 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.23  16:15:39
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.752-  64 1.09 104 1.16
   2  0.000  0.000  0.357-  73 1.09 115 1.16
   3  0.500  0.250  0.390-  74 1.09 110 1.16
   4  0.000  0.500  0.379-  78 1.09 113 1.16
   5  0.500  0.750  0.412-  79 1.09 125 1.16
   6  0.500  0.750  0.719-  75 1.09 103 1.16
   7  0.000  0.000  0.401-  95 1.09 111 1.16
   8  0.500  0.250  0.434-  84 1.09 127 1.16
   9  0.500  0.250  0.653-  80 1.09  98 1.16
  10  0.000  0.500  0.423-  88 1.09 116 1.16
  11  0.500  0.750  0.456-  89 1.09 141 1.16
  12  0.000  0.000  0.445-  92 1.09 126 1.16
  13  0.500  0.250  0.478-  69 1.09 139 1.16
  14  0.500  0.250  0.697-  90 1.09 101 1.16
  15  0.000  0.000  0.620-  96 1.09 128 1.16
  16  0.000  0.000  0.664-  91 1.09 106 1.16
  17  0.500  0.750  0.500-  58 1.09 108 1.16
  18  0.000  0.000  0.489-  51 1.09 140 1.16
  19  0.500  0.250  0.522-  52 1.09 135 1.16
  20  0.000  0.500  0.511-  56 1.09 138 1.16
  21  0.500  0.750  0.544-  57 1.09 133 1.16
  22  0.500  0.750  0.675-  53 1.09 100 1.16
  23  0.000  0.500  0.642-  49 1.09 143 1.16
  24  0.000  0.000  0.533-  60 1.09 136 1.16
  25  0.500  0.250  0.566-  61 1.09 131 1.16
  26  0.500  0.250  0.609-  54 1.09 109 1.16
  27  0.000  0.000  0.577-  50 1.09 132 1.16
  28  0.000  0.500  0.555-  65 1.09 134 1.16
  29  0.500  0.750  0.587-  66 1.09 129 1.16
  30  0.000  0.500  0.467-  82 1.09 142 1.16
  31  0.000  0.500  0.598-  93 1.09 130 1.16
  32  0.000  0.500  0.686-  76 1.09  99 1.16
  33  0.500  0.250  0.303-  94 1.09 118 1.16
  34  0.500  0.750  0.325-  85 1.09 117 1.16
  35  0.500  0.750  0.281-  67 1.09 120 1.16
  36  0.000  0.500  0.774-  68 1.09 137 1.16
  37  0.000  0.000  0.314-  77 1.09 119 1.16
  38  0.000  0.500  0.730-  59 1.09 102 1.16
  39  0.500  0.250  0.346-  72 1.09 114 1.16
  40  0.500  0.750  0.631-  86 1.09 107 1.16
  41  0.000  0.500  0.292-  87 1.09 121 1.16
  42  0.500  0.750  0.368-  71 1.09 112 1.16
  43  0.500  0.250  0.259-  63 1.09 122 1.16
  44  0.500  0.250  0.741-  83 1.09 105 1.16
  45  0.000  0.000  0.708-  81 1.09  97 1.16
  46  0.000  0.500  0.336-  55 1.09 124 1.16
  47  0.000  0.000  0.270-  70 1.09 123 1.16
  48  0.500  0.750  0.763-  62 1.09 144 1.16
  49  0.000  0.500  0.654-  23 1.09
  50  0.000  0.000  0.588-  27 1.09
  51  0.000  0.000  0.500-  18 1.09
  52  0.500  0.250  0.533-  19 1.09
  53  0.500  0.750  0.686-  22 1.09
  54  0.500  0.250  0.621-  26 1.09
  55  0.000  0.500  0.347-  46 1.09
  56  0.000  0.500  0.522-  20 1.09
  57  0.500  0.750  0.555-  21 1.09
  58  0.500  0.750  0.511-  17 1.09
  59  0.000  0.500  0.741-  38 1.09
  60  0.000  0.000  0.544-  24 1.09
  61  0.500  0.250  0.577-  25 1.09
  62  0.500  0.750  0.774-  48 1.09
  63  0.500  0.250  0.270-  43 1.09
  64  0.000  0.000  0.763-   1 1.09
  65  0.000  0.500  0.566-  28 1.09
  66  0.500  0.750  0.599-  29 1.09
  67  0.500  0.750  0.292-  35 1.09
  68  0.000  0.500  0.785-  36 1.09
  69  0.500  0.250  0.489-  13 1.09
  70  0.000  0.000  0.281-  47 1.09
  71  0.500  0.750  0.380-  42 1.09
  72  0.500  0.250  0.358-  39 1.09
  73  0.000  0.000  0.369-   2 1.09
  74  0.500  0.250  0.402-   3 1.09
  75  0.500  0.750  0.730-   6 1.09
  76  0.000  0.500  0.697-  32 1.09
  77  0.000  0.000  0.325-  37 1.09
  78  0.000  0.500  0.391-   4 1.09
  79  0.500  0.750  0.423-   5 1.09
  80  0.500  0.250  0.664-   9 1.09
  81  0.000  0.000  0.719-  45 1.09
  82  0.000  0.500  0.478-  30 1.09
  83  0.500  0.250  0.752-  44 1.09
  84  0.500  0.250  0.445-   8 1.09
  85  0.500  0.750  0.336-  34 1.09
  86  0.500  0.750  0.643-  40 1.09
  87  0.000  0.500  0.303-  41 1.09
  88  0.000  0.500  0.434-  10 1.09
  89  0.500  0.750  0.467-  11 1.09
  90  0.500  0.250  0.708-  14 1.09
  91  0.000  0.000  0.675-  16 1.09
  92  0.000  0.000  0.456-  12 1.09
  93  0.000  0.500  0.610-  31 1.09
  94  0.500  0.250  0.314-  33 1.09
  95  0.000  0.000  0.413-   7 1.09
  96  0.000  0.000  0.632-  15 1.09
  97  0.000  0.000  0.696-  45 1.16
  98  0.500  0.250  0.641-   9 1.16
  99  0.000  0.500  0.674-  32 1.16
 100  0.500  0.750  0.663-  22 1.16
 101  0.500  0.250  0.685-  14 1.16
 102  0.000  0.500  0.718-  38 1.16
 103  0.500  0.750  0.707-   6 1.16
 104  0.000  0.000  0.740-   1 1.16
 105  0.500  0.250  0.729-  44 1.16
 106  0.000  0.000  0.652-  16 1.16
 107  0.500  0.750  0.619-  40 1.16
 108  0.500  0.750  0.488-  17 1.16
 109  0.500  0.250  0.597-  26 1.16
 110  0.500  0.250  0.378-   3 1.16
 111  0.000  0.000  0.389-   7 1.16
 112  0.500  0.750  0.356-  42 1.16
 113  0.000  0.500  0.367-   4 1.16
 114  0.500  0.250  0.335-  39 1.16
 115  0.000  0.000  0.345-   2 1.16
 116  0.000  0.500  0.411-  10 1.16
 117  0.500  0.750  0.313-  34 1.16
 118  0.500  0.250  0.291-  33 1.16
 119  0.000  0.000  0.302-  37 1.16
 120  0.500  0.750  0.269-  35 1.16
 121  0.000  0.500  0.280-  41 1.16
 122  0.500  0.250  0.247-  43 1.16
 123  0.000  0.000  0.258-  47 1.16
 124  0.000  0.500  0.324-  46 1.16
 125  0.500  0.750  0.400-   5 1.16
 126  0.000  0.000  0.433-  12 1.16
 127  0.500  0.250  0.422-   8 1.16
 128  0.000  0.000  0.608-  15 1.16
 129  0.500  0.750  0.576-  29 1.16
 130  0.000  0.500  0.586-  31 1.16
 131  0.500  0.250  0.554-  25 1.16
 132  0.000  0.000  0.565-  27 1.16
 133  0.500  0.750  0.532-  21 1.16
 134  0.000  0.500  0.543-  28 1.16
 135  0.500  0.250  0.510-  19 1.16
 136  0.000  0.000  0.521-  24 1.16
 137  0.000  0.500  0.762-  36 1.16
 138  0.000  0.500  0.499-  20 1.16
 139  0.500  0.250  0.466-  13 1.16
 140  0.000  0.000  0.477-  18 1.16
 141  0.500  0.750  0.444-  11 1.16
 142  0.000  0.500  0.455-  30 1.16
 143  0.000  0.500  0.630-  23 1.16
 144  0.500  0.750  0.751-  48 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     8.4972978029
 COS(beta)  =    -0.0245218779
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -2.1707638488, -88.4969371549)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    3704.9665

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-39.500628075 88.496937155     0.000000000  0.000000000  0.011299826

  length of vectors
     4.018630062 10.417847981 96.912370233     0.248841019  0.105117000  0.011299826

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.751777454
     0.000000000  0.000000000  0.357441755
     0.500000000  0.250000000  0.390303063
     0.000000000  0.500000000  0.379349294
     0.500000000  0.750000000  0.412210602
     0.500000000  0.750000000  0.718916146
     0.000000000  0.000000000  0.401256833
     0.500000000  0.250000000  0.434118141
     0.500000000  0.250000000  0.653193529
     0.000000000  0.500000000  0.423164372
     0.500000000  0.750000000  0.456025680
     0.000000000  0.000000000  0.445071910
     0.500000000  0.250000000  0.477933219
     0.500000000  0.250000000  0.697008607
     0.000000000  0.000000000  0.620332221
     0.000000000  0.000000000  0.664147299
     0.500000000  0.750000000  0.499840757
     0.000000000  0.000000000  0.488886988
     0.500000000  0.250000000  0.521748296
     0.000000000  0.500000000  0.510794527
     0.500000000  0.750000000  0.543655835
     0.500000000  0.750000000  0.675101068
     0.000000000  0.500000000  0.642239760
     0.000000000  0.000000000  0.532702066
     0.500000000  0.250000000  0.565563374
     0.500000000  0.250000000  0.609378452
     0.000000000  0.000000000  0.576517143
     0.000000000  0.500000000  0.554609605
     0.500000000  0.750000000  0.587470913
     0.000000000  0.500000000  0.466979449
     0.000000000  0.500000000  0.598424682
     0.000000000  0.500000000  0.686054838
     0.500000000  0.250000000  0.302672908
     0.500000000  0.750000000  0.324580447
     0.500000000  0.750000000  0.280765369
     0.000000000  0.500000000  0.773684993
     0.000000000  0.000000000  0.313626677
     0.000000000  0.500000000  0.729869915
     0.500000000  0.250000000  0.346487986
     0.500000000  0.750000000  0.631285991
     0.000000000  0.500000000  0.291719138
     0.500000000  0.750000000  0.368395524
     0.500000000  0.250000000  0.258857830
     0.500000000  0.250000000  0.740823685
     0.000000000  0.000000000  0.707962377
     0.000000000  0.500000000  0.335534216
     0.000000000  0.000000000  0.269811600
     0.500000000  0.750000000  0.762731224
     0.000000000  0.500000000  0.653512014
     0.000000000  0.000000000  0.587789398
     0.000000000  0.000000000  0.500159243
     0.500000000  0.250000000  0.533020551
     0.500000000  0.750000000  0.686373323
     0.500000000  0.250000000  0.620650706
     0.000000000  0.500000000  0.346806471
     0.000000000  0.500000000  0.522066781
     0.500000000  0.750000000  0.554928090
     0.500000000  0.750000000  0.511113012
     0.000000000  0.500000000  0.741142170
     0.000000000  0.000000000  0.543974320
     0.500000000  0.250000000  0.576835628
     0.500000000  0.750000000  0.774003478
     0.500000000  0.250000000  0.270130085
     0.000000000  0.000000000  0.763049709
     0.000000000  0.500000000  0.565881859
     0.500000000  0.750000000  0.598743167
     0.500000000  0.750000000  0.292037623
     0.000000000  0.500000000  0.784957247
     0.500000000  0.250000000  0.489205473
     0.000000000  0.000000000  0.281083854
     0.500000000  0.750000000  0.379667779
     0.500000000  0.250000000  0.357760240
     0.000000000  0.000000000  0.368714009
     0.500000000  0.250000000  0.401575318
     0.500000000  0.750000000  0.730188400
     0.000000000  0.500000000  0.697327092
     0.000000000  0.000000000  0.324898932
     0.000000000  0.500000000  0.390621548
     0.500000000  0.750000000  0.423482857
     0.500000000  0.250000000  0.664465784
     0.000000000  0.000000000  0.719234631
     0.000000000  0.500000000  0.478251704
     0.500000000  0.250000000  0.752095939
     0.500000000  0.250000000  0.445390395
     0.500000000  0.750000000  0.335852701
     0.500000000  0.750000000  0.642558245
     0.000000000  0.500000000  0.302991393
     0.000000000  0.500000000  0.434436626
     0.500000000  0.750000000  0.467297934
     0.500000000  0.250000000  0.708280862
     0.000000000  0.000000000  0.675419553
     0.000000000  0.000000000  0.456344165
     0.000000000  0.500000000  0.609696937
     0.500000000  0.250000000  0.313945162
     0.000000000  0.000000000  0.412529087
     0.000000000  0.000000000  0.631604476
     0.000000000  0.000000000  0.695993598
     0.500000000  0.250000000  0.641224750
     0.000000000  0.500000000  0.674086059
     0.500000000  0.750000000  0.663132289
     0.500000000  0.250000000  0.685039828
     0.000000000  0.500000000  0.717901136
     0.500000000  0.750000000  0.706947367
     0.000000000  0.000000000  0.739808675
     0.500000000  0.250000000  0.728854906
     0.000000000  0.000000000  0.652178520
     0.500000000  0.750000000  0.619317212
     0.500000000  0.750000000  0.487871979
     0.500000000  0.250000000  0.597409673
     0.500000000  0.250000000  0.378334284
     0.000000000  0.000000000  0.389288054
     0.500000000  0.750000000  0.356426745
     0.000000000  0.500000000  0.367380515
     0.500000000  0.250000000  0.334519207
     0.000000000  0.000000000  0.345472976
     0.000000000  0.500000000  0.411195593
     0.500000000  0.750000000  0.312611668
     0.500000000  0.250000000  0.290704129
     0.000000000  0.000000000  0.301657898
     0.500000000  0.750000000  0.268796590
     0.000000000  0.500000000  0.279750359
     0.500000000  0.250000000  0.246889051
     0.000000000  0.000000000  0.257842821
     0.000000000  0.500000000  0.323565437
     0.500000000  0.750000000  0.400241823
     0.000000000  0.000000000  0.433103131
     0.500000000  0.250000000  0.422149362
     0.000000000  0.000000000  0.608363442
     0.500000000  0.750000000  0.575502134
     0.000000000  0.500000000  0.586455903
     0.500000000  0.250000000  0.553594595
     0.000000000  0.000000000  0.564548364
     0.500000000  0.750000000  0.531687056
     0.000000000  0.500000000  0.542640826
     0.500000000  0.250000000  0.509779517
     0.000000000  0.000000000  0.520733287
     0.000000000  0.500000000  0.761716214
     0.000000000  0.500000000  0.498825748
     0.500000000  0.250000000  0.465964440
     0.000000000  0.000000000  0.476918209
     0.500000000  0.750000000  0.444056901
     0.000000000  0.500000000  0.455010670
     0.000000000  0.500000000  0.630270981
     0.500000000  0.750000000  0.750762445

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.011299826     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.011299826

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   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=  13972
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  960
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1920
   support grid    NGXF=    80 NGYF=  216 NGZF= 1920
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.94 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 =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 25.48237.06*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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 =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.79E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.73       173.63
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828375  1.565402  9.336395  0.686206
  Thomas-Fermi vector in A             =   1.940741
 
 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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     3704.97
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-39.500628075 88.496937155     0.000000000  0.000000000  0.011299826

  length of vectors
     4.018630062 10.417847981 96.912370233     0.248841019  0.105117000  0.011299826


