0.240508
    -14.41374     -8.11583     39.99996         0.283758      0.220470      0.165883
 -----------------------------------------------------------------------------------
    total drift:                               32.239314     22.401514     27.153386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -955.24975537 eV

  energy  without entropy=     -955.24975537  energy(sigma->0) =     -955.24975537
 


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


    POTLOK:  cpu time      0.7588: real time      0.7637


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


 writing wavefunctions
     LOOP+:  cpu time   8106.6797: real time   8197.1374
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.781443;  480.000000 electrons
         Band energy:-0.598135E+04;  BLOECHL correction:   -0.002367

 total amount of memory used by VASP MPI-rank0  1257337. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     217708. kBytes
   fftplans  :      94821. kBytes
   grid      :     167360. kBytes
   one-center:         55. kBytes
   wavefun   :     747393. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     8310.102
                            User time (sec):     8089.901
                          System time (sec):      220.201
                         Elapsed time (sec):     8406.922
  
                   Maximum memory used (kb):     1554824.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       341144
                          Major page faults:          150
                 Voluntary context switches:         5588