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.75177745
   0.00000000  0.00000000  0.35744176
   0.50000000  0.25000000  0.39030306
   0.00000000  0.50000000  0.37934929
   0.50000000  0.75000000  0.41221060
   0.50000000  0.75000000  0.71891615
   0.00000000  0.00000000  0.40125683
   0.50000000  0.25000000  0.43411814
   0.50000000  0.25000000  0.65319353
   0.00000000  0.50000000  0.42316437
   0.50000000  0.75000000  0.45602568
   0.00000000  0.00000000  0.44507191
   0.50000000  0.25000000  0.47793322
   0.50000000  0.25000000  0.69700861
   0.00000000  0.00000000  0.62033222
   0.00000000  0.00000000  0.66414730
   0.50000000  0.75000000  0.49984076
   0.00000000  0.00000000  0.48888699
   0.50000000  0.25000000  0.52174830
   0.00000000  0.50000000  0.51079453
   0.50000000  0.75000000  0.54365584
   0.50000000  0.75000000  0.67510107
   0.00000000  0.50000000  0.64223976
   0.00000000  0.00000000  0.53270207
   0.50000000  0.25000000  0.56556337
   0.50000000  0.25000000  0.60937845
   0.00000000  0.00000000  0.57651714
   0.00000000  0.50000000  0.55460960
   0.50000000  0.75000000  0.58747091
   0.00000000  0.50000000  0.46697945
   0.00000000  0.50000000  0.59842468
   0.00000000  0.50000000  0.68605484
   0.50000000  0.25000000  0.30267291
   0.50000000  0.75000000  0.32458045
   0.50000000  0.75000000  0.28076537
   0.00000000  0.50000000  0.77368499
   0.00000000  0.00000000  0.31362668
   0.00000000  0.50000000  0.72986992
   0.50000000  0.25000000  0.34648799
   0.50000000  0.75000000  0.63128599
   0.00000000  0.50000000  0.29171914
   0.50000000  0.75000000  0.36839552
   0.50000000  0.25000000  0.25885783
   0.50000000  0.25000000  0.74082368
   0.00000000  0.00000000  0.70796238
   0.00000000  0.50000000  0.33553422
   0.00000000  0.00000000  0.26981160
   0.50000000  0.75000000  0.76273122
   0.00000000  0.50000000  0.65351201
   0.00000000  0.00000000  0.58778940
   0.00000000  0.00000000  0.50015924
   0.50000000  0.25000000  0.53302055
   0.50000000  0.75000000  0.68637332
   0.50000000  0.25000000  0.62065071
   0.00000000  0.50000000  0.34680647
   0.00000000  0.50000000  0.52206678
   0.50000000  0.75000000  0.55492809
   0.50000000  0.75000000  0.51111301
   0.00000000  0.50000000  0.74114217
   0.00000000  0.00000000  0.54397432
   0.50000000  0.25000000  0.57683563
   0.50000000  0.75000000  0.77400348
   0.50000000  0.25000000  0.27013008
   0.00000000  0.00000000  0.76304971
   0.00000000  0.50000000  0.56588186
   0.50000000  0.75000000  0.59874317
   0.50000000  0.75000000  0.29203762
   0.00000000  0.50000000  0.78495725
   0.50000000  0.25000000  0.48920547
   0.00000000  0.00000000  0.28108385
   0.50000000  0.75000000  0.37966778
   0.50000000  0.25000000  0.35776024
   0.00000000  0.00000000  0.36871401
   0.50000000  0.25000000  0.40157532
   0.50000000  0.75000000  0.73018840
   0.00000000  0.50000000  0.69732709
   0.00000000  0.00000000  0.32489893
   0.00000000  0.50000000  0.39062155
   0.50000000  0.75000000  0.42348286
   0.50000000  0.25000000  0.66446578
   0.00000000  0.00000000  0.71923463
   0.00000000  0.50000000  0.47825170
   0.50000000  0.25000000  0.75209594
   0.50000000  0.25000000  0.44539040
   0.50000000  0.75000000  0.33585270
   0.50000000  0.75000000  0.64255824
   0.00000000  0.50000000  0.30299139
   0.00000000  0.50000000  0.43443663
   0.50000000  0.75000000  0.46729793
   0.50000000  0.25000000  0.70828086
   0.00000000  0.00000000  0.67541955
   0.00000000  0.00000000  0.45634416
   0.00000000  0.50000000  0.60969694
   0.50000000  0.25000000  0.31394516
   0.00000000  0.00000000  0.41252909
   0.00000000  0.00000000  0.63160448
   0.00000000  0.00000000  0.69599360
   0.50000000  0.25000000  0.64122475
   0.00000000  0.50000000  0.67408606
   0.50000000  0.75000000  0.66313229
   0.50000000  0.25000000  0.68503983
   0.00000000  0.50000000  0.71790114
   0.50000000  0.75000000  0.70694737
   0.00000000  0.00000000  0.73980868
   0.50000000  0.25000000  0.72885491
   0.00000000  0.00000000  0.65217852
   0.50000000  0.75000000  0.61931721
   0.50000000  0.75000000  0.48787198
   0.50000000  0.25000000  0.59740967
   0.50000000  0.25000000  0.37833428
   0.00000000  0.00000000  0.38928805
   0.50000000  0.75000000  0.35642675
   0.00000000  0.50000000  0.36738051
   0.50000000  0.25000000  0.33451921
   0.00000000  0.00000000  0.34547298
   0.00000000  0.50000000  0.41119559
   0.50000000  0.75000000  0.31261167
   0.50000000  0.25000000  0.29070413
   0.00000000  0.00000000  0.30165790
   0.50000000  0.75000000  0.26879659
   0.00000000  0.50000000  0.27975036
   0.50000000  0.25000000  0.24688905
   0.00000000  0.00000000  0.25784282
   0.00000000  0.50000000  0.32356544
   0.50000000  0.75000000  0.40024182
   0.00000000  0.00000000  0.43310313
   0.50000000  0.25000000  0.42214936
   0.00000000  0.00000000  0.60836344
   0.50000000  0.75000000  0.57550213
   0.00000000  0.50000000  0.58645590
   0.50000000  0.25000000  0.55359460
   0.00000000  0.00000000  0.56454836
   0.50000000  0.75000000  0.53168706
   0.00000000  0.50000000  0.54264083
   0.50000000  0.25000000  0.50977952
   0.00000000  0.00000000  0.52073329
   0.00000000  0.50000000  0.76171621
   0.00000000  0.50000000  0.49882575
   0.50000000  0.25000000  0.46596444
   0.00000000  0.00000000  0.47691821
   0.50000000  0.75000000  0.44405690
   0.00000000  0.50000000  0.45501067
   0.00000000  0.50000000  0.63027098
   0.50000000  0.75000000  0.75076244
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-29.69568161 66.53000212
   0.00000000-14.11917382 31.63250053
   2.00931503-12.81275414 34.54062566
   0.00000000 -9.77561138 33.57125062
   2.00931503 -8.46919170 36.47937575
   2.00931503-20.58425331 63.62187699
   0.00000000-15.84989691 35.51000071
   2.00931503-14.54347723 38.41812584
   2.00931503-23.19709267 57.80562672
   0.00000000-11.50633446 37.44875079
   2.00931503-10.19991479 40.35687593
   0.00000000-17.58062000 39.38750088
   2.00931503-16.27420032 42.29562602
   2.00931503-24.92781576 61.68312690
   0.00000000-24.50351235 54.89750159
   0.00000000-26.23423544 58.77500177
   2.00931503-11.93063787 44.23437610
   0.00000000-19.31134309 43.26500106
   2.00931503-18.00492341 46.17312619
   0.00000000-14.96778064 45.20375115
   2.00931503-13.66136096 48.11187628
   2.00931503-18.85353022 59.74437681
   0.00000000-20.15994990 56.83625168
   0.00000000-21.04206617 47.14250124
   2.00931503-19.73564650 50.05062637
   2.00931503-21.46636958 53.92812655
   0.00000000-22.77278926 51.02000141
   0.00000000-16.69850373 49.08125132
   2.00931503-15.39208405 51.98937646
   0.00000000-13.23705755 41.32625097
   0.00000000-18.42922682 52.95875150
   0.00000000-21.89067299 60.71375185
   2.00931503 -9.35130797 26.78562531
   2.00931503 -5.00774552 28.72437540
   2.00931503 -3.27702243 24.84687522
   0.00000000-25.35211917 68.46875221
   0.00000000-12.38845074 27.75500035
   0.00000000-23.62139608 64.59125203
   2.00931503-11.08203106 30.66312549
   2.00931503-17.12280714 55.86687663
   0.00000000 -6.31416520 25.81625026
   2.00931503 -6.73846861 32.60187557
   2.00931503 -7.62058488 22.90812513
   2.00931503-26.65853885 65.56062708
   0.00000000-27.96495853 62.65250194
   0.00000000 -8.04488829 29.69375044
   0.00000000-10.65772765 23.87750018
   2.00931503-22.31497640 67.49937716
   0.00000000-20.60521103 57.83381167
   0.00000000-23.21805039 52.01756140
   0.00000000-19.75660422 44.26256105
   2.00931503-18.45018454 47.17068618
   2.00931503-19.29879135 60.74193680
   2.00931503-21.91163071 54.92568654
   0.00000000 -8.49014942 30.69131043
   0.00000000-15.41304177 46.20131114
   2.00931503-14.10662209 49.10943627
   2.00931503-12.37589900 45.23193610
   0.00000000-24.06665721 65.58881202
   0.00000000-21.48732730 48.14006123
   2.00931503-20.18090762 51.04818636
   2.00931503-22.76023753 68.49693715
   2.00931503 -8.06584601 23.90568512
   0.00000000-30.14094274 67.52756211
   0.00000000-17.14376486 50.07881132
   2.00931503-15.83734518 52.98693645
   2.00931503 -3.72228356 25.84443521
   0.00000000-25.79738030 69.46631220
   2.00931503-16.71946145 43.29318601
   0.00000000-11.10298878 24.87506017
   2.00931503 -7.18372974 33.59943557
   2.00931503-11.52729219 31.66068548
   0.00000000-14.56443495 32.63006052
   2.00931503-13.25801527 35.53818565
   2.00931503-21.02951444 64.61943698
   0.00000000-22.33593412 61.71131185
   0.00000000-12.83371186 28.75256034
   0.00000000-10.22087251 34.56881061
   2.00931503 -8.91445283 37.47693574
   2.00931503-23.64235380 58.80318671
   0.00000000-28.41021966 63.65006193
   0.00000000-13.68231868 42.32381096
   2.00931503-27.10379998 66.55818707
   2.00931503-14.98873836 39.41568583
   2.00931503 -5.45300665 29.72193539
   2.00931503-17.56806827 56.86443663
   0.00000000 -6.75942633 26.81381026
   0.00000000-11.95159559 38.44631079
   2.00931503-10.64517591 41.35443592
   2.00931503-25.37307689 62.68068689
   0.00000000-26.67949657 59.77256176
   0.00000000-18.02588113 40.38506087
   0.00000000-18.87448795 53.95631149
   2.00931503 -9.79656910 27.78318530
   0.00000000-16.29515804 36.50756070
   0.00000000-24.94877348 55.89506158
   0.00000000-27.49218424 61.59330166
   2.00931503-22.72431838 56.74642644
   0.00000000-21.41789870 59.65455157
   2.00931503-18.38075594 58.68517653
   2.00931503-24.45504147 60.62392662
   0.00000000-23.14862179 63.53205175
   2.00931503-20.11147903 62.56267671
   0.00000000-29.22290733 65.47080184
   2.00931503-26.18576456 64.50142679
   0.00000000-25.76146115 57.71580148
   2.00931503-16.65003285 54.80767635
   2.00931503-11.45786359 43.17517582
   2.00931503-20.99359530 52.86892626
   2.00931503-12.33997986 33.48142538
   0.00000000-15.37712262 34.45080043
   2.00931503 -6.26569432 31.54267529
   0.00000000 -9.30283709 32.51205034
   2.00931503-10.60925677 29.60392520
   0.00000000-13.64639954 30.57330025
   0.00000000-11.03356018 36.38955051
   2.00931503 -4.53497123 27.66517512
   2.00931503 -8.87853368 25.72642503
   0.00000000-11.91567645 26.69580007
   2.00931503 -2.80424815 23.78767494
   0.00000000 -5.84139091 24.75704998
   2.00931503 -7.14781059 21.84892485
   0.00000000-10.18495336 22.81829990
   0.00000000 -7.57211400 28.63455016
   2.00931503 -7.99641741 35.42017547
   0.00000000-17.10784571 38.32830060
   2.00931503-14.07070294 37.35892556
   0.00000000-24.03073806 53.83830131
   2.00931503-14.91930976 50.93017618
   0.00000000-17.95645253 51.89955122
   2.00931503-19.26287221 48.99142609
   0.00000000-22.30001498 49.96080113
   2.00931503-13.18858667 47.05267600
   0.00000000-16.22572944 48.02205104
   2.00931503-17.53214912 45.11392591
   0.00000000-20.56929189 46.08330096
   0.00000000-24.87934488 67.40955193
   0.00000000-14.49500635 44.14455087
   2.00931503-15.80142603 41.23642573
   0.00000000-18.83856880 42.20580078
   2.00931503 -9.72714050 39.29767565
   0.00000000-12.76428327 40.26705069
   0.00000000-19.68717562 55.77705140
   2.00931503-21.84220211 66.44017688
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  227003
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  227098
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  227330
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  227068
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  227093
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  227312
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  227029
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  226924
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  227276

 maximum and minimum number of plane-waves per node :     56890    56665

 maximum number of plane-waves:    227330
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  237
   IXMIN=  -10   IYMIN=  -25   IZMIN= -237


 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  1183124. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     229098. kBytes
   fftplans  :     100358. kBytes
   grid      :     174307. kBytes
   one-center:        110. kBytes
   wavefun   :     649251. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =475
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 460275 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     480.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          974 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.115
 Maximum number of real-space cells 9x 4x 1
 Maximum number of reciprocal cells 1x 2x15

    FEWALD:  cpu time      0.0136: real time      0.0136


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




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


    POTLOK:  cpu time      1.5728: real time      1.5831
    SETDIJ:  cpu time      0.0134: real time      0.0136
     EDDAV:  cpu time    538.5135: real time    542.9122
       DOS:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time    540.1044: real time    544.5138

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) : 0.4574649E+04  (-0.2486486E+05)
 number of electron     480.0000000 magnetization 
 augmentation part      480.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.002094      0.004691 electrons x Angstroem
 Tr[quadrupol]     -5757.636136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.133213 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.73510932
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -829477.75764439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1625.33335413
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.00322709
  eigenvalues    EBANDS =     -1116.58184526
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4574.64920013 eV

  energy without entropy =     4574.65242722  energy(sigma->0) =     4574.65081368


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




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


     EDDAV:  cpu time    695.1753: real time    700.8203
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time    695.1775: real time    700.8226

 eigenvalue-minimisations  :  7944
 total energy-change (2. order) :-0.4658792E+04  (-0.4483129E+04)
 number of electron     480.0000000 magnetization 
 augmentation part      480.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.002094      0.004691 electrons x Angstroem
 Tr[quadrupol]     -5757.636136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.133213 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.73510932
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -829477.75764439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1625.33335413
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5775.37686743
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.14259495 eV

  energy without entropy =      -84.14259495  energy(sigma->0) =      -84.14259495


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




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


     EDDAV:  cpu time    600.0176: real time    605.1181
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time    600.0187: real time    605.1192

 eigenvalue-minimisations  :  6656
 total energy-change (2. order) :-0.9243787E+03  (-0.9188700E+03)
 number of electron     480.0000000 magnetization 
 augmentation part      480.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.002094      0.004691 electrons x Angstroem
 Tr[quadrupol]     -5757.636136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.133213 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.73510932
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -829477.75764439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1625.33335413
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6699.75557000
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.52129752 eV

  energy without entropy =    -1008.52129752  energy(sigma->0) =    -1008.52129752


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




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


     EDDAV:  cpu time    587.7305: real time    592.4569
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time    587.7322: real time    592.4586

 eigenvalue-minimisations  :  6488
 total energy-change (2. order) :-0.3825651E+02  (-0.3800843E+02)
 number of electron     480.0000000 magnetization 
 augmentation part      480.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.002094      0.004691 electrons x Angstroem
 Tr[quadrupol]     -5757.636136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.133213 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.73510932
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -829477.75764439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1625.33335413
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6738.01207796
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1046.77780548 eV

  energy without entropy =    -1046.77780548  energy(sigma->0) =    -1046.77780548


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




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


     EDDAV:  cpu time    704.3075: real time    710.0387
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time     11.3833: real time     11.4539
    MIXING:  cpu time      0.0693: real time      0.0696
    --------------------------------------------
      LOOP:  cpu time    715.7630: real time    721.5651

 eigenvalue-minimisations  :  8128
 total energy-change (2. order) :-0.1642771E+01  (-0.1640720E+01)
 number of electron     480.0000014 magnetization 
 augmentation part       16.8984479 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.002094      0.004691 electrons x Angstroem
 Tr[quadrupol]     -5757.636136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.133213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58468E+01    rms(broyden)= 0.58468E+01
  rms(prec ) = 0.58727E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.73510932
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -829477.75764439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1625.33335413
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6739.65484868
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.42057619 eV

  energy without entropy =    -1048.42057619  energy(sigma->0) =    -1048.42057619


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




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


    POTLOK:  cpu time      1.6011: real time      1.6103
    SETDIJ:  cpu time      0.0206: real time      0.0207
     EDDAV:  cpu time    631.7056: real time    636.7067
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time     11.4171: real time     11.4896
    MIXING:  cpu time      0.0582: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time    644.8052: real time    649.8882

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) : 0.7807604E+02  (-0.1656429E+02)
 number of electron     480.0000007 magnetization 
 augmentation part       14.7258244 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.217190     -0.486592 electrons x Angstroem
 Tr[quadrupol]     -5759.567705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.008086 eV
 added-field ion interaction         13.818638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32187E+01    rms(broyden)= 0.32187E+01
  rms(prec ) = 0.32301E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3417
  1.3417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.67887532
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830256.75344356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1676.03490303
  PAW double counting   =     24148.81068350   -24243.62697478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5937.33688498
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -970.34453919 eV

  energy without entropy =     -970.34453919  energy(sigma->0) =     -970.34453919


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




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


    POTLOK:  cpu time      1.5752: real time      1.5833
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time    628.1908: real time    633.6020
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     11.4183: real time     11.5149
    MIXING:  cpu time      0.0545: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time    641.2651: real time    646.7813

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) : 0.1502859E+02  (-0.4887606E+01)
 number of electron     480.0000009 magnetization 
 augmentation part       14.6841999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.424333     -0.950673 electrons x Angstroem
 Tr[quadrupol]     -5761.416172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.030865 eV
 added-field ion interaction         26.998014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14926E+01    rms(broyden)= 0.14926E+01
  rms(prec ) = 0.15066E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4785
  0.9376  2.0195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.83547198
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830596.01360954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1699.29013131
  PAW double counting   =     33834.76548405   -33933.99280508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5615.04892167
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.31594669 eV

  energy without entropy =     -955.31594669  energy(sigma->0) =     -955.31594669


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




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


    POTLOK:  cpu time      1.5778: real time      1.5859
    SETDIJ:  cpu time      0.0128: real time      0.0130
     EDDAV:  cpu time    640.4814: real time    647.0706
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     11.5040: real time     11.6031
    MIXING:  cpu time      0.0576: real time      0.0579
    --------------------------------------------
      LOOP:  cpu time    653.6348: real time    660.3317

 eigenvalue-minimisations  :  7208
 total energy-change (2. order) :-0.3520731E+01  (-0.1045920E+01)
 number of electron     480.0000008 magnetization 
 augmentation part       13.9689274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.702252     -1.573321 electrons x Angstroem
 Tr[quadrupol]     -5764.403190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084535 eV
 added-field ion interaction         44.680487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28381E+01    rms(broyden)= 0.28381E+01
  rms(prec ) = 0.34866E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0075
  2.0035  0.9389  0.0800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.46427530
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830766.57255552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1711.36236978
  PAW double counting   =     41403.84722032   -41505.10667191
  entropy T*S    EENTRO =        -0.00234632
  eigenvalues    EBANDS =     -5475.67727190
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -958.83667798 eV

  energy without entropy =     -958.83433166  energy(sigma->0) =     -958.83550482


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




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


    POTLOK:  cpu time      1.5613: real time      1.5697
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time    616.5784: real time    621.4555
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     11.3939: real time     11.4872
    MIXING:  cpu time      0.0555: real time      0.0558
    --------------------------------------------
      LOOP:  cpu time    629.6099: real time    634.5890

 eigenvalue-minimisations  :  6888
 total energy-change (2. order) : 0.5251315E+01  (-0.2866511E+01)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1769247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.563027     -1.261403 electrons x Angstroem
 Tr[quadrupol]     -5763.892048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.054339 eV
 added-field ion interaction         35.822372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51324E+00    rms(broyden)= 0.51321E+00
  rms(prec ) = 0.54590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0632
  2.0718  1.2310  0.8806  0.0695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       312.63635668
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830760.28965885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.80985563
  PAW double counting   =     41371.63359695   -41472.80507642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5467.41873915
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.58536290 eV

  energy without entropy =     -953.58536290  energy(sigma->0) =     -953.58536290


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




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


    POTLOK:  cpu time      1.5632: real time      1.5708
    SETDIJ:  cpu time      0.0351: real time      0.0352
     EDDAV:  cpu time    611.4843: real time    616.4483
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     11.4243: real time     11.4980
    MIXING:  cpu time      0.0619: real time      0.0622
    --------------------------------------------
      LOOP:  cpu time    624.5700: real time    629.6156

 eigenvalue-minimisations  :  6872
 total energy-change (2. order) : 0.3727323E+00  (-0.2040363E+00)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1129710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.597443     -1.338507 electrons x Angstroem
 Tr[quadrupol]     -5764.604317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061185 eV
 added-field ion interaction         38.012051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25726E+00    rms(broyden)= 0.25726E+00
  rms(prec ) = 0.31490E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0940
  2.1724  1.5196  0.8541  0.8541  0.0699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.81918964
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830750.10033872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.44324531
  PAW double counting   =     42687.50367412   -42787.97778055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5479.74892266
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.21263058 eV

  energy without entropy =     -953.21263058  energy(sigma->0) =     -953.21263058


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




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


    POTLOK:  cpu time      1.5592: real time      1.5675
    SETDIJ:  cpu time      0.0587: real time      0.0589
     EDDAV:  cpu time    636.2699: real time    641.5238
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4464: real time     11.5187
    MIXING:  cpu time      0.0575: real time      0.0577
    --------------------------------------------
      LOOP:  cpu time    649.3929: real time    654.7279

 eigenvalue-minimisations  :  7136
 total energy-change (2. order) : 0.2876808E+00  (-0.3262769E-01)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1492547 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.642498     -1.439448 electrons x Angstroem
 Tr[quadrupol]     -5765.713290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070761 eV
 added-field ion interaction         40.878638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21867E+00    rms(broyden)= 0.21867E+00
  rms(prec ) = 0.26965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1133
  2.2226  1.4975  1.1443  0.9867  0.7591  0.0700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.67619953
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830752.59942885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.36120391
  PAW double counting   =     43233.30751666   -43333.38539490
  entropy T*S    EENTRO =        -0.00308026
  eigenvalues    EBANDS =     -5480.13026814
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.92494978 eV

  energy without entropy =     -952.92186952  energy(sigma->0) =     -952.92340965


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




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


    POTLOK:  cpu time      1.5541: real time      1.5625
    SETDIJ:  cpu time      0.0612: real time      0.0614
     EDDAV:  cpu time    624.3326: real time    629.4294
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     11.4725: real time     11.5644
    MIXING:  cpu time      0.0597: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time    637.4817: real time    642.6795

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) : 0.1829446E+00  (-0.9557065E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1528492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.669494     -1.499929 electrons x Angstroem
 Tr[quadrupol]     -5766.497873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076832 eV
 added-field ion interaction         42.596255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19269E+00    rms(broyden)= 0.19269E+00
  rms(prec ) = 0.21138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9872
  2.2160  1.5163  1.1786  0.9654  0.7576  0.0700  0.2065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.38774531
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830760.56843068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.58016528
  PAW double counting   =     43317.70585850   -43417.67642793
  entropy T*S    EENTRO =        -0.00932688
  eigenvalues    EBANDS =     -5474.00989107
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.74200519 eV

  energy without entropy =     -952.73267831  energy(sigma->0) =     -952.73734175


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




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


    POTLOK:  cpu time      1.5699: real time      1.5799
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    610.9092: real time    615.8763
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time     11.4615: real time     11.5430
    MIXING:  cpu time      0.0603: real time      0.0606
    --------------------------------------------
      LOOP:  cpu time    624.0142: real time    629.0732

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) : 0.1112810E-01  (-0.3429251E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1636028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.667914     -1.496389 electrons x Angstroem
 Tr[quadrupol]     -5766.498359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076470 eV
 added-field ion interaction         42.495711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17857E+00    rms(broyden)= 0.17857E+00
  rms(prec ) = 0.22479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9952
  2.2798  1.5956  1.5956  0.8209  0.7761  0.0700  0.5280  0.2961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.28756417
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830760.56728475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.57946407
  PAW double counting   =     43313.35892464   -43413.31923834
  entropy T*S    EENTRO =        -0.00524211
  eigenvalues    EBANDS =     -5473.91336702
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.73087708 eV

  energy without entropy =     -952.72563497  energy(sigma->0) =     -952.72825603


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




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


    POTLOK:  cpu time      1.5550: real time      1.5635
    SETDIJ:  cpu time      0.0566: real time      0.0567
     EDDAV:  cpu time    617.2727: real time    622.2301
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     11.3921: real time     11.5778
    MIXING:  cpu time      0.0657: real time      0.0661
    --------------------------------------------
      LOOP:  cpu time    630.3440: real time    635.4963

 eigenvalue-minimisations  :  6872
 total energy-change (2. order) : 0.9341811E-02  (-0.1279174E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.0926632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.692714     -1.551952 electrons x Angstroem
 Tr[quadrupol]     -5767.102023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082254 eV
 added-field ion interaction         44.073632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43445E+00    rms(broyden)= 0.43444E+00
  rms(prec ) = 0.49348E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8956
  2.2807  1.6055  1.6055  0.8139  0.7764  0.0700  0.4799  0.3940  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.85970022
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.06458827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.75463757
  PAW double counting   =     43334.18989159   -43434.10182056
  entropy T*S    EENTRO =        -0.00765246
  eigenvalues    EBANDS =     -5469.20000563
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.72153527 eV

  energy without entropy =     -952.71388281  energy(sigma->0) =     -952.71770904


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




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


    POTLOK:  cpu time      1.5746: real time      1.5861
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    604.1832: real time    609.0750
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4716: real time     11.5517
    MIXING:  cpu time      0.0582: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time    617.3112: real time    622.2951

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) : 0.5802426E-01  (-0.9200340E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1070694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.692104     -1.550585 electrons x Angstroem
 Tr[quadrupol]     -5767.094323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082109 eV
 added-field ion interaction         44.034812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33586E+00    rms(broyden)= 0.33586E+00
  rms(prec ) = 0.37256E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  2.2750  1.5964  1.5964  0.8240  0.7916  0.3752  0.3752  0.0700  0.1218  0.1218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.82102508
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.07635842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.76099077
  PAW double counting   =     43332.31259036   -43432.22052773
  entropy T*S    EENTRO =        -0.00964297
  eigenvalues    EBANDS =     -5469.09989037
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.66351101 eV

  energy without entropy =     -952.65386804  energy(sigma->0) =     -952.65868953


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




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


    POTLOK:  cpu time      1.5739: real time      1.5834
    SETDIJ:  cpu time      0.0435: real time      0.0437
     EDDAV:  cpu time    605.0676: real time    609.9077
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5014: real time     11.5744
    MIXING:  cpu time      0.0671: real time      0.0675
    --------------------------------------------
      LOOP:  cpu time    618.2547: real time    623.1778

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) :-0.1447361E-01  (-0.4160643E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.0998912 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.692723     -1.551971 electrons x Angstroem
 Tr[quadrupol]     -5767.103768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082256 eV
 added-field ion interaction         44.074178 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38171E+00    rms(broyden)= 0.38171E+00
  rms(prec ) = 0.42797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.2723  1.6186  1.6186  0.8040  0.8040  0.5001  0.3592  0.3592  0.2945  0.0700
  0.0806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.86024456
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.08560094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.75611423
  PAW double counting   =     43331.41558784   -43431.32331957
  entropy T*S    EENTRO =        -0.00874384
  eigenvalues    EBANDS =     -5469.14056917
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.67798462 eV

  energy without entropy =     -952.66924078  energy(sigma->0) =     -952.67361270


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




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


    POTLOK:  cpu time      1.5550: real time      1.5628
    SETDIJ:  cpu time      0.0210: real time      0.0211
     EDDAV:  cpu time    635.4287: real time    640.5366
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     11.5085: real time     11.5862
    MIXING:  cpu time      0.0680: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    648.5829: real time    653.7770

 eigenvalue-minimisations  :  7088
 total energy-change (2. order) : 0.3389051E-01  (-0.2328460E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1038419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.694664     -1.556321 electrons x Angstroem
 Tr[quadrupol]     -5767.164624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082718 eV
 added-field ion interaction         44.197708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30194E+00    rms(broyden)= 0.30194E+00
  rms(prec ) = 0.34417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  2.2671  1.6188  1.6188  0.8050  0.8050  0.4721  0.4721  0.5444  0.2799  0.0700
  0.0898  0.0898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.98331254
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.58420059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.76003969
  PAW double counting   =     43326.85254402   -43426.75233454
  entropy T*S    EENTRO =        -0.01084052
  eigenvalues    EBANDS =     -5468.74091699
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.64409412 eV

  energy without entropy =     -952.63325359  energy(sigma->0) =     -952.63867386


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




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


    POTLOK:  cpu time      1.5580: real time      1.5713
    SETDIJ:  cpu time      0.0297: real time      0.0298
     EDDAV:  cpu time    632.5765: real time    637.8308
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time     11.4854: real time     11.5663
    MIXING:  cpu time      0.0665: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time    645.7177: real time    651.0665

 eigenvalue-minimisations  :  7160
 total energy-change (2. order) : 0.2004184E-01  (-0.1213602E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1150880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.693861     -1.554520 electrons x Angstroem
 Tr[quadrupol]     -5767.170774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082527 eV
 added-field ion interaction         44.146576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25500E+00    rms(broyden)= 0.25500E+00
  rms(prec ) = 0.27995E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.2810  1.6070  1.6070  0.9875  0.9875  0.8265  0.7089  0.7089  0.3294  0.0700
  0.2254  0.1913  0.0844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.93237187
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.25301042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.73649684
  PAW double counting   =     43321.66201190   -43421.55581813
  entropy T*S    EENTRO =        -0.01119938
  eigenvalues    EBANDS =     -5468.98320722
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.62405228 eV

  energy without entropy =     -952.61285289  energy(sigma->0) =     -952.61845258


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




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


    POTLOK:  cpu time      1.5715: real time      1.5794
    SETDIJ:  cpu time      0.0219: real time      0.0220
     EDDAV:  cpu time    597.9944: real time    602.7068
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     11.5255: real time     11.6002
    MIXING:  cpu time      0.0677: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time    611.1829: real time    615.9786

 eigenvalue-minimisations  :  6560
 total energy-change (2. order) :-0.7943986E-02  (-0.3634502E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1002438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.698482     -1.564875 electrons x Angstroem
 Tr[quadrupol]     -5767.320727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083630 eV
 added-field ion interaction         44.440621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34012E+00    rms(broyden)= 0.34012E+00
  rms(prec ) = 0.38714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8327
  2.2995  1.6329  1.6329  1.2907  1.2907  0.8135  0.7105  0.6176  0.6176  0.2260
  0.2260  0.0700  0.1457  0.0846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.22531399
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830768.08035733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.72134566
  PAW double counting   =     43317.73408286   -43417.61763337
  entropy T*S    EENTRO =        -0.01049061
  eigenvalues    EBANDS =     -5468.45255973
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.63199626 eV

  energy without entropy =     -952.62150565  energy(sigma->0) =     -952.62675095


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




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


    POTLOK:  cpu time      1.5590: real time      1.5667
    SETDIJ:  cpu time      0.0233: real time      0.0234
     EDDAV:  cpu time    627.6884: real time    632.6616
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     11.5018: real time     11.5753
    MIXING:  cpu time      0.1009: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time    640.8751: real time    645.9300

 eigenvalue-minimisations  :  7032
 total energy-change (2. order) : 0.5559555E-01  (-0.5255558E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1056918 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.703620     -1.576385 electrons x Angstroem
 Tr[quadrupol]     -5767.502996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084864 eV
 added-field ion interaction         44.767504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21668E+00    rms(broyden)= 0.21668E+00
  rms(prec ) = 0.25355E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8561
  2.3077  1.7100  1.7100  1.4241  1.4241  0.7762  0.7762  0.8302  0.8302  0.3492
  0.0700  0.1989  0.1989  0.1518  0.0846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.55096233
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830769.42774348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.72522470
  PAW double counting   =     43307.59838406   -43407.46501774
  entropy T*S    EENTRO =        -0.01411555
  eigenvalues    EBANDS =     -5467.39239730
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.57640071 eV

  energy without entropy =     -952.56228516  energy(sigma->0) =     -952.56934293


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




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


    POTLOK:  cpu time      1.5833: real time      1.5922
    SETDIJ:  cpu time      0.0284: real time      0.0285
     EDDAV:  cpu time    626.2171: real time    631.2666
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     11.5072: real time     11.5889
    MIXING:  cpu time      0.0806: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time    639.4186: real time    644.5592

 eigenvalue-minimisations  :  6984
 total energy-change (2. order) : 0.3241260E-01  (-0.1096852E-01)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1092555 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.710926     -1.592755 electrons x Angstroem
 Tr[quadrupol]     -5767.797097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086636 eV
 added-field ion interaction         45.232386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14166E+00    rms(broyden)= 0.14166E+00
  rms(prec ) = 0.16955E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.3011  1.7147  1.7147  1.4199  1.4199  0.8330  0.8330  0.7747  0.7747  0.3559
  0.0700  0.2007  0.2007  0.1500  0.0846  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.01407285
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830771.05675925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70197521
  PAW double counting   =     43286.89905244   -43386.73975763
  entropy T*S    EENTRO =        -0.01493686
  eigenvalues    EBANDS =     -5466.19593714
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54398811 eV

  energy without entropy =     -952.52905124  energy(sigma->0) =     -952.53651968


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




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


    POTLOK:  cpu time      1.5711: real time      1.5797
    SETDIJ:  cpu time      0.0359: real time      0.0360
     EDDAV:  cpu time    570.8915: real time    575.4915
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4899: real time     11.5652
    MIXING:  cpu time      0.0838: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time    584.0733: real time    588.7578

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) :-0.2194618E-02  (-0.7473901E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1082297 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.711060     -1.593054 electrons x Angstroem
 Tr[quadrupol]     -5767.802660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086669 eV
 added-field ion interaction         45.240878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15379E+00    rms(broyden)= 0.15379E+00
  rms(prec ) = 0.18373E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.3005  1.7440  1.7440  1.3834  1.3834  0.8350  0.8350  0.7779  0.7779  0.3541
  0.0700  0.2005  0.2005  0.1485  0.0846  0.1266  0.1266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.02253218
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830771.09231312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70078449
  PAW double counting   =     43286.27889233   -43386.11909365
  entropy T*S    EENTRO =        -0.01491550
  eigenvalues    EBANDS =     -5466.17037173
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54618273 eV

  energy without entropy =     -952.53126723  energy(sigma->0) =     -952.53872498


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




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


    POTLOK:  cpu time      1.5621: real time      1.5699
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    651.9776: real time    657.5030
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5178: real time     11.5907
    MIXING:  cpu time      0.0830: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time    665.1566: real time    670.7636

 eigenvalue-minimisations  :  7336
 total energy-change (2. order) :-0.1219088E-02  (-0.9593404E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1058175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.711564     -1.594182 electrons x Angstroem
 Tr[quadrupol]     -5767.822260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086791 eV
 added-field ion interaction         45.272922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16899E+00    rms(broyden)= 0.16899E+00
  rms(prec ) = 0.20241E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.2739  1.7981  1.7981  1.3311  1.3311  0.8023  0.8023  0.8458  0.8458  0.4935
  0.3302  0.0700  0.2570  0.2570  0.2347  0.1804  0.0846  0.1400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.05445367
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830771.24746151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70248568
  PAW double counting   =     43285.52354974   -43385.36186545
  entropy T*S    EENTRO =        -0.01496810
  eigenvalues    EBANDS =     -5466.05189811
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54740181 eV

  energy without entropy =     -952.53243371  energy(sigma->0) =     -952.53991776


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




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


    POTLOK:  cpu time      1.5630: real time      1.5717
    SETDIJ:  cpu time      0.0340: real time      0.0341
     EDDAV:  cpu time    578.6375: real time    583.3297
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     11.4838: real time     11.5562
    MIXING:  cpu time      0.0909: real time      0.0914
    --------------------------------------------
      LOOP:  cpu time    591.8107: real time    596.5845

 eigenvalue-minimisations  :  6356
 total energy-change (2. order) :-0.1205633E-01  (-0.6665075E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.0932681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.712967     -1.597326 electrons x Angstroem
 Tr[quadrupol]     -5767.847396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087134 eV
 added-field ion interaction         45.362189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24908E+00    rms(broyden)= 0.24908E+00
  rms(prec ) = 0.30285E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  2.2812  1.7963  1.7963  1.2863  1.2863  0.8427  0.8427  0.7987  0.7987  0.5908
  0.5908  0.3574  0.0700  0.2269  0.2136  0.2136  0.1648  0.0846  0.1329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.14337792
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830771.47740801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70458774
  PAW double counting   =     43283.15344370   -43382.99093937
  entropy T*S    EENTRO =        -0.01433698
  eigenvalues    EBANDS =     -5465.92648541
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55945814 eV

  energy without entropy =     -952.54512116  energy(sigma->0) =     -952.55228965


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




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


    POTLOK:  cpu time      1.5590: real time      1.5686
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    551.0967: real time    555.4494
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time     11.4911: real time     11.5624
    MIXING:  cpu time      0.0960: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time    564.2560: real time    568.6901

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) : 0.1545172E-01  (-0.7114885E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1100050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.711638     -1.594348 electrons x Angstroem
 Tr[quadrupol]     -5767.857365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086810 eV
 added-field ion interaction         45.277633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15393E+00    rms(broyden)= 0.15393E+00
  rms(prec ) = 0.17897E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.1235  2.1235  1.9313  1.2450  1.2450  1.0391  1.0391  0.8251  0.8251  0.9907
  0.8376  0.4177  0.4177  0.2802  0.0700  0.2115  0.2115  0.1540  0.0846  0.1244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.05914582
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830771.37384224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.69890543
  PAW double counting   =     43284.65745079   -43384.49162411
  entropy T*S    EENTRO =        -0.01506829
  eigenvalues    EBANDS =     -5465.92727610
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54400643 eV

  energy without entropy =     -952.52893813  energy(sigma->0) =     -952.53647228


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




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


    POTLOK:  cpu time      1.5713: real time      1.5792
    SETDIJ:  cpu time      0.0252: real time      0.0253
     EDDAV:  cpu time    639.5607: real time    644.9283
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4975: real time     11.5713
    MIXING:  cpu time      0.0986: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time    652.7544: real time    658.2044

 eigenvalue-minimisations  :  7176
 total energy-change (2. order) :-0.2047999E-02  (-0.1354012E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1027583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.714221     -1.600136 electrons x Angstroem
 Tr[quadrupol]     -5767.980228

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087441 eV
 added-field ion interaction         45.441999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19562E+00    rms(broyden)= 0.19562E+00
  rms(prec ) = 0.23004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1089  2.1089  1.9584  1.2619  1.2619  1.0400  1.0400  0.8270  0.8270  0.9898
  0.8389  0.4146  0.4146  0.0700  0.2726  0.2118  0.2118  0.1521  0.0846  0.1193
  0.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.22288097
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830771.82773133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.68808558
  PAW double counting   =     43280.37573498   -43380.19964953
  entropy T*S    EENTRO =        -0.01585161
  eigenvalues    EBANDS =     -5465.63782575
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54605442 eV

  energy without entropy =     -952.53020281  energy(sigma->0) =     -952.53812862


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




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


    POTLOK:  cpu time      1.5600: real time      1.5682
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    582.3256: real time    587.0211
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time     11.5201: real time     11.5948
    MIXING:  cpu time      0.0991: real time      0.1088
    --------------------------------------------
      LOOP:  cpu time    595.5172: real time    600.3053

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.1855864E-02  (-0.1662416E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1041617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.714400     -1.600536 electrons x Angstroem
 Tr[quadrupol]     -5767.985883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087485 eV
 added-field ion interaction         45.453367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18367E+00    rms(broyden)= 0.18367E+00
  rms(prec ) = 0.21664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  2.1160  2.1160  2.0884  1.3571  1.3571  1.1784  0.9917  0.9917  0.8064  0.8064
  0.8397  0.6218  0.6218  0.4243  0.4243  0.2955  0.0700  0.2108  0.2108  0.0846
  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.23420535
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830771.71129100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.68326256
  PAW double counting   =     43280.41440292   -43380.23850925
  entropy T*S    EENTRO =        -0.01586587
  eigenvalues    EBANDS =     -5465.75870554
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54419856 eV

  energy without entropy =     -952.52833269  energy(sigma->0) =     -952.53626563


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




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


    POTLOK:  cpu time      1.5648: real time      1.5751
    SETDIJ:  cpu time      0.0292: real time      0.0292
     EDDAV:  cpu time    576.4843: real time    581.2046
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time     11.5131: real time     11.5901
    MIXING:  cpu time      0.1042: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time    589.6985: real time    594.5068

 eigenvalue-minimisations  :  6316
 total energy-change (2. order) : 0.6404010E-02  (-0.5171748E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1068297 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.715921     -1.603945 electrons x Angstroem
 Tr[quadrupol]     -5768.036590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087858 eV
 added-field ion interaction         45.550165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14395E+00    rms(broyden)= 0.14395E+00
  rms(prec ) = 0.17620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8394
  2.1180  2.1014  2.1014  1.4866  1.4866  1.0196  1.0196  1.1705  1.0264  1.0264
  0.8454  0.7056  0.7056  0.4774  0.4774  0.3736  0.3090  0.0700  0.2106  0.2106
  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.33062979
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830771.40126864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.65617521
  PAW double counting   =     43277.68524158   -43377.50854656
  entropy T*S    EENTRO =        -0.01611117
  eigenvalues    EBANDS =     -5466.13221703
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53779455 eV

  energy without entropy =     -952.52168338  energy(sigma->0) =     -952.52973896


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




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


    POTLOK:  cpu time      1.5590: real time      1.5671
    SETDIJ:  cpu time      0.0158: real time      0.0159
     EDDAV:  cpu time    559.5812: real time    564.1122
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time     11.5413: real time     11.6147
    MIXING:  cpu time      0.1075: real time      0.1081
    --------------------------------------------
      LOOP:  cpu time    572.8084: real time    577.4216

 eigenvalue-minimisations  :  6136
 total energy-change (2. order) : 0.3291149E-02  (-0.4460048E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1089188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.716984     -1.606325 electrons x Angstroem
 Tr[quadrupol]     -5768.052668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088119 eV
 added-field ion interaction         45.617774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11866E+00    rms(broyden)= 0.11866E+00
  rms(prec ) = 0.15095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8930
  2.2918  2.1901  2.1901  1.4292  1.4292  1.6760  1.6760  1.0387  1.0387  0.8650
  0.8650  0.7197  0.7197  0.6536  0.6536  0.4188  0.4188  0.3028  0.0700  0.2106
  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.39797832
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830770.86067775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.63355031
  PAW double counting   =     43276.47161671   -43376.29399868
  entropy T*S    EENTRO =        -0.01604413
  eigenvalues    EBANDS =     -5466.71523045
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53450340 eV

  energy without entropy =     -952.51845927  energy(sigma->0) =     -952.52648134


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




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


    POTLOK:  cpu time      1.5646: real time      1.5730
    SETDIJ:  cpu time      0.0339: real time      0.0340
     EDDAV:  cpu time    596.3920: real time    601.4762
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5226: real time     11.5957
    MIXING:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    609.6565: real time    614.8230

 eigenvalue-minimisations  :  6568
 total energy-change (2. order) : 0.5473534E-02  (-0.1264350E-02)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1176047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718190     -1.609027 electrons x Angstroem
 Tr[quadrupol]     -5768.072400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088415 eV
 added-field ion interaction         45.694502 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67246E-01    rms(broyden)= 0.67246E-01
  rms(prec ) = 0.86306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9219
  2.4177  2.4177  2.3212  1.4441  1.4441  1.8285  1.8285  0.9854  0.9854  0.8295
  0.8295  0.8902  0.8902  0.6620  0.6620  0.6169  0.4171  0.4171  0.3031  0.0700
  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.47440921
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830769.97214074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.60609974
  PAW double counting   =     43276.25355148   -43376.07587375
  entropy T*S    EENTRO =        -0.01555041
  eigenvalues    EBANDS =     -5467.64782767
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52902987 eV

  energy without entropy =     -952.51347946  energy(sigma->0) =     -952.52125466


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




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


    POTLOK:  cpu time      1.5734: real time      1.5818
    SETDIJ:  cpu time      0.0485: real time      0.0486
     EDDAV:  cpu time    597.9865: real time    602.7875
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     11.5466: real time     11.6193
    MIXING:  cpu time      0.1154: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time    611.2721: real time    616.1548

 eigenvalue-minimisations  :  6656
 total energy-change (2. order) : 0.1871672E-02  (-0.1435790E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1202598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.719046     -1.610947 electrons x Angstroem
 Tr[quadrupol]     -5768.079364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088626 eV
 added-field ion interaction         45.749018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51858E-01    rms(broyden)= 0.51858E-01
  rms(prec ) = 0.66678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9547
  2.8818  2.8818  2.2992  1.4507  1.4507  1.8492  1.8492  0.9758  0.9758  0.9595
  0.9595  0.8827  0.8827  0.6711  0.6711  0.5951  0.5951  0.4158  0.4158  0.3031
  0.0700  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.52871384
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830769.65744213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.59993354
  PAW double counting   =     43275.96209743   -43375.78321202
  entropy T*S    EENTRO =        -0.01528240
  eigenvalues    EBANDS =     -5468.01026872
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52715820 eV

  energy without entropy =     -952.51187580  energy(sigma->0) =     -952.51951700


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




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


    POTLOK:  cpu time      1.5621: real time      1.5703
    SETDIJ:  cpu time      0.0276: real time      0.0277
     EDDAV:  cpu time    572.6003: real time    577.1374
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4741: real time     11.5541
    MIXING:  cpu time      0.1229: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time    585.7884: real time    590.4143

 eigenvalue-minimisations  :  6244
 total energy-change (2. order) : 0.2161632E-02  (-0.2331755E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1271329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.720599     -1.614426 electrons x Angstroem
 Tr[quadrupol]     -5768.075576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089010 eV
 added-field ion interaction         45.847812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32308E-01    rms(broyden)= 0.32308E-01
  rms(prec ) = 0.34132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9865
  3.2092  3.2092  2.2586  1.4155  1.4155  1.7980  1.7980  1.0146  1.0146  1.1778
  1.0940  1.0940  0.7850  0.7224  0.7224  0.6515  0.6515  0.6109  0.4173  0.4173
  0.3030  0.0700  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.62712481
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830768.74542371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.57657581
  PAW double counting   =     43273.52099139   -43373.34176310
  entropy T*S    EENTRO =        -0.01432402
  eigenvalues    EBANDS =     -5468.99648000
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52499656 eV

  energy without entropy =     -952.51067254  energy(sigma->0) =     -952.51783455


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




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


    POTLOK:  cpu time      1.5592: real time      1.5672
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    601.1129: real time    605.9618
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5441: real time     11.6205
    MIXING:  cpu time      0.1364: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time    614.3651: real time    619.2992

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) :-0.4015725E-04  (-0.2331288E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1255370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.722494     -1.618670 electrons x Angstroem
 Tr[quadrupol]     -5768.071287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089478 eV
 added-field ion interaction         45.968355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42728E-01    rms(broyden)= 0.42728E-01
  rms(prec ) = 0.47263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9995
  3.5515  3.5515  2.2654  1.4270  1.4270  1.7077  1.7077  1.3161  1.3161  1.0251
  1.0251  0.9374  0.8332  0.7691  0.7691  0.6425  0.6425  0.5394  0.5394  0.4167
  0.4167  0.3030  0.0700  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.74719974
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830768.07037107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55832030
  PAW double counting   =     43272.27719098   -43372.09774790
  entropy T*S    EENTRO =        -0.01484158
  eigenvalues    EBANDS =     -5469.77308946
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52503672 eV

  energy without entropy =     -952.51019514  energy(sigma->0) =     -952.51761593


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




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


    POTLOK:  cpu time      1.5658: real time      1.5747
    SETDIJ:  cpu time      0.0227: real time      0.0228
     EDDAV:  cpu time    562.5438: real time    567.1936
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4748: real time     11.5532
    MIXING:  cpu time      0.1324: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time    575.7408: real time    580.4786

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.1081675E-02  (-0.1139792E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1318814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.723030     -1.619872 electrons x Angstroem
 Tr[quadrupol]     -5768.059557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089611 eV
 added-field ion interaction         46.002479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34207E-01    rms(broyden)= 0.34207E-01
  rms(prec ) = 0.37532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0204
  3.8515  3.8515  2.2260  1.4480  1.4480  1.6774  1.6774  1.4881  1.4881  1.0125
  1.0125  0.8337  0.8337  0.8757  0.8757  0.6549  0.6549  0.5624  0.5624  0.5618
  0.4180  0.4180  0.3030  0.0700  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.78119056
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.59622795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55327373
  PAW double counting   =     43272.99771166   -43372.81883905
  entropy T*S    EENTRO =        -0.01334465
  eigenvalues    EBANDS =     -5470.27602163
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52395505 eV

  energy without entropy =     -952.51061040  energy(sigma->0) =     -952.51728272


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




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


    POTLOK:  cpu time      1.5589: real time      1.5676
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    596.8675: real time    601.6066
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     11.5351: real time     11.6169
    MIXING:  cpu time      0.1352: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time    610.1089: real time    614.9395

 eigenvalue-minimisations  :  6632
 total energy-change (2. order) : 0.1274408E-02  (-0.2608420E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1308701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.724397     -1.622934 electrons x Angstroem
 Tr[quadrupol]     -5768.054110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089950 eV
 added-field ion interaction         46.089442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17612E-01    rms(broyden)= 0.17612E-01
  rms(prec ) = 0.20188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0065
  3.7983  3.7983  2.2439  1.4535  1.4535  1.6892  1.6892  1.5310  1.5310  0.9734
  0.9734  0.8485  0.8485  0.8734  0.8734  0.6439  0.6439  0.6212  0.6212  0.6374
  0.4565  0.4170  0.4170  0.3030  0.0700  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.86781458
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.28821953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55626298
  PAW double counting   =     43274.13444708   -43373.95593014
  entropy T*S    EENTRO =        -0.01346752
  eigenvalues    EBANDS =     -5470.67189037
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52268064 eV

  energy without entropy =     -952.50921312  energy(sigma->0) =     -952.51594688


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




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


    POTLOK:  cpu time      1.5803: real time      1.5905
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time    594.7212: real time    599.5413
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time     11.4984: real time     11.5740
    MIXING:  cpu time      0.1429: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    607.9693: real time    612.8763

 eigenvalue-minimisations  :  6556
 total energy-change (2. order) : 0.1618140E-04  (-0.4584344E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1322947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.724535     -1.623243 electrons x Angstroem
 Tr[quadrupol]     -5768.061598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089985 eV
 added-field ion interaction         46.098220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21363E-01    rms(broyden)= 0.21363E-01
  rms(prec ) = 0.26753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0221
  3.9615  3.9615  2.2209  1.8468  1.8468  1.4580  1.4580  1.5359  1.5359  0.9205
  0.9205  0.9058  0.9058  0.8085  0.8085  0.8681  0.8681  0.6437  0.6437  0.6118
  0.5194  0.4455  0.4160  0.4160  0.0700  0.3030  0.2106  0.2106  0.0846  0.1550
  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.87655857
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.28280886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55456366
  PAW double counting   =     43274.36406407   -43374.18512708
  entropy T*S    EENTRO =        -0.01313898
  eigenvalues    EBANDS =     -5470.68507811
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52266446 eV

  energy without entropy =     -952.50952548  energy(sigma->0) =     -952.51609497


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




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


    POTLOK:  cpu time      1.5583: real time      1.5683
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time    537.5306: real time    542.3081
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time     11.5206: real time     11.5920
    MIXING:  cpu time      0.1465: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time    550.7713: real time    555.6314

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) : 0.9414575E-04  (-0.8360325E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1333946 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.725211     -1.624758 electrons x Angstroem
 Tr[quadrupol]     -5768.058474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090153 eV
 added-field ion interaction         46.141251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25111E-01    rms(broyden)= 0.25111E-01
  rms(prec ) = 0.32755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0815
  4.3888  4.3888  2.1528  2.1528  2.0809  2.0809  1.4597  1.4597  1.3339  1.0354
  1.0354  0.9793  0.9793  0.7943  0.7943  0.8788  0.8788  0.7485  0.6523  0.6523
  0.6168  0.6168  0.4540  0.4169  0.4169  0.3030  0.0700  0.2106  0.2106  0.0846
  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.91942155
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830767.15463564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55354205
  PAW double counting   =     43274.86998651   -43374.69130374
  entropy T*S    EENTRO =        -0.01286939
  eigenvalues    EBANDS =     -5470.85501391
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52257031 eV

  energy without entropy =     -952.50970092  energy(sigma->0) =     -952.51613561


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




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


    POTLOK:  cpu time      1.5624: real time      1.5706
    SETDIJ:  cpu time      0.0373: real time      0.0374
     EDDAV:  cpu time    624.6329: real time    629.6515
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     11.4879: real time     11.5709
    MIXING:  cpu time      0.1530: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time    637.8748: real time    642.9861

 eigenvalue-minimisations  :  7012
 total energy-change (2. order) :-0.3249873E-03  (-0.1638184E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1352183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.727159     -1.629123 electrons x Angstroem
 Tr[quadrupol]     -5768.052478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090638 eV
 added-field ion interaction         46.265191 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35857E-01    rms(broyden)= 0.35857E-01
  rms(prec ) = 0.46543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1207
  4.8980  4.8980  2.2124  2.2124  2.2005  2.2005  1.4595  1.4595  1.5315  1.0352
  1.0352  0.9363  0.9363  0.8110  0.8110  0.8382  0.8382  0.8688  0.6578  0.6578
  0.7149  0.6615  0.6615  0.4541  0.4168  0.4168  0.3030  0.0700  0.2106  0.2106
  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.04287605
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830766.70059979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.54614747
  PAW double counting   =     43275.24053469   -43375.06183045
  entropy T*S    EENTRO =        -0.01241120
  eigenvalues    EBANDS =     -5471.42591433
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52289530 eV

  energy without entropy =     -952.51048410  energy(sigma->0) =     -952.51668970


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




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


    POTLOK:  cpu time      1.5652: real time      1.5736
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    567.5435: real time    572.3827
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time     11.5360: real time     11.6075
    MIXING:  cpu time      0.1582: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time    580.8203: real time    585.7404

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.6065844E-03  (-0.3448101E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1330668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.728438     -1.631988 electrons x Angstroem
 Tr[quadrupol]     -5768.048704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090957 eV
 added-field ion interaction         46.346576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26947E-01    rms(broyden)= 0.26947E-01
  rms(prec ) = 0.32497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1444
  5.2188  5.2188  2.4273  2.4273  2.2184  2.2184  1.4580  1.4580  1.5501  1.1459
  1.1459  1.0099  1.0099  0.7881  0.7881  0.8499  0.7734  0.7734  0.7591  0.7591
  0.6479  0.6479  0.5901  0.5901  0.4167  0.4167  0.4421  0.3030  0.0700  0.2106
  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.12394247
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830766.58080107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.54571833
  PAW double counting   =     43275.51053073   -43375.33208297
  entropy T*S    EENTRO =        -0.01311529
  eigenvalues    EBANDS =     -5471.62478318
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52228871 eV

  energy without entropy =     -952.50917342  energy(sigma->0) =     -952.51573107


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




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


    POTLOK:  cpu time      1.5650: real time      1.5732
    SETDIJ:  cpu time      0.0345: real time      0.0345
     EDDAV:  cpu time    537.5627: real time    541.7662
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5368: real time     11.6297
    MIXING:  cpu time      0.1706: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time    550.8708: real time    555.1766

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) : 0.4194660E-03  (-0.1937481E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1326776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.729377     -1.634090 electrons x Angstroem
 Tr[quadrupol]     -5768.045082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091191 eV
 added-field ion interaction         46.406269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27044E-01    rms(broyden)= 0.27044E-01
  rms(prec ) = 0.32371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1499
  5.3299  5.3299  2.4616  2.4616  2.2524  2.2524  1.4580  1.4580  1.5173  1.1983
  1.1983  1.0254  1.0254  0.8184  0.8184  0.8566  0.8041  0.8041  0.7120  0.7120
  0.7511  0.6421  0.6421  0.6389  0.6389  0.4478  0.4168  0.4168  0.3030  0.0700
  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.18340039
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830766.53104061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.54579638
  PAW double counting   =     43275.42457757   -43375.24624175
  entropy T*S    EENTRO =        -0.01315799
  eigenvalues    EBANDS =     -5471.73350550
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52186925 eV

  energy without entropy =     -952.50871126  energy(sigma->0) =     -952.51529025


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




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


    POTLOK:  cpu time      1.5605: real time      1.5683
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time    535.6029: real time    539.8434
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time     11.5724: real time     11.6532
    MIXING:  cpu time      0.1686: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time    548.9237: real time    553.2539

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) : 0.4344606E-03  (-0.6626534E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1320001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.730510     -1.636630 electrons x Angstroem
 Tr[quadrupol]     -5768.040870

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091475 eV
 added-field ion interaction         46.478383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23995E-01    rms(broyden)= 0.23995E-01
  rms(prec ) = 0.28068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1599
  5.1021  5.1021  2.7526  2.7526  2.2946  2.0559  1.4581  1.4581  1.6364  1.3343
  1.3343  1.0623  1.0623  0.9416  0.9416  0.7752  0.7752  0.8525  0.7743  0.7743
  0.7637  0.7637  0.6430  0.6430  0.6321  0.6321  0.4167  0.4167  0.4456  0.3030
  0.0700  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.25523100
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830766.38299493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.54400075
  PAW double counting   =     43275.50755255   -43375.32880082
  entropy T*S    EENTRO =        -0.01333291
  eigenvalues    EBANDS =     -5471.95139270
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52143479 eV

  energy without entropy =     -952.50810188  energy(sigma->0) =     -952.51476833


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




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


    POTLOK:  cpu time      1.5598: real time      1.5676
    SETDIJ:  cpu time      0.0263: real time      0.0264
     EDDAV:  cpu time    526.5193: real time    530.6334
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time     11.4624: real time     11.5431
    MIXING:  cpu time      0.1774: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time    539.7496: real time    543.9536

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) : 0.1005553E-02  (-0.6865518E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1306938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732470     -1.641021 electrons x Angstroem
 Tr[quadrupol]     -5768.038061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091966 eV
 added-field ion interaction         46.603099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16971E-01    rms(broyden)= 0.16971E-01
  rms(prec ) = 0.19874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1575
  5.9319  3.8168  2.7552  2.7552  2.3512  2.3512  1.4582  1.4582  1.6400  1.6400
  1.3819  1.0234  1.0234  1.0032  1.0032  0.8037  0.8037  0.8465  0.8384  0.8384
  0.7327  0.7327  0.6357  0.6357  0.6766  0.6268  0.6268  0.4167  0.4167  0.4458
  0.0700  0.3030  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.37945523
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830766.24316319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.53920486
  PAW double counting   =     43274.56429085   -43374.38497933
  entropy T*S    EENTRO =        -0.01364688
  eigenvalues    EBANDS =     -5472.20989304
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52042923 eV

  energy without entropy =     -952.50678236  energy(sigma->0) =     -952.51360580


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




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


    POTLOK:  cpu time      1.5490: real time      1.5602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time    566.3160: real time    570.9233
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.5600: real time     11.6320
    MIXING:  cpu time      0.1822: real time      0.1831
    --------------------------------------------
      LOOP:  cpu time    579.6195: real time    584.3109

 eigenvalue-minimisations  :  6200
 total energy-change (2. order) : 0.6051148E-03  (-0.3924152E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1288031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734462     -1.645483 electrons x Angstroem
 Tr[quadrupol]     -5768.025485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092467 eV
 added-field ion interaction         46.729810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79507E-02    rms(broyden)= 0.79506E-02
  rms(prec ) = 0.85909E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2017
  6.2075  3.7516  3.4039  3.4039  2.0395  2.0395  2.1223  2.1223  1.4582  1.4582
  1.4933  1.0127  1.0127  1.0499  1.0499  0.8439  0.8439  0.7544  0.7544  0.8438
  0.7983  0.7983  0.6395  0.6395  0.7104  0.7104  0.6316  0.6316  0.4167  0.4167
  0.4456  0.0700  0.3030  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.50566563
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830766.01720143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.53602341
  PAW double counting   =     43274.16838202   -43373.98813863
  entropy T*S    EENTRO =        -0.01406181
  eigenvalues    EBANDS =     -5472.55879558
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51982412 eV

  energy without entropy =     -952.50576231  energy(sigma->0) =     -952.51279322


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




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


    POTLOK:  cpu time      1.5637: real time      1.5720
    SETDIJ:  cpu time      0.0332: real time      0.0333
     EDDAV:  cpu time    612.6864: real time    617.5260
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time     11.4753: real time     11.5560
    MIXING:  cpu time      0.1987: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time    625.9608: real time    630.8907

 eigenvalue-minimisations  :  6776
 total energy-change (2. order) : 0.2773280E-03  (-0.1292585E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1239315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.738244     -1.653958 electrons x Angstroem
 Tr[quadrupol]     -5767.981424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093422 eV
 added-field ion interaction         46.970478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22292E-01    rms(broyden)= 0.22292E-01
  rms(prec ) = 0.30448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2562
  7.3473  4.0191  4.0191  3.1612  2.2813  2.2813  2.0982  2.0982  1.4582  1.4582
  1.5988  1.0253  1.0253  1.1138  1.1138  0.8800  0.8800  0.7734  0.7734  0.8593
  0.8593  0.7438  0.7438  0.6391  0.6391  0.6897  0.6897  0.6415  0.6415  0.4167
  0.4167  0.4457  0.0700  0.3030  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.74537853
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830765.35088361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52890403
  PAW double counting   =     43273.53218121   -43373.35175204
  entropy T*S    EENTRO =        -0.01487555
  eigenvalues    EBANDS =     -5473.45680163
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51954679 eV

  energy without entropy =     -952.50467124  energy(sigma->0) =     -952.51210902


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




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


    POTLOK:  cpu time      1.5579: real time      1.5666
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time    594.3295: real time    599.5658
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     11.5514: real time     11.6424
    MIXING:  cpu time      0.1964: real time      0.1978
    --------------------------------------------
      LOOP:  cpu time    607.6475: real time    612.9849

 eigenvalue-minimisations  :  6504
 total energy-change (2. order) : 0.2436053E-03  (-0.5383727E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1229837 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.741455     -1.661150 electrons x Angstroem
 Tr[quadrupol]     -5767.929157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094236 eV
 added-field ion interaction         47.174743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27328E-01    rms(broyden)= 0.27328E-01
  rms(prec ) = 0.36906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3104
  7.7103  5.1749  3.9866  3.9866  2.4085  2.1706  2.1706  1.4581  1.4581  1.8437
  1.8437  1.0263  1.0263  1.0528  1.0528  1.1039  1.1039  0.8169  0.8169  0.7680
  0.7680  0.8345  0.8345  0.6399  0.6399  0.7070  0.7070  0.6276  0.6276  0.6119
  0.4167  0.4167  0.4457  0.0700  0.3030  0.2106  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.94882908
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830764.58963468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52306039
  PAW double counting   =     43273.40136060   -43373.22053206
  entropy T*S    EENTRO =        -0.01496436
  eigenvalues    EBANDS =     -5474.41572442
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51930319 eV

  energy without entropy =     -952.50433882  energy(sigma->0) =     -952.51182100


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




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


    POTLOK:  cpu time      1.5711: real time      1.5808
    SETDIJ:  cpu time      0.0305: real time      0.0306
     EDDAV:  cpu time    573.6158: real time    578.3346
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4895: real time     11.5634
    MIXING:  cpu time      0.2051: real time      0.2066
    --------------------------------------------
      LOOP:  cpu time    586.9132: real time    591.7171

 eigenvalue-minimisations  :  6312
 total energy-change (2. order) : 0.5350521E-03  (-0.2868338E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1226291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.743552     -1.665850 electrons x Angstroem
 Tr[quadrupol]     -5767.886905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094770 eV
 added-field ion interaction         47.308201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28830E-01    rms(broyden)= 0.28830E-01
  rms(prec ) = 0.39050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3637
  8.9079  5.8465  4.2994  4.2994  2.2563  2.2563  2.2656  1.4582  1.4582  1.8738
  1.8738  1.2476  1.2476  1.0246  1.0246  1.0283  1.0283  0.8851  0.8851  0.7754
  0.7754  0.7927  0.7927  0.6404  0.6404  0.6976  0.6976  0.6392  0.6392  0.6072
  0.6072  0.4167  0.4167  0.4458  0.0700  0.3030  0.2106  0.2106  0.0846  0.1550
  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.08175369
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830763.99997053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52285049
  PAW double counting   =     43274.21317231   -43374.03268720
  entropy T*S    EENTRO =        -0.01499172
  eigenvalues    EBANDS =     -5475.13719745
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51876813 eV

  energy without entropy =     -952.50377642  energy(sigma->0) =     -952.51127228


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




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


    POTLOK:  cpu time      1.5623: real time      1.5709
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time    575.6833: real time    580.3858
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time     11.5376: real time     11.6199
    MIXING:  cpu time      0.2101: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time    589.0052: real time    593.8002

 eigenvalue-minimisations  :  6392
 total energy-change (2. order) : 0.1848777E-03  (-0.1162584E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1213227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.746696     -1.672892 electrons x Angstroem
 Tr[quadrupol]     -5767.834086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095573 eV
 added-field ion interaction         47.508187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36321E-01    rms(broyden)= 0.36321E-01
  rms(prec ) = 0.49279E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4737
 13.7759  5.1322  4.4156  4.4156  2.4061  2.4061  2.3406  1.4582  1.4582  1.8926
  1.8926  1.3406  1.3406  1.0250  1.0250  1.0665  1.0665  0.8731  0.8731  0.7787
  0.7787  0.7803  0.7803  0.8019  0.8019  0.6405  0.6405  0.6715  0.6715  0.6522
  0.6283  0.6283  0.4167  0.4167  0.4457  0.0700  0.3030  0.2106  0.2106  0.0846
  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.28093676
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830763.13855058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51627821
  PAW double counting   =     43273.59113735   -43373.41054503
  entropy T*S    EENTRO =        -0.01518666
  eigenvalues    EBANDS =     -5476.19095559
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51858326 eV

  energy without entropy =     -952.50339660  energy(sigma->0) =     -952.51098993


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




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


    POTLOK:  cpu time      1.5651: real time      1.5755
    SETDIJ:  cpu time      0.0283: real time      0.0284
     EDDAV:  cpu time    594.4364: real time    599.1434
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time     11.4986: real time     11.5694
    MIXING:  cpu time      0.2201: real time      0.2214
    --------------------------------------------
      LOOP:  cpu time    607.7509: real time    612.5404

 eigenvalue-minimisations  :  6608
 total energy-change (2. order) : 0.4187772E-03  (-0.7893728E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1219099 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.749706     -1.679636 electrons x Angstroem
 Tr[quadrupol]     -5767.777147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096346 eV
 added-field ion interaction         47.699725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32638E-01    rms(broyden)= 0.32638E-01
  rms(prec ) = 0.44557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4971
 15.6764  4.5735  4.5735  4.3565  2.4302  2.4302  2.2495  2.0628  2.0628  1.4582
  1.4582  1.0255  1.0255  1.2294  1.2294  1.0971  1.0971  0.8940  0.8940  0.9101
  0.9101  0.7787  0.7787  0.8043  0.8043  0.6404  0.6404  0.6721  0.6721  0.6305
  0.6305  0.6213  0.6213  0.4167  0.4167  0.4457  0.0700  0.3030  0.2106  0.2106
  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.47170246
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830762.24697915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51158919
  PAW double counting   =     43273.62435123   -43373.44354065
  entropy T*S    EENTRO =        -0.01511867
  eigenvalues    EBANDS =     -5477.26847115
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51816448 eV

  energy without entropy =     -952.50304581  energy(sigma->0) =     -952.51060514


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




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


    POTLOK:  cpu time      1.5644: real time      1.5728
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    579.0446: real time    583.5584
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5762: real time     11.6499
    MIXING:  cpu time      0.2243: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time    592.4213: real time    597.0183

 eigenvalue-minimisations  :  6372
 total energy-change (2. order) : 0.6966631E-04  (-0.4320633E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1216669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.751036     -1.682616 electrons x Angstroem
 Tr[quadrupol]     -5767.752781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096688 eV
 added-field ion interaction         47.784351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34485E-01    rms(broyden)= 0.34485E-01
  rms(prec ) = 0.46990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4919
 16.2158  4.5864  4.5864  4.5242  2.4665  2.4665  2.2674  1.9667  1.9667  1.4582
  1.4582  1.2615  1.2615  1.0259  1.0259  1.1076  1.1076  0.9390  0.9390  0.9015
  0.9015  0.7778  0.7778  0.7988  0.7988  0.6403  0.6403  0.6692  0.6692  0.6488
  0.6488  0.5918  0.5554  0.5554  0.4167  0.4167  0.4457  0.0700  0.3030  0.2106
  0.2106  0.0846  0.1550  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.55598621
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830761.84417721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51008205
  PAW double counting   =     43273.41363586   -43373.23278822
  entropy T*S    EENTRO =        -0.01517907
  eigenvalues    EBANDS =     -5477.75395669
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51809481 eV

  energy without entropy =     -952.50291574  energy(sigma->0) =     -952.51050528


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




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


    POTLOK:  cpu time      1.5733: real time      1.5810
    SETDIJ:  cpu time      0.0312: real time      0.0313
     EDDAV:  cpu time    500.2140: real time    504.1234
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     11.4829: real time     11.5577
    MIXING:  cpu time      0.2099: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time    513.5130: real time    517.5061

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) : 0.6408598E-04  (-0.2486844E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1216492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.753114     -1.687271 electrons x Angstroem
 Tr[quadrupol]     -5767.709781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097223 eV
 added-field ion interaction         47.916546 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34452E-01    rms(broyden)= 0.34452E-01
  rms(prec ) = 0.47086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4252
 12.8883  5.4445  3.2716  3.2716  2.2254  2.2254  2.1188  1.4271  1.4271  1.6182
  1.6182  1.3420  1.3420  1.2724  0.9673  0.9673  1.0501  1.0501  0.0167  0.8394
  0.8394  0.0853  0.1612  0.1612  0.2062  0.7549  0.7549  0.3642  0.3642  0.3668
  0.6917  0.6917  0.6137  0.6137  0.7550  0.7550  0.6407  0.6407  0.5403  0.6233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.68764562
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830761.18884784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50815780
  PAW double counting   =     43273.52275619   -43373.34186310
  entropy T*S    EENTRO =        -0.01519314
  eigenvalues    EBANDS =     -5478.53898854
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51803073 eV

  energy without entropy =     -952.50283758  energy(sigma->0) =     -952.51043416


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




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


    POTLOK:  cpu time      1.5658: real time      1.5759
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time    532.1293: real time    536.3378
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time     11.5263: real time     11.6028
    MIXING:  cpu time      0.2028: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    545.4429: real time    549.7394

 eigenvalue-minimisations  :  5772
 total energy-change (2. order) :-0.9169108E-04  (-0.3387114E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1215074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.752893     -1.686776 electrons x Angstroem
 Tr[quadrupol]     -5767.701227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097166 eV
 added-field ion interaction         47.902467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35802E-01    rms(broyden)= 0.35802E-01
  rms(prec ) = 0.48133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4017
 13.1697  5.3466  3.2771  3.2771  2.2436  2.2436  2.1120  1.4693  1.4693  1.5452
  1.5452  1.3700  1.3700  1.2833  0.9664  0.9664  1.0510  1.0510  0.8638  0.8638
  0.0271  0.7567  0.7567  0.0862  0.1540  0.1540  0.1898  0.2420  0.3440  0.3440
  0.3748  0.6765  0.6765  0.6156  0.6156  0.7596  0.7596  0.6184  0.6184  0.6070
  0.6070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.67362341
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830761.27980146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51452056
  PAW double counting   =     43274.32837067   -43374.14769475
  entropy T*S    EENTRO =        -0.01517276
  eigenvalues    EBANDS =     -5478.44027037
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51812242 eV

  energy without entropy =     -952.50294966  energy(sigma->0) =     -952.51053604


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




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


    POTLOK:  cpu time      1.5622: real time      1.5759
    SETDIJ:  cpu time      0.0351: real time      0.0352
     EDDAV:  cpu time    511.6650: real time    516.2040
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4963: real time     11.5688
    MIXING:  cpu time      0.2112: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time    524.9710: real time    529.5978

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) : 0.5245851E-04  (-0.5463117E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1215055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.754922     -1.691321 electrons x Angstroem
 Tr[quadrupol]     -5767.660964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097691 eV
 added-field ion interaction         48.031559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36788E-01    rms(broyden)= 0.36788E-01
  rms(prec ) = 0.49292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4505
 13.8351  5.7226  3.1443  3.1443  2.9914  2.2485  1.5140  1.5140  1.7527  1.7527
  1.8323  1.8323  1.2144  1.2144  0.9290  0.9290  1.0511  1.0511  0.8738  0.8738
  0.0200  0.9272  0.9272  0.0853  0.1610  0.1610  0.2055  0.6690  0.6690  0.7516
  0.7516  0.3736  0.3736  0.3607  0.7406  0.7406  0.5890  0.5890  0.6324  0.6324
  0.5239  0.6166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.80219117
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830760.60545824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51180400
  PAW double counting   =     43274.18675686   -43374.00623448
  entropy T*S    EENTRO =        -0.01518889
  eigenvalues    EBANDS =     -5479.24024265
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51806996 eV

  energy without entropy =     -952.50288107  energy(sigma->0) =     -952.51047551


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




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


    POTLOK:  cpu time      1.5670: real time      1.5748
    SETDIJ:  cpu time      0.0270: real time      0.0270
     EDDAV:  cpu time    641.4537: real time    646.4755
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5662: real time     11.6425
    MIXING:  cpu time      0.2172: real time      0.2189
    --------------------------------------------
      LOOP:  cpu time    654.8322: real time    659.9399

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) :-0.2068561E-03  (-0.9797906E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1204698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.760656     -1.704168 electrons x Angstroem
 Tr[quadrupol]     -5767.564004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099180 eV
 added-field ion interaction         48.396399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43353E-01    rms(broyden)= 0.43353E-01
  rms(prec ) = 0.57711E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4915
 14.7245  6.6610  3.2033  3.2033  2.8972  1.9088  1.9088  2.2204  2.0448  2.0448
  1.4982  1.4982  1.2262  1.2262  0.9219  0.9219  1.0569  1.0569  0.9933  0.9933
  0.8747  0.8747  0.0243  0.6652  0.6652  0.7535  0.7535  0.0862  0.1619  0.1619
  0.2036  0.7523  0.7523  0.3943  0.3943  0.3546  0.5916  0.5916  0.4440  0.6051
  0.6051  0.6375  0.5762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.16554155
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830758.99579105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50776380
  PAW double counting   =     43273.73814496   -43373.55729622
  entropy T*S    EENTRO =        -0.01535944
  eigenvalues    EBANDS =     -5481.20958267
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51827682 eV

  energy without entropy =     -952.50291737  energy(sigma->0) =     -952.51059709


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




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


    POTLOK:  cpu time      1.5652: real time      1.5730
    SETDIJ:  cpu time      0.0283: real time      0.0284
     EDDAV:  cpu time    588.0479: real time    592.8063
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4613: real time     11.5440
    MIXING:  cpu time      0.2274: real time      0.2287
    --------------------------------------------
      LOOP:  cpu time    601.3312: real time    606.1815

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) :-0.2304793E-04  (-0.5532040E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1204027 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.765833     -1.715766 electrons x Angstroem
 Tr[quadrupol]     -5767.480394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100535 eV
 added-field ion interaction         48.725771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43232E-01    rms(broyden)= 0.43232E-01
  rms(prec ) = 0.57582E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5340
 14.9874  7.5506  3.3413  3.3413  3.2883  2.0377  2.0377  2.2497  2.0218  2.0218
  1.4070  1.4070  1.2454  1.2454  0.9798  0.9798  1.0654  1.0654  1.1089  1.1089
  1.1236  0.0191  0.8243  0.8243  0.0847  0.1611  0.1611  0.2054  0.6839  0.6839
  0.7545  0.7545  0.3688  0.3688  0.3646  0.7666  0.6154  0.6154  0.6464  0.6464
  0.5946  0.5946  0.6311  0.5120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.49355836
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830757.59786708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50562343
  PAW double counting   =     43273.42383608   -43373.24283398
  entropy T*S    EENTRO =        -0.01536211
  eigenvalues    EBANDS =     -5482.93355684
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51829986 eV

  energy without entropy =     -952.50293776  energy(sigma->0) =     -952.51061881


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




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


    POTLOK:  cpu time      1.5663: real time      1.5742
    SETDIJ:  cpu time      0.0271: real time      0.0272
     EDDAV:  cpu time    549.8893: real time    554.3620
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     11.5658: real time     11.6559
    MIXING:  cpu time      0.2058: real time      0.2077
    --------------------------------------------
      LOOP:  cpu time    563.2556: real time    567.8283

 eigenvalue-minimisations  :  5960
 total energy-change (2. order) : 0.1187689E-03  (-0.4606177E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1209037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.768795     -1.722403 electrons x Angstroem
 Tr[quadrupol]     -5767.435442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101314 eV
 added-field ion interaction         48.914242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39628E-01    rms(broyden)= 0.39628E-01
  rms(prec ) = 0.53253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5257
 12.9410  7.7517  4.9215  2.5589  2.5589  2.2367  2.2367  1.9610  1.9610  1.2342
  1.2342  1.1500  1.1500  1.2732  1.2732  1.1159  1.1159  0.7945  0.7945  0.0145
  0.0686  0.1357  0.1357  0.2835  0.3279  0.4405  0.4405  0.7175  0.7175  0.8517
  0.8517  0.6076  0.6076  0.7127  0.7127  0.5863  0.5863  0.6828  0.6828  0.6000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.68125084
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830756.79776266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50452229
  PAW double counting   =     43273.38125724   -43373.20027043
  entropy T*S    EENTRO =        -0.01529630
  eigenvalues    EBANDS =     -5483.92018436
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51818109 eV

  energy without entropy =     -952.50288480  energy(sigma->0) =     -952.51053295


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




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


    POTLOK:  cpu time      1.5647: real time      1.5747
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time    546.8596: real time    551.2708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4745: real time     11.5650
    MIXING:  cpu time      0.2034: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    560.1188: real time    564.6317

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) :-0.1329029E-03  (-0.6874472E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1205849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.769909     -1.724898 electrons x Angstroem
 Tr[quadrupol]     -5767.424346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101608 eV
 added-field ion interaction         48.985113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40608E-01    rms(broyden)= 0.40608E-01
  rms(prec ) = 0.55146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4990
 13.3613  7.4334  5.0130  2.5437  2.5437  2.2555  2.2555  1.9006  1.9006  1.2599
  1.2599  1.1524  1.1524  1.2646  1.2646  1.1862  1.1862  0.0162  0.0172  0.7772
  0.7772  0.0805  0.1407  0.2145  0.3813  0.3813  0.3074  0.7187  0.7187  0.8175
  0.8175  0.6114  0.6114  0.7181  0.7181  0.5880  0.5880  0.5347  0.6949  0.6949
  0.6021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.75182763
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830756.51701196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50363222
  PAW double counting   =     43273.25949332   -43373.07852989
  entropy T*S    EENTRO =        -0.01534564
  eigenvalues    EBANDS =     -5484.27068195
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51831400 eV

  energy without entropy =     -952.50296836  energy(sigma->0) =     -952.51064118


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




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


    POTLOK:  cpu time      1.5565: real time      1.5677
    SETDIJ:  cpu time      0.0274: real time      0.0275
     EDDAV:  cpu time    491.1557: real time    495.1851
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5489: real time     11.6238
    MIXING:  cpu time      0.2098: real time      0.2109
    --------------------------------------------
      LOOP:  cpu time    504.4995: real time    508.6163

 eigenvalue-minimisations  :  5156
 total energy-change (2. order) : 0.1671193E-05  (-0.2455126E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1205948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.769864     -1.724799 electrons x Angstroem
 Tr[quadrupol]     -5767.424857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101596 eV
 added-field ion interaction         48.982288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40620E-01    rms(broyden)= 0.40620E-01
  rms(prec ) = 0.55161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4693
 13.3110  7.5796  5.1051  2.5220  2.5220  2.2750  2.2750  1.8913  1.8913  1.2631
  1.2631  1.1488  1.1488  1.2794  1.2794  1.1693  1.1693  0.7805  0.7805  0.0660
  0.0660  0.0144  0.0577  0.1409  0.2070  0.3866  0.3866  0.3060  0.7149  0.7149
  0.8179  0.8179  0.6036  0.6036  0.6051  0.6051  0.7018  0.7018  0.5494  0.6928
  0.6928  0.6029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.74901434
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830756.52722693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50363735
  PAW double counting   =     43273.26211052   -43373.08115374
  entropy T*S    EENTRO =        -0.01534638
  eigenvalues    EBANDS =     -5484.25764975
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51831233 eV

  energy without entropy =     -952.50296595  energy(sigma->0) =     -952.51063914


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




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


    POTLOK:  cpu time      1.5592: real time      1.5678
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time    407.8130: real time    411.0608
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time     11.4790: real time     11.5555
    MIXING:  cpu time      0.2196: real time      0.2209
    --------------------------------------------
      LOOP:  cpu time    421.0918: real time    424.4262

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.5579001E-05  (-0.6578674E-07)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1205925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.769948     -1.724987 electrons x Angstroem
 Tr[quadrupol]     -5767.422659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101618 eV
 added-field ion interaction         48.987625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40761E-01    rms(broyden)= 0.40761E-01
  rms(prec ) = 0.55319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4738
 13.3559  7.7338  5.2016  2.5969  2.5969  2.1776  2.1776  1.8920  1.8920  0.5968
  0.5968  1.2095  1.2095  1.3458  1.3458  1.1975  1.1975  1.0937  1.0937  0.0144
  0.0546  0.7931  0.7931  0.1129  0.1414  0.2494  0.3957  0.3957  0.7215  0.7215
  0.3819  0.8240  0.8240  0.6046  0.6046  0.7238  0.7238  0.7030  0.5900  0.6129
  0.6129  0.6321  0.6321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.75432965
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830756.49524943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50350301
  PAW double counting   =     43273.26238851   -43373.08142028
  entropy T*S    EENTRO =        -0.01534957
  eigenvalues    EBANDS =     -5484.29481090
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51830675 eV

  energy without entropy =     -952.50295717  energy(sigma->0) =     -952.51063196


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




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


    POTLOK:  cpu time      1.5588: real time      1.5678
    SETDIJ:  cpu time      0.0231: real time      0.0231
     EDDAV:  cpu time    482.9602: real time    486.8154
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.5665: real time     11.6397
    MIXING:  cpu time      0.2244: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    496.3343: real time    500.2735

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.1198572E-04  (-0.5667328E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1206464 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.771078     -1.727518 electrons x Angstroem
 Tr[quadrupol]     -5767.404200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101917 eV
 added-field ion interaction         49.059500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40493E-01    rms(broyden)= 0.40493E-01
  rms(prec ) = 0.54904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4800
 13.5134  7.8068  5.1654  2.6344  2.6344  2.2749  2.2749  1.7853  1.7853  1.0665
  1.0665  1.4515  1.4515  1.1733  1.1733  1.2080  1.2080  1.0542  1.0542  0.0144
  0.0544  0.7365  0.7365  0.1047  0.1427  0.2552  0.5641  0.5641  0.8410  0.8410
  0.6997  0.6997  0.3904  0.3904  0.5819  0.5819  0.7263  0.7263  0.5164  0.5983
  0.5983  0.6728  0.6728  0.6263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.82590593
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830756.17108093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50278314
  PAW double counting   =     43273.17066829   -43372.98958824
  entropy T*S    EENTRO =        -0.01533786
  eigenvalues    EBANDS =     -5484.68994736
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51829476 eV

  energy without entropy =     -952.50295690  energy(sigma->0) =     -952.51062583


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




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


    POTLOK:  cpu time      1.5634: real time      1.5724
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    575.8354: real time    580.4006
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4656: real time     11.5388
    MIXING:  cpu time      0.2079: real time      0.2091
    --------------------------------------------
      LOOP:  cpu time    589.0839: real time    593.7325

 eigenvalue-minimisations  :  6296
 total energy-change (2. order) :-0.1291567E-04  (-0.1948049E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1206678 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.772435     -1.730558 electrons x Angstroem
 Tr[quadrupol]     -5767.386032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102276 eV
 added-field ion interaction         49.145824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40068E-01    rms(broyden)= 0.40068E-01
  rms(prec ) = 0.54415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3597
  9.8599  7.5406  2.7462  2.1726  2.1726  2.0559  2.0559  1.4296  1.4296  1.6162
  1.6162  1.0465  1.0465  1.0963  1.0963  0.0183  0.0803  0.7894  0.7894  1.0840
  1.0840  0.1493  0.9154  0.9154  0.6425  0.6425  0.7785  0.7785  0.3889  0.3889
  0.5321  0.5321  0.7445  0.7022  0.7022  0.4544  0.5666  0.5666  0.5310  0.6281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.91187132
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830755.81818421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50181260
  PAW double counting   =     43273.07478179   -43372.89353517
  entropy T*S    EENTRO =        -0.01532187
  eigenvalues    EBANDS =     -5485.12803441
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51830768 eV

  energy without entropy =     -952.50298581  energy(sigma->0) =     -952.51064674


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




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


    POTLOK:  cpu time      1.5682: real time      1.5764
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    539.6730: real time    544.0239
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     11.5689: real time     11.6515
    MIXING:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    553.0249: real time    557.4682

 eigenvalue-minimisations  :  5864
 total energy-change (2. order) : 0.1128575E-03  (-0.3039248E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1221771 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.774641     -1.735501 electrons x Angstroem
 Tr[quadrupol]     -5767.344634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102861 eV
 added-field ion interaction         49.286209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35954E-01    rms(broyden)= 0.35954E-01
  rms(prec ) = 0.47831E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4151
  9.8549  9.8549  2.3913  2.3913  2.4360  2.4360  2.0358  1.7600  1.7600  1.2889
  1.2889  1.5313  0.7899  0.7899  1.0412  1.0412  0.8157  0.8157  0.0163  0.0763
  1.0290  1.0290  0.1440  0.6396  0.6396  0.8784  0.8339  0.8339  0.3704  0.3704
  0.7412  0.7412  0.5522  0.5522  0.4556  0.5816  0.5816  0.5318  0.7098  0.6950
  0.6950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.05167086
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830754.98747605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50068245
  PAW double counting   =     43273.37152810   -43373.19067904
  entropy T*S    EENTRO =        -0.01518302
  eigenvalues    EBANDS =     -5486.09704040
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51819482 eV

  energy without entropy =     -952.50301180  energy(sigma->0) =     -952.51060331


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




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


    POTLOK:  cpu time      1.5703: real time      1.5783
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    527.3029: real time    531.5463
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.4789: real time     11.5574
    MIXING:  cpu time      0.2114: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time    540.5764: real time    544.9079

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.4668728E-04  (-0.8323088E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1222474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.780700     -1.749074 electrons x Angstroem
 Tr[quadrupol]     -5767.275500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104476 eV
 added-field ion interaction         49.671676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34858E-01    rms(broyden)= 0.34858E-01
  rms(prec ) = 0.46520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4724
 11.7702 10.5968  2.6881  2.6881  2.2925  2.2925  2.0333  1.7857  1.7857  1.3479
  1.3479  0.7963  0.7963  1.2722  1.2722  1.0265  1.0265  0.8108  0.8108  0.0163
  0.0787  0.1510  0.9275  0.9275  0.8658  0.8658  0.6370  0.6370  0.8461  0.6990
  0.6990  0.3733  0.3733  0.7173  0.7173  0.5545  0.5545  0.5667  0.5667  0.4603
  0.5318  0.6335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.43552243
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830753.58803420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49994995
  PAW double counting   =     43273.33065396   -43373.14975747
  entropy T*S    EENTRO =        -0.01517236
  eigenvalues    EBANDS =     -5487.87961272
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51814813 eV

  energy without entropy =     -952.50297577  energy(sigma->0) =     -952.51056195


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




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


    POTLOK:  cpu time      1.5730: real time      1.5807
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    575.6480: real time    580.1811
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     11.5484: real time     11.6335
    MIXING:  cpu time      0.2123: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time    588.9979: real time    593.6254

 eigenvalue-minimisations  :  6296
 total energy-change (2. order) : 0.3914894E-05  (-0.2732067E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1220546 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.785775     -1.760446 electrons x Angstroem
 Tr[quadrupol]     -5767.224118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105839 eV
 added-field ion interaction         49.994615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35370E-01    rms(broyden)= 0.35370E-01
  rms(prec ) = 0.47365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5042
 13.0286 11.0555  3.0452  2.2300  2.2300  2.3596  1.5073  1.5073  2.0554  1.9151
  1.9151  1.0573  1.0573  1.2561  1.2561  0.6730  0.6730  0.0163  0.8112  0.8112
  0.0795  0.9291  0.9291  0.1477  0.6494  0.6494  0.8556  0.8556  0.7991  0.7991
  0.3363  0.5436  0.5436  0.3882  0.7692  0.7339  0.7339  0.4842  0.5757  0.5757
  0.5416  0.6499  0.6499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.75709842
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830752.48016978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49956124
  PAW double counting   =     43273.25341059   -43373.07247053
  entropy T*S    EENTRO =        -0.01520041
  eigenvalues    EBANDS =     -5489.30867602
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51814422 eV

  energy without entropy =     -952.50294381  energy(sigma->0) =     -952.51054401


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      1.5614: real time      1.5708
    SETDIJ:  cpu time      0.0219: real time      0.0219
     EDDAV:  cpu time    599.1335: real time    604.0815
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4881: real time     11.5599
    MIXING:  cpu time      0.2223: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    612.4283: real time    617.4594

 eigenvalue-minimisations  :  6608
 total energy-change (2. order) : 0.4374742E-05  (-0.2464920E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1220082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.790079     -1.770088 electrons x Angstroem
 Tr[quadrupol]     -5767.177022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107002 eV
 added-field ion interaction         50.268444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35618E-01    rms(broyden)= 0.35618E-01
  rms(prec ) = 0.47652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5278
 14.5783 10.8443  3.2373  1.5342  1.5342  2.0545  2.0545  2.0736  2.0736  2.1369
  1.9491  1.1789  1.1789  0.7385  0.7385  1.2039  1.2039  0.0163  0.0803  0.8289
  0.8289  0.1512  0.9569  0.9569  0.8856  0.8856  0.9070  0.9070  0.6501  0.6501
  0.3623  0.3623  0.8280  0.5708  0.5708  0.6869  0.6869  0.4553  0.5604  0.5604
  0.6979  0.6979  0.5332  0.6305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       327.02976525
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830751.50554242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49849015
  PAW double counting   =     43273.21802377   -43373.03709370
  entropy T*S    EENTRO =        -0.01520389
  eigenvalues    EBANDS =     -5490.55488127
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51813984 eV

  energy without entropy =     -952.50293596  energy(sigma->0) =     -952.51053790


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      1.5623: real time      1.5710
    SETDIJ:  cpu time      0.0149: real time      0.0149
     EDDAV:  cpu time    555.3353: real time    559.8609
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5476: real time     11.6182
    MIXING:  cpu time      0.2070: real time      0.2081
    --------------------------------------------
      LOOP:  cpu time    568.6683: real time    573.2744

 eigenvalue-minimisations  :  6020
 total energy-change (2. order) :-0.1201887E-04  (-0.3794467E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1222862 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.797973     -1.787773 electrons x Angstroem
 Tr[quadrupol]     -5767.101288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109150 eV
 added-field ion interaction         50.770667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33460E-01    rms(broyden)= 0.33460E-01
  rms(prec ) = 0.44735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5212
 11.0755 11.0755  3.1354  2.5258  2.2728  2.2728  2.0146  1.4017  1.4017  1.8546
  1.5423  1.5423  1.2410  1.2410  1.0305  1.0305  1.1616  0.0123  0.0989  1.0287
  0.6355  0.6355  0.2308  0.2308  0.8317  0.8317  0.8159  0.8159  0.3634  0.4795
  0.4795  0.6638  0.6638  0.5659  0.5659  0.7378  0.5019  0.6218  0.6218  0.5949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       327.52983950
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830749.78368130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49558279
  PAW double counting   =     43273.01943317   -43372.83833350
  entropy T*S    EENTRO =        -0.01515189
  eigenvalues    EBANDS =     -5492.77414290
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51815186 eV

  energy without entropy =     -952.50299997  energy(sigma->0) =     -952.51057592


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      1.5838: real time      1.5918
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    578.7315: real time    583.4687
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time     11.4801: real time     11.5627
    MIXING:  cpu time      0.2048: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time    592.0162: real time    596.8455

 eigenvalue-minimisations  :  6380
 total energy-change (2. order) : 0.6144017E-04  (-0.7051089E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1235021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.805384     -1.804378 electrons x Angstroem
 Tr[quadrupol]     -5767.066437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111187 eV
 added-field ion interaction         51.242230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25865E-01    rms(broyden)= 0.25865E-01
  rms(prec ) = 0.34547E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5885
 15.1412 10.4221  2.8562  2.8562  2.1875  2.1875  1.3701  1.3701  2.0864  1.7546
  1.7546  1.7754  1.2434  1.2434  1.0130  1.0130  0.0098  1.1707  0.1031  0.6383
  0.6383  0.2324  0.2324  0.8835  0.8835  0.8104  0.8104  0.7128  0.7128  0.3610
  0.7602  0.7602  0.6125  0.6125  0.4757  0.4757  0.7201  0.5742  0.5742  0.5069
  0.5825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       327.99936485
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830748.50850360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49518084
  PAW double counting   =     43273.16557327   -43372.98416467
  entropy T*S    EENTRO =        -0.01497704
  eigenvalues    EBANDS =     -5494.51886635
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51809042 eV

  energy without entropy =     -952.50311338  energy(sigma->0) =     -952.51060190


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      1.5571: real time      1.5650
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time    584.2455: real time    588.9651
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     11.5355: real time     11.6132
    MIXING:  cpu time      0.2096: real time      0.2110
    --------------------------------------------
      LOOP:  cpu time    597.5601: real time    602.3668

 eigenvalue-minimisations  :  6428
 total energy-change (2. order) :-0.1941959E-03  (-0.1604397E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1240527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.818824     -1.834488 electrons x Angstroem
 Tr[quadrupol]     -5766.922230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114929 eV
 added-field ion interaction         52.097327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21006E-01    rms(broyden)= 0.21006E-01
  rms(prec ) = 0.28115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6237
 16.1646 10.3177  3.0654  3.0654  2.2152  2.2152  1.4277  1.4277  2.1635  2.0915
  1.9106  1.5130  1.2896  1.2896  1.0232  1.0232  1.1589  0.0116  0.9891  0.9891
  0.1092  0.6286  0.6286  0.2255  0.2255  0.9430  0.8174  0.8174  0.8108  0.8108
  0.3703  0.6342  0.6342  0.6744  0.6744  0.4895  0.4895  0.5306  0.5306  0.7008
  0.5004  0.5988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       328.85072042
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830745.48471529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49105640
  PAW double counting   =     43272.96233904   -43372.78025476
  entropy T*S    EENTRO =        -0.01485470
  eigenvalues    EBANDS =     -5498.39087798
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51828462 eV

  energy without entropy =     -952.50342992  energy(sigma->0) =     -952.51085727


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      1.5638: real time      1.5720
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time    573.8150: real time    578.4505
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time     11.4822: real time     11.5546
    MIXING:  cpu time      0.2181: real time      0.2192
    --------------------------------------------
      LOOP:  cpu time    587.0991: real time    591.8164

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) :-0.1213982E-03  (-0.7203400E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1253400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825774     -1.850059 electrons x Angstroem
 Tr[quadrupol]     -5766.858668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116889 eV
 added-field ion interaction         52.539536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14543E-01    rms(broyden)= 0.14543E-01
  rms(prec ) = 0.18990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6742
 18.9042 10.2877  3.1587  3.1587  1.4304  1.4304  2.1584  2.1584  2.1956  2.1259
  1.9328  1.2562  1.2562  1.3785  1.0242  1.0242  1.2145  1.2145  0.0106  1.0761
  1.0761  0.1131  0.1960  0.6705  0.6705  0.8258  0.8258  0.2493  0.5782  0.5782
  0.7714  0.7714  0.7031  0.7031  0.3738  0.7273  0.4790  0.4790  0.5393  0.5393
  0.4869  0.6190  0.6190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.29097008
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830744.01426245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.48910451
  PAW double counting   =     43272.82604754   -43372.64355963
  entropy T*S    EENTRO =        -0.01463700
  eigenvalues    EBANDS =     -5500.30037132
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51840602 eV

  energy without entropy =     -952.50376901  energy(sigma->0) =     -952.51108752


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      1.5597: real time      1.5673
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time    570.9617: real time    575.4577
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time     11.5468: real time     11.6220
    MIXING:  cpu time      0.2236: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time    584.3130: real time    588.8935

 eigenvalue-minimisations  :  6188
 total energy-change (2. order) :-0.8029785E-04  (-0.1915897E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1258986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.829637     -1.858714 electrons x Angstroem
 Tr[quadrupol]     -5766.827513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117985 eV
 added-field ion interaction         52.785321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11232E-01    rms(broyden)= 0.11232E-01
  rms(prec ) = 0.14532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7681
 22.7792 10.2766  3.2544  3.2544  2.2094  2.2094  2.2442  1.4126  1.4126  2.1200
  2.0346  1.6180  1.6180  1.2738  1.2738  1.0325  1.0325  0.0104  1.1819  0.1070
  0.1763  1.0131  1.0131  0.5941  0.5941  0.8995  0.8995  0.2775  0.7327  0.7327
  0.7835  0.7835  0.7007  0.7007  0.3770  0.4689  0.4689  0.5554  0.5554  0.6976
  0.6479  0.6479  0.5226  0.5968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.53565858
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830743.28232613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.48926815
  PAW double counting   =     43272.92435797   -43372.74222545
  entropy T*S    EENTRO =        -0.01452733
  eigenvalues    EBANDS =     -5501.27699437
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51848631 eV

  energy without entropy =     -952.50395898  energy(sigma->0) =     -952.51122265


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      1.5606: real time      1.5686
    SETDIJ:  cpu time      0.0311: real time      0.0312
     EDDAV:  cpu time    576.1441: real time    580.6698
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.4771: real time     11.5624
    MIXING:  cpu time      0.2111: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time    589.4252: real time    594.0454

 eigenvalue-minimisations  :  6392
 total energy-change (2. order) :-0.6933417E-04  (-0.2430806E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1267289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.832532     -1.865200 electrons x Angstroem
 Tr[quadrupol]     -5766.800047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118810 eV
 added-field ion interaction         52.969515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64596E-02    rms(broyden)= 0.64595E-02
  rms(prec ) = 0.80919E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7079
 19.7832  9.6683  2.6874  2.3300  2.3300  2.2139  2.2139  1.0873  1.0873  1.6137
  1.6137  1.4351  1.4351  0.0074  1.0472  1.0472  1.3009  0.1057  1.1462  1.1462
  0.9646  0.9646  0.5705  0.5705  0.8735  0.8735  0.3410  0.4339  0.4339  0.4100
  0.7172  0.7172  0.8157  0.6508  0.6508  0.5236  0.5236  0.7186  0.5890  0.6756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.71902784
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.73294866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49025492
  PAW double counting   =     43273.12396162   -43372.94221357
  entropy T*S    EENTRO =        -0.01435514
  eigenvalues    EBANDS =     -5502.01058492
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51855565 eV

  energy without entropy =     -952.50420051  energy(sigma->0) =     -952.51137808


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      1.5538: real time      1.5617
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    580.8260: real time    585.5450
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     11.5237: real time     11.6099
    MIXING:  cpu time      0.2029: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    594.1182: real time    598.9329

 eigenvalue-minimisations  :  6408
 total energy-change (2. order) :-0.2329463E-04  (-0.2701988E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1271201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833493     -1.867352 electrons x Angstroem
 Tr[quadrupol]     -5766.791862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119084 eV
 added-field ion interaction         53.030626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37120E-02    rms(broyden)= 0.37120E-02
  rms(prec ) = 0.45144E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7584
 21.8741  9.6322  2.6434  2.4529  2.4529  2.2766  2.1654  1.3894  1.3894  1.6218
  1.6218  1.5468  1.5468  0.0073  1.0167  1.0167  0.1061  1.2616  1.1399  1.1399
  1.0151  1.0151  0.5719  0.5719  0.3290  0.3290  0.8523  0.8523  0.7382  0.7382
  0.4208  0.4208  0.6496  0.6496  0.5435  0.5435  0.5725  0.8256  0.7682  0.6931
  0.6931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77986471
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.61433111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49165083
  PAW double counting   =     43273.38174556   -43373.20000423
  entropy T*S    EENTRO =        -0.01426435
  eigenvalues    EBANDS =     -5502.19154262
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51857894 eV

  energy without entropy =     -952.50431459  energy(sigma->0) =     -952.51144677


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      1.5516: real time      1.5594
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time    558.8945: real time    563.4691
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     11.4921: real time     11.5655
    MIXING:  cpu time      0.2109: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time    572.1707: real time    576.8278

 eigenvalue-minimisations  :  6160
 total energy-change (2. order) :-0.2373063E-04  (-0.1624865E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1274640 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.834175     -1.868879 electrons x Angstroem
 Tr[quadrupol]     -5766.780370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119279 eV
 added-field ion interaction         53.073996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15851E-02    rms(broyden)= 0.15850E-02
  rms(prec ) = 0.17745E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7828
 23.2972  9.6324  2.7379  2.7379  2.4179  2.4179  2.1071  1.4335  1.4335  1.6809
  1.6809  1.5692  1.5692  0.0065  0.1066  1.0250  1.0250  1.1756  1.1756  1.0423
  1.0423  0.5767  0.5767  1.0562  0.3573  0.3573  0.7754  0.7754  0.8607  0.8607
  0.4292  0.4292  0.4462  0.6663  0.6663  0.8358  0.5559  0.6101  0.6101  0.7201
  0.7201  0.6758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.82303990
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.46182114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49176924
  PAW double counting   =     43273.38593413   -43373.20416612
  entropy T*S    EENTRO =        -0.01418796
  eigenvalues    EBANDS =     -5502.38747300
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51860267 eV

  energy without entropy =     -952.50441471  energy(sigma->0) =     -952.51150869


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      1.5629: real time      1.5711
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time    542.9572: real time    547.2411
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.5578: real time     11.6309
    MIXING:  cpu time      0.2172: real time      0.2185
    --------------------------------------------
      LOOP:  cpu time    556.3158: real time    560.6823

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) : 0.4416667E-04  (-0.8398977E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1272822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833143     -1.866567 electrons x Angstroem
 Tr[quadrupol]     -5766.787438

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118984 eV
 added-field ion interaction         53.008349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17773E-02    rms(broyden)= 0.17773E-02
  rms(prec ) = 0.24006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7958
 24.0441  9.6314  2.7851  2.7851  2.3931  2.3931  1.4793  1.4793  2.0526  1.6733
  1.6733  1.7965  1.6553  0.0073  1.1030  1.1030  0.1063  1.1672  1.1672  1.0924
  1.0924  1.0919  0.8914  0.8914  0.5385  0.5385  0.3572  0.3572  0.7786  0.7786
  0.7895  0.7895  0.4168  0.4720  0.4720  0.6151  0.6151  0.5686  0.5686  0.8377
  0.7483  0.7116  0.7116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.75768769
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.70466158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49256225
  PAW double counting   =     43273.40456717   -43373.22293199
  entropy T*S    EENTRO =        -0.01422198
  eigenvalues    EBANDS =     -5502.07986233
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51855851 eV

  energy without entropy =     -952.50433652  energy(sigma->0) =     -952.51144751


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      1.5533: real time      1.5629
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time    480.9528: real time    484.6908
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.4866: real time     11.5603
    MIXING:  cpu time      0.2346: real time      0.2359
    --------------------------------------------
      LOOP:  cpu time    494.2475: real time    498.0700

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) :-0.2743717E-04  (-0.2378349E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1273959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833794     -1.868027 electrons x Angstroem
 Tr[quadrupol]     -5766.777107

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119170 eV
 added-field ion interaction         53.049791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96622E-03    rms(broyden)= 0.96621E-03
  rms(prec ) = 0.13295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7873
 24.0420  9.6374  2.7925  2.7925  2.4282  2.4282  1.4149  1.4149  1.8506  1.8506
  1.9329  1.9329  1.6661  0.0072  0.1055  1.2133  1.2133  1.1734  1.1734  0.9816
  0.9816  1.0307  1.0307  0.5584  0.5584  1.0968  0.3513  0.3513  0.4016  0.4016
  0.8480  0.8480  0.7559  0.7559  0.4821  0.8350  0.6375  0.6375  0.7417  0.7417
  0.6121  0.6121  0.6603  0.6603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.79894419
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.57649812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49300160
  PAW double counting   =     43273.42402584   -43373.24245267
  entropy T*S    EENTRO =        -0.01419418
  eigenvalues    EBANDS =     -5502.24971486
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51858594 eV

  energy without entropy =     -952.50439176  energy(sigma->0) =     -952.51148885


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      1.5587: real time      1.5671
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    479.8288: real time    483.6654
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     11.5741: real time     11.6488
    MIXING:  cpu time      0.2100: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time    493.1833: real time    497.1044

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) :-0.9836673E-05  (-0.2983690E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1275453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833954     -1.868385 electrons x Angstroem
 Tr[quadrupol]     -5766.770449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119216 eV
 added-field ion interaction         53.059973 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53953E-03    rms(broyden)= 0.53951E-03
  rms(prec ) = 0.58001E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6244
 17.4429  6.7744  2.5144  2.4043  2.4043  2.2630  2.2630  2.0142  1.5136  1.5136
  1.6190  1.6190  1.5321  0.0065  1.4063  0.1069  1.0984  1.0984  1.1729  0.3951
  0.3951  0.3090  1.0679  1.0679  0.3864  0.4551  0.8341  0.8341  0.7666  0.7666
  0.6207  0.6207  0.8782  0.5952  0.6463  0.6463  0.7367  0.7367  0.7494  0.7001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.80908011
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.54953189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49345044
  PAW double counting   =     43273.48114838   -43373.29963086
  entropy T*S    EENTRO =        -0.01416435
  eigenvalues    EBANDS =     -5502.28724988
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51859578 eV

  energy without entropy =     -952.50443143  energy(sigma->0) =     -952.51151361


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      1.5511: real time      1.5596
    SETDIJ:  cpu time      0.0304: real time      0.0305
     EDDAV:  cpu time    425.9225: real time    429.5035
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time    427.5063: real time    431.0959

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.8619827E-07  (-0.1004278E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1275453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833886     -1.868233 electrons x Angstroem
 Tr[quadrupol]     -5766.764062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119196 eV
 added-field ion interaction         53.055649 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.80477536
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.54884863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49379419
  PAW double counting   =     43273.53380573   -43373.35230449
  entropy T*S    EENTRO =        -0.01414983
  eigenvalues    EBANDS =     -5502.28397047
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51859587 eV

  energy without entropy =     -952.50444604  energy(sigma->0) =     -952.51152095


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




 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 -62.1316       2 -56.5810       3 -57.0304       4 -56.8822       5 -57.3278
       6 -61.5026       7 -57.1781       8 -57.6265       9 -60.6154      10 -57.4774
      11 -57.9257      12 -57.7759      13 -58.2248      14 -61.2241      15 -60.1681
      16 -60.7664      17 -58.5238      18 -58.3743      19 -58.8228      20 -58.6733
      21 -59.1216      22 -60.9127      23 -60.4654      24 -58.9722      25 -59.4205
      26 -60.0183      27 -59.5700      28 -59.2711      29 -59.7196      30 -58.0752
      31 -59.8689      32 -61.0536      33 -55.9104      34 -56.1083      35 -55.4573
      36 -62.0426      37 -56.0100      38 -61.5912      39 -56.4440      40 -60.3173
      41 -55.5706      42 -56.7289      43 -55.5896      44 -62.1408      45 -61.3691
      46 -56.2857      47 -55.5858      48 -62.2927      49 -44.2859      50 -43.3916
      51 -42.1960      52 -42.6443      53 -44.7327      54 -43.8397      55 -40.1075
      56 -42.4949      57 -42.9432      58 -42.3455      59 -45.3693      60 -42.7937
      61 -43.2420      62 -46.4006      63 -39.1478      64 -46.2258      65 -43.0926
      66 -43.5411      67 -39.2297      68 -46.2712      69 -42.0465      70 -39.2484
      71 -40.5511      72 -40.2611      73 -40.4022      74 -40.8514      75 -45.3255
      76 -44.8682      77 -39.8183      78 -40.7029      79 -41.1495      80 -44.4372
      81 -45.1952      82 -41.8970      83 -46.1222      84 -41.4483      85 -39.9386
      86 -44.1387      87 -39.4381      88 -41.2991      89 -41.7475      90 -45.0638
      91 -44.5886      92 -41.5979      93 -43.6903      94 -39.7049      95 -40.9998
      96 -43.9896      97 -74.9545      98 -74.2009      99 -74.6405     100 -74.4986
     101 -74.8048     102 -75.1871     103 -75.0860     104 -75.6022     105 -75.5978
     106 -74.3521     107 -73.9032     108 -72.1096     109 -73.6041     110 -70.6166
     111 -70.7642     112 -70.3149     113 -70.4682     114 -70.0303     115 -70.1674
     116 -71.0636     117 -69.6960     118 -69.4968     119 -69.5997     120 -69.0636
     121 -69.1914     122 -69.1890     123 -69.1997     124 -69.8715     125 -70.9139
     126 -71.3619     127 -71.2126     128 -73.7538     129 -73.3054     130 -73.4548
     131 -73.0063     132 -73.1558     133 -72.7074     134 -72.8569     135 -72.4085
     136 -72.5580     137 -75.5356     138 -72.2590     139 -71.8105     140 -71.9600
     141 -71.5115     142 -71.6610     143 -74.0514     144 -75.7730
 
 
 
 E-fermi :  -3.6968     XC(G=0):  -4.0749     alpha+bet : -2.6715

 Fermi energy:        -3.6968402216

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9652      2.00000
      2     -24.8099      2.00000
      3     -24.7792      2.00000
      4     -24.7106      2.00000
      5     -24.3545      2.00000
      6     -24.2395      2.00000
      7     -24.1104      2.00000
      8     -23.9581      2.00000
      9     -23.7964      2.00000
     10     -23.6532      2.00000
     11     -23.5065      2.00000
     12     -23.3556      2.00000
     13     -23.2061      2.00000
     14     -23.0577      2.00000
     15     -22.9084      2.00000
     16     -22.7587      2.00000
     17     -22.6093      2.00000
     18     -22.4599      2.00000
     19     -22.3104      2.00000
     20     -22.1609      2.00000
     21     -22.0114      2.00000
     22     -21.8620      2.00000
     23     -21.7125      2.00000
     24     -21.5631      2.00000
     25     -21.4136      2.00000
     26     -21.2642      2.00000
     27     -21.1147      2.00000
     28     -20.9651      2.00000
     29     -20.8156      2.00000
     30     -20.6661      2.00000
     31     -20.5165      2.00000
     32     -20.3671      2.00000
     33     -20.2180      2.00000
     34     -20.0684      2.00000
     35     -19.9187      2.00000
     36     -19.7708      2.00000
     37     -19.6224      2.00000
     38     -19.4696      2.00000
     39     -19.3218      2.00000
     40     -19.1832      2.00000
     41     -19.0259      2.00000
     42     -18.8530      2.00000
     43     -18.7482      2.00000
     44     -18.6418      2.00000
     45     -18.3451      2.00000
     46     -18.3114      2.00000
     47     -18.2620      2.00000
     48     -18.1650      2.00000
     49     -16.6819      2.00000
     50     -16.5385      2.00000
     51     -16.5146      2.00000
     52     -16.4508      2.00000
     53     -15.9414      2.00000
     54     -15.8792      2.00000
     55     -15.7482      2.00000
     56     -15.6092      2.00000
     57     -15.4070      2.00000
     58     -15.2758      2.00000
     59     -15.1319      2.00000
     60     -14.9817      2.00000
     61     -14.8274      2.00000
     62     -14.6809      2.00000
     63     -14.5321      2.00000
     64     -14.3822      2.00000
     65     -14.2326      2.00000
     66     -14.0835      2.00000
     67     -13.9340      2.00000
     68     -13.7844      2.00000
     69     -13.6350      2.00000
     70     -13.4856      2.00000
     71     -13.3361      2.00000
     72     -13.1867      2.00000
     73     -13.0373      2.00000
     74     -12.8878      2.00000
     75     -12.7383      2.00000
     76     -12.5888      2.00000
     77     -12.4394      2.00000
     78     -12.2898      2.00000
     79     -12.1402      2.00000
     80     -11.9908      2.00000
     81     -11.8416      2.00000
     82     -11.6918      2.00000
     83     -11.5422      2.00000
     84     -11.5337      2.00000
     85     -11.4783      2.00000
     86     -11.3944      2.00000
     87     -11.3728      2.00000
     88     -11.2454      2.00000
     89     -11.1997      2.00000
     90     -11.1921      2.00000
     91     -11.0923      2.00000
     92     -10.9457      2.00000
     93     -10.8734      2.00000
     94     -10.8709      2.00000
     95     -10.8081      2.00000
     96     -10.8069      2.00000
     97     -10.7297      2.00000
     98     -10.6693      2.00000
     99     -10.6435      2.00000
    100     -10.6328      2.00000
    101     -10.5908      2.00000
    102     -10.5863      2.00000
    103     -10.5274      2.00000
    104     -10.4725      2.00000
    105     -10.4411      2.00000
    106     -10.4079      2.00000
    107     -10.3685      2.00000
    108     -10.3611      2.00000
    109     -10.2634      2.00000
    110     -10.2480      2.00000
    111     -10.1920      2.00000
    112     -10.1487      2.00000
    113     -10.1237      2.00000
    114     -10.0188      2.00000
    115      -9.9943      2.00000
    116      -9.9710      2.00000
    117      -9.9197      2.00000
    118      -9.8909      2.00000
    119      -9.8534      2.00000
    120      -9.8220      2.00000
    121      -9.7496      2.00000
    122      -9.7360      2.00000
    123      -9.7112      2.00000
    124      -9.6974      2.00000
    125      -9.6703      2.00000
    126      -9.6395      2.00000
    127      -9.5834      2.00000
    128      -9.5446      2.00000
    129      -9.5226      2.00000
    130      -9.4341      2.00000
    131      -9.3969      2.00000
    132      -9.3727      2.00000
    133      -9.2872      2.00000
    134      -9.2485      2.00000
    135      -9.2234      2.00000
    136      -9.1375      2.00000
    137      -9.0985      2.00000
    138      -9.0739      2.00000
    139      -8.9881      2.00000
    140      -8.9492      2.00000
    141      -8.9247      2.00000
    142      -8.8391      2.00000
    143      -8.8003      2.00000
    144      -8.7752      2.00000
    145      -8.6900      2.00000
    146      -8.6509      2.00000
    147      -8.6257      2.00000
    148      -8.5405      2.00000
    149      -8.5014      2.00000
    150      -8.4763      2.00000
    151      -8.3910      2.00000
    152      -8.3520      2.00000
    153      -8.3268      2.00000
    154      -8.2416      2.00000
    155      -8.2025      2.00000
    156      -8.1774      2.00000
    157      -8.0921      2.00000
    158      -8.0531      2.00000
    159      -8.0279      2.00000
    160      -7.9426      2.00000
    161      -7.9036      2.00000
    162      -7.8784      2.00000
    163      -7.7931      2.00000
    164      -7.7541      2.00000
    165      -7.7290      2.00000
    166      -7.6437      2.00000
    167      -7.6047      2.00000
    168      -7.5795      2.00000
    169      -7.4943      2.00000
    170      -7.4552      2.00000
    171      -7.4301      2.00000
    172      -7.3448      2.00000
    173      -7.3058      2.00000
    174      -7.2807      2.00000
    175      -7.1954      2.00000
    176      -7.1563      2.00000
    177      -7.1310      2.00000
    178      -7.0459      2.00000
    179      -7.0069      2.00000
    180      -6.9815      2.00000
    181      -6.8964      2.00000
    182      -6.8574      2.00000
    183      -6.8329      2.00000
    184      -6.7469      2.00000
    185      -6.7079      2.00000
    186      -6.6831      2.00000
    187      -6.5974      2.00000
    188      -6.5584      2.00000
    189      -6.5320      2.00000
    190      -6.4479      2.00000
    191      -6.4091      2.00000
    192      -6.3843      2.00000
    193      -6.2984      2.00000
    194      -6.2596      2.00000
    195      -6.2389      2.00000
    196      -6.1490      2.00000
    197      -6.1099      2.00000
    198      -6.0810      2.00000
    199      -5.9997      2.00000
    200      -5.9606      2.00000
    201      -5.9229      2.00000
    202      -5.8501      2.00000
    203      -5.8113      2.00000
    204      -5.7872      2.00000
    205      -5.7010      2.00000
    206      -5.6604      2.00000
    207      -5.6490      2.00000
    208      -5.5526      2.00000
    209      -5.5117      2.00000
    210      -5.4345      2.00000
    211      -5.4029      2.00000
    212      -5.3599      2.00000
    213      -5.2657      2.00000
    214      -5.2523      2.00000
    215      -5.1938      2.00000
    216      -5.1552      2.00000
    217      -5.1064      2.00000
    218      -5.0508      2.00000
    219      -5.0133      2.00000
    220      -4.9599      2.00000
    221      -4.9019      2.00000
    222      -4.8010      2.00000
    223      -4.7627      2.00000
    224      -4.6488      2.00000
    225      -4.6236      2.00000
    226      -4.5522      2.00000
    227      -4.5226      2.00000
    228      -4.4181      2.00000
    229      -4.3640      2.00000
    230      -4.3244      2.00000
    231      -4.2025      2.00000
    232      -4.1195      2.00000
    233      -4.0746      2.00000
    234      -3.9635      2.00000
    235      -3.8843      2.00000
    236      -3.8173      2.00000
    237      -3.8120      2.00000
    238      -3.7701      2.00000
    239      -3.7501      1.99984
    240      -3.6926      0.76362
    241      -3.6901      0.63129
    242      -3.6827      0.31882
    243      -3.2226      0.00000
    244      -2.9604      0.00000
    245      -2.7920      0.00000
    246      -2.6146      0.00000
    247      -2.4496      0.00000
    248      -2.4116      0.00000
    249      -2.3808      0.00000
    250      -2.3339      0.00000
    251      -2.2755      0.00000
    252      -2.2372      0.00000
    253      -2.1324      0.00000
    254      -2.0558      0.00000
    255      -1.9450      0.00000
    256      -1.8825      0.00000
    257      -1.8617      0.00000
    258      -1.8104      0.00000
    259      -1.7446      0.00000
    260      -1.7146      0.00000
    261      -1.5883      0.00000
    262      -1.5680      0.00000
    263      -1.4651      0.00000
    264      -1.4408      0.00000
    265      -1.4065      0.00000
    266      -1.2779      0.00000
    267      -1.2681      0.00000
    268      -1.1779      0.00000
    269      -1.1219      0.00000
    270      -1.1099      0.00000
    271      -1.0102      0.00000
    272      -0.9647      0.00000
    273      -0.9608      0.00000
    274      -0.8164      0.00000
    275      -0.8124      0.00000
    276      -0.7856      0.00000
    277      -0.6640      0.00000
    278      -0.6634      0.00000
    279      -0.5976      0.00000
    280      -0.5557      0.00000
    281      -0.5138      0.00000
    282      -0.5126      0.00000
    283      -0.4536      0.00000
    284      -0.3652      0.00000
    285      -0.3620      0.00000
    286      -0.2591      0.00000
    287      -0.2159      0.00000
    288      -0.2127      0.00000
    289      -0.1256      0.00000
    290      -0.0661      0.00000
    291      -0.0633      0.00000
    292       0.0110      0.00000
    293       0.0833      0.00000
    294       0.0863      0.00000
    295       0.1950      0.00000
    296       0.2326      0.00000
    297       0.2355      0.00000
    298       0.2374      0.00000
    299       0.3559      0.00000
    300       0.3821      0.00000
    301       0.3853      0.00000
    302       0.5316      0.00000
    303       0.5346      0.00000
    304       0.6340      0.00000
    305       0.6810      0.00000
    306       0.6841      0.00000
    307       0.7218      0.00000
    308       0.7989      0.00000
    309       0.8304      0.00000
    310       0.8336      0.00000
    311       0.9186      0.00000
    312       0.9799      0.00000
    313       0.9830      0.00000
    314       1.0250      0.00000
    315       1.1293      0.00000
    316       1.1317      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9509      2.00000
      2     -24.7966      2.00000
      3     -24.7686      2.00000
      4     -24.7098      2.00000
      5     -24.3425      2.00000
      6     -24.2309      2.00000
      7     -24.1015      2.00000
      8     -23.9495      2.00000
      9     -23.7871      2.00000
     10     -23.6442      2.00000
     11     -23.4976      2.00000
     12     -23.3466      2.00000
     13     -23.1970      2.00000
     14     -23.0487      2.00000
     15     -22.8994      2.00000
     16     -22.7497      2.00000
     17     -22.6003      2.00000
     18     -22.4509      2.00000
     19     -22.3013      2.00000
     20     -22.1518      2.00000
     21     -22.0024      2.00000
     22     -21.8529      2.00000
     23     -21.7035      2.00000
     24     -21.5541      2.00000
     25     -21.4046      2.00000
     26     -21.2552      2.00000
     27     -21.1057      2.00000
     28     -20.9561      2.00000
     29     -20.8066      2.00000
     30     -20.6571      2.00000
     31     -20.5075      2.00000
     32     -20.3581      2.00000
     33     -20.2090      2.00000
     34     -20.0594      2.00000
     35     -19.9097      2.00000
     36     -19.7618      2.00000
     37     -19.6135      2.00000
     38     -19.4605      2.00000
     39     -19.3126      2.00000
     40     -19.1745      2.00000
     41     -19.0171      2.00000
     42     -18.8427      2.00000
     43     -18.7393      2.00000
     44     -18.6351      2.00000
     45     -18.3304      2.00000
     46     -18.3030      2.00000
     47     -18.2597      2.00000
     48     -18.1618      2.00000
     49     -16.6601      2.00000
     50     -16.5149      2.00000
     51     -16.4931      2.00000
     52     -16.4295      2.00000
     53     -15.9185      2.00000
     54     -15.8567      2.00000
     55     -15.7256      2.00000
     56     -15.5870      2.00000
     57     -15.3845      2.00000
     58     -15.2534      2.00000
     59     -15.1095      2.00000
     60     -14.9593      2.00000
     61     -14.8050      2.00000
     62     -14.6585      2.00000
     63     -14.5098      2.00000
     64     -14.3598      2.00000
     65     -14.2102      2.00000
     66     -14.0611      2.00000
     67     -13.9116      2.00000
     68     -13.7621      2.00000
     69     -13.6126      2.00000
     70     -13.4632      2.00000
     71     -13.3138      2.00000
     72     -13.1643      2.00000
     73     -13.0149      2.00000
     74     -12.8654      2.00000
     75     -12.7160      2.00000
     76     -12.5665      2.00000
     77     -12.4170      2.00000
     78     -12.2675      2.00000
     79     -12.1178      2.00000
     80     -11.9684      2.00000
     81     -11.8192      2.00000
     82     -11.6695      2.00000
     83     -11.5199      2.00000
     84     -11.5159      2.00000
     85     -11.4569      2.00000
     86     -11.3721      2.00000
     87     -11.3662      2.00000
     88     -11.2347      2.00000
     89     -11.2231      2.00000
     90     -11.1323      2.00000
     91     -11.0699      2.00000
     92     -11.0430      2.00000
     93     -10.9564      2.00000
     94     -10.9233      2.00000
     95     -10.9002      2.00000
     96     -10.8051      2.00000
     97     -10.7846      2.00000
     98     -10.7326      2.00000
     99     -10.6474      2.00000
    100     -10.6211      2.00000
    101     -10.6032      2.00000
    102     -10.5828      2.00000
    103     -10.5473      2.00000
    104     -10.5239      2.00000
    105     -10.4500      2.00000
    106     -10.4443      2.00000
    107     -10.3761      2.00000
    108     -10.3388      2.00000
    109     -10.3297      2.00000
    110     -10.2603      2.00000
    111     -10.2261      2.00000
    112     -10.1971      2.00000
    113     -10.1664      2.00000
    114     -10.1113      2.00000
    115     -10.0115      2.00000
    116      -9.9828      2.00000
    117      -9.9644      2.00000
    118      -9.8969      2.00000
    119      -9.8683      2.00000
    120      -9.8441      2.00000
    121      -9.8168      2.00000
    122      -9.7266      2.00000
    123      -9.7263      2.00000
    124      -9.6988      2.00000
    125      -9.6893      2.00000
    126      -9.6628      2.00000
    127      -9.6205      2.00000
    128      -9.5724      2.00000
    129      -9.5436      2.00000
    130      -9.5147      2.00000
    131      -9.4206      2.00000
    132      -9.3931      2.00000
    133      -9.3660      2.00000
    134      -9.2734      2.00000
    135      -9.2460      2.00000
    136      -9.2165      2.00000
    137      -9.1248      2.00000
    138      -9.0970      2.00000
    139      -9.0668      2.00000
    140      -8.9749      2.00000
    141      -8.9470      2.00000
    142      -8.9176      2.00000
    143      -8.8256      2.00000
    144      -8.7978      2.00000
    145      -8.7682      2.00000
    146      -8.6765      2.00000
    147      -8.6487      2.00000
    148      -8.6187      2.00000
    149      -8.5271      2.00000
    150      -8.4992      2.00000
    151      -8.4692      2.00000
    152      -8.3775      2.00000
    153      -8.3497      2.00000
    154      -8.3198      2.00000
    155      -8.2281      2.00000
    156      -8.2003      2.00000
    157      -8.1703      2.00000
    158      -8.0787      2.00000
    159      -8.0508      2.00000
    160      -8.0209      2.00000
    161      -7.9292      2.00000
    162      -7.9013      2.00000
    163      -7.8714      2.00000
    164      -7.7797      2.00000
    165      -7.7519      2.00000
    166      -7.7219      2.00000
    167      -7.6303      2.00000
    168      -7.6024      2.00000
    169      -7.5724      2.00000
    170      -7.4808      2.00000
    171      -7.4530      2.00000
    172      -7.4230      2.00000
    173      -7.3314      2.00000
    174      -7.3035      2.00000
    175      -7.2736      2.00000
    176      -7.1819      2.00000
    177      -7.1541      2.00000
    178      -7.1239      2.00000
    179      -7.0324      2.00000
    180      -7.0046      2.00000
    181      -6.9745      2.00000
    182      -6.8829      2.00000
    183      -6.8551      2.00000
    184      -6.8258      2.00000
    185      -6.7335      2.00000
    186      -6.7056      2.00000
    187      -6.6761      2.00000
    188      -6.5840      2.00000
    189      -6.5561      2.00000
    190      -6.5250      2.00000
    191      -6.4345      2.00000
    192      -6.4067      2.00000
    193      -6.3773      2.00000
    194      -6.2852      2.00000
    195      -6.2573      2.00000
    196      -6.2319      2.00000
    197      -6.1360      2.00000
    198      -6.1077      2.00000
    199      -6.0742      2.00000
    200      -5.9862      2.00000
    201      -5.9583      2.00000
    202      -5.9164      2.00000
    203      -5.8365      2.00000
    204      -5.8096      2.00000
    205      -5.7804      2.00000
    206      -5.6876      2.00000
    207      -5.6604      2.00000
    208      -5.6418      2.00000
    209      -5.5386      2.00000
    210      -5.5092      2.00000
    211      -5.4328      2.00000
    212      -5.3842      2.00000
    213      -5.3595      2.00000
    214      -5.2698      2.00000
    215      -5.2276      2.00000
    216      -5.2004      2.00000
    217      -5.1524      2.00000
    218      -5.0787      2.00000
    219      -5.0565      2.00000
    220      -5.0068      2.00000
    221      -4.9305      2.00000
    222      -4.9004      2.00000
    223      -4.8006      2.00000
    224      -4.7714      2.00000
    225      -4.6435      2.00000
    226      -4.6102      2.00000
    227      -4.5046      2.00000
    228      -4.4624      2.00000
    229      -4.4205      2.00000
    230      -4.3453      2.00000
    231      -4.2576      2.00000
    232      -4.2109      2.00000
    233      -4.1409      2.00000
    234      -3.9954      2.00000
    235      -3.8730      2.00000
    236      -3.8453      2.00000
    237      -3.7986      2.00000
    238      -3.7923      2.00000
    239      -3.7275      1.96999
    240      -3.7076      1.55392
    241      -3.6533      0.00207
    242      -3.5012      0.00000
    243      -3.1580      0.00000
    244      -2.9853      0.00000
    245      -2.9122      0.00000
    246      -2.8383      0.00000
    247      -2.6832      0.00000
    248      -2.6512      0.00000
    249      -2.5916      0.00000
    250      -2.3556      0.00000
    251      -2.3026      0.00000
    252      -2.1600      0.00000
    253      -2.1197      0.00000
    254      -2.0093      0.00000
    255      -1.9935      0.00000
    256      -1.8786      0.00000
    257      -1.8534      0.00000
    258      -1.8153      0.00000
    259      -1.7061      0.00000
    260      -1.6778      0.00000
    261      -1.6212      0.00000
    262      -1.5721      0.00000
    263      -1.4997      0.00000
    264      -1.4434      0.00000
    265      -1.4111      0.00000
    266      -1.3391      0.00000
    267      -1.2882      0.00000
    268      -1.2094      0.00000
    269      -1.1487      0.00000
    270      -1.1085      0.00000
    271      -1.0501      0.00000
    272      -0.9862      0.00000
    273      -0.8959      0.00000
    274      -0.8823      0.00000
    275      -0.8315      0.00000
    276      -0.7461      0.00000
    277      -0.6840      0.00000
    278      -0.6596      0.00000
    279      -0.5978      0.00000
    280      -0.5350      0.00000
    281      -0.4486      0.00000
    282      -0.4408      0.00000
    283      -0.3842      0.00000
    284      -0.2977      0.00000
    285      -0.2384      0.00000
    286      -0.2343      0.00000
    287      -0.1920      0.00000
    288      -0.1483      0.00000
    289      -0.0928      0.00000
    290      -0.0853      0.00000
    291       0.0009      0.00000
    292       0.0639      0.00000
    293       0.1113      0.00000
    294       0.1507      0.00000
    295       0.2136      0.00000
    296       0.2405      0.00000
    297       0.3001      0.00000
    298       0.3254      0.00000
    299       0.3631      0.00000
    300       0.4494      0.00000
    301       0.5125      0.00000
    302       0.5598      0.00000
    303       0.5989      0.00000
    304       0.6205      0.00000
    305       0.6620      0.00000
    306       0.7180      0.00000
    307       0.7484      0.00000
    308       0.8114      0.00000
    309       0.8979      0.00000
    310       0.9609      0.00000
    311       1.0061      0.00000
    312       1.0473      0.00000
    313       1.1104      0.00000
    314       1.1172      0.00000
    315       1.1482      0.00000
    316       1.1971      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9275      2.00000
      2     -24.7733      2.00000
      3     -24.7479      2.00000
      4     -24.7137      2.00000
      5     -24.3229      2.00000
      6     -24.2171      2.00000
      7     -24.0871      2.00000
      8     -23.9354      2.00000
      9     -23.7718      2.00000
     10     -23.6296      2.00000
     11     -23.4830      2.00000
     12     -23.3319      2.00000
     13     -23.1823      2.00000
     14     -23.0341      2.00000
     15     -22.8847      2.00000
     16     -22.7350      2.00000
     17     -22.5856      2.00000
     18     -22.4362      2.00000
     19     -22.2867      2.00000
     20     -22.1371      2.00000
     21     -21.9877      2.00000
     22     -21.8383      2.00000
     23     -21.6888      2.00000
     24     -21.5394      2.00000
     25     -21.3899      2.00000
     26     -21.2405      2.00000
     27     -21.0910      2.00000
     28     -20.9414      2.00000
     29     -20.7919      2.00000
     30     -20.6424      2.00000
     31     -20.4928      2.00000
     32     -20.3434      2.00000
     33     -20.1943      2.00000
     34     -20.0447      2.00000
     35     -19.8949      2.00000
     36     -19.7471      2.00000
     37     -19.5989      2.00000
     38     -19.4457      2.00000
     39     -19.2976      2.00000
     40     -19.1603      2.00000
     41     -19.0026      2.00000
     42     -18.8257      2.00000
     43     -18.7248      2.00000
     44     -18.6243      2.00000
     45     -18.3025      2.00000
     46     -18.2873      2.00000
     47     -18.2621      2.00000
     48     -18.1564      2.00000
     49     -16.6243      2.00000
     50     -16.4764      2.00000
     51     -16.4574      2.00000
     52     -16.3943      2.00000
     53     -15.8806      2.00000
     54     -15.8199      2.00000
     55     -15.6883      2.00000
     56     -15.5502      2.00000
     57     -15.3474      2.00000
     58     -15.2165      2.00000
     59     -15.0725      2.00000
     60     -14.9224      2.00000
     61     -14.7680      2.00000
     62     -14.6215      2.00000
     63     -14.4728      2.00000
     64     -14.3229      2.00000
     65     -14.1733      2.00000
     66     -14.0242      2.00000
     67     -13.8747      2.00000
     68     -13.7251      2.00000
     69     -13.5757      2.00000
     70     -13.4263      2.00000
     71     -13.2768      2.00000
     72     -13.1274      2.00000
     73     -12.9779      2.00000
     74     -12.8285      2.00000
     75     -12.6790      2.00000
     76     -12.5295      2.00000
     77     -12.3800      2.00000
     78     -12.2305      2.00000
     79     -12.0809      2.00000
     80     -11.9315      2.00000
     81     -11.7823      2.00000
     82     -11.6325      2.00000
     83     -11.4881      2.00000
     84     -11.4829      2.00000
     85     -11.4545      2.00000
     86     -11.4022      2.00000
     87     -11.3653      2.00000
     88     -11.3351      2.00000
     89     -11.2285      2.00000
     90     -11.2134      2.00000
     91     -11.1861      2.00000
     92     -11.0329      2.00000
     93     -10.9833      2.00000
     94     -10.9460      2.00000
     95     -10.8866      2.00000
     96     -10.8863      2.00000
     97     -10.7897      2.00000
     98     -10.7477      2.00000
     99     -10.7243      2.00000
    100     -10.6944      2.00000
    101     -10.6697      2.00000
    102     -10.6189      2.00000
    103     -10.5842      2.00000
    104     -10.5531      2.00000
    105     -10.5164      2.00000
    106     -10.4614      2.00000
    107     -10.4130      2.00000
    108     -10.3961      2.00000
    109     -10.3149      2.00000
    110     -10.3020      2.00000
    111     -10.2809      2.00000
    112     -10.2038      2.00000
    113     -10.1895      2.00000
    114     -10.1647      2.00000
    115     -10.1050      2.00000
    116     -10.0537      2.00000
    117     -10.0209      2.00000
    118      -9.9614      2.00000
    119      -9.9072      2.00000
    120      -9.8636      2.00000
    121      -9.8595      2.00000
    122      -9.8118      2.00000
    123      -9.7548      2.00000
    124      -9.7119      2.00000
    125      -9.6853      2.00000
    126      -9.6612      2.00000
    127      -9.6583      2.00000
    128      -9.6014      2.00000
    129      -9.5867      2.00000
    130      -9.5646      2.00000
    131      -9.5093      2.00000
    132      -9.4535      2.00000
    133      -9.4157      2.00000
    134      -9.3613      2.00000
    135      -9.3049      2.00000
    136      -9.2655      2.00000
    137      -9.2122      2.00000
    138      -9.1551      2.00000
    139      -9.1164      2.00000
    140      -9.0627      2.00000
    141      -9.0056      2.00000
    142      -8.9673      2.00000
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    144      -8.8565      2.00000
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    150      -8.5576      2.00000
    151      -8.5190      2.00000
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    154      -8.3696      2.00000
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    159      -8.1093      2.00000
    160      -8.0706      2.00000
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    162      -7.9598      2.00000
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    167      -7.7180      2.00000
    168      -7.6609      2.00000
    169      -7.6222      2.00000
    170      -7.5685      2.00000
    171      -7.5114      2.00000
    172      -7.4728      2.00000
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    175      -7.3233      2.00000
    176      -7.2696      2.00000
    177      -7.2126      2.00000
    178      -7.1738      2.00000
    179      -7.1201      2.00000
    180      -7.0630      2.00000
    181      -7.0244      2.00000
    182      -6.9706      2.00000
    183      -6.9135      2.00000
    184      -6.8751      2.00000
    185      -6.8212      2.00000
    186      -6.7645      2.00000
    187      -6.7255      2.00000
    188      -6.6717      2.00000
    189      -6.6150      2.00000
    190      -6.5757      2.00000
    191      -6.5222      2.00000
    192      -6.4645      2.00000
    193      -6.4269      2.00000
    194      -6.3728      2.00000
    195      -6.3158      2.00000
    196      -6.2786      2.00000
    197      -6.2238      2.00000
    198      -6.1693      2.00000
    199      -6.1268      2.00000
    200      -6.0742      2.00000
    201      -6.0153      2.00000
    202      -5.9761      2.00000
    203      -5.9241      2.00000
    204      -5.8592      2.00000
    205      -5.8308      2.00000
    206      -5.7748      2.00000
    207      -5.7169      2.00000
    208      -5.6830      2.00000
    209      -5.6263      2.00000
    210      -5.5779      2.00000
    211      -5.5194      2.00000
    212      -5.4743      2.00000
    213      -5.3887      2.00000
    214      -5.3709      2.00000
    215      -5.3185      2.00000
    216      -5.2322      2.00000
    217      -5.2083      2.00000
    218      -5.1462      2.00000
    219      -5.0976      2.00000
    220      -5.0456      2.00000
    221      -5.0033      2.00000
    222      -4.9623      2.00000
    223      -4.8980      2.00000
    224      -4.8571      2.00000
    225      -4.7549      2.00000
    226      -4.7149      2.00000
    227      -4.5658      2.00000
    228      -4.5535      2.00000
    229      -4.4438      2.00000
    230      -4.3938      2.00000
    231      -4.3317      2.00000
    232      -4.2597      2.00000
    233      -4.1955      2.00000
    234      -4.0245      2.00000
    235      -3.9460      2.00000
    236      -3.8543      2.00000
    237      -3.8439      2.00000
    238      -3.8285      2.00000
    239      -3.7591      1.99999
    240      -3.7314      1.98547
    241      -3.6711      0.06920
    242      -3.5218      0.00000
    243      -3.4021      0.00000
    244      -3.1933      0.00000
    245      -3.0203      0.00000
    246      -2.9375      0.00000
    247      -2.8440      0.00000
    248      -2.7828      0.00000
    249      -2.5472      0.00000
    250      -2.4596      0.00000
    251      -2.4199      0.00000
    252      -2.3142      0.00000
    253      -2.1856      0.00000
    254      -2.1517      0.00000
    255      -2.0470      0.00000
    256      -1.9336      0.00000
    257      -1.8865      0.00000
    258      -1.8520      0.00000
    259      -1.7682      0.00000
    260      -1.6897      0.00000
    261      -1.6219      0.00000
    262      -1.5354      0.00000
    263      -1.4674      0.00000
    264      -1.3827      0.00000
    265      -1.3092      0.00000
    266      -1.2672      0.00000
    267      -1.2207      0.00000
    268      -1.1568      0.00000
    269      -1.0941      0.00000
    270      -1.0516      0.00000
    271      -1.0048      0.00000
    272      -0.9100      0.00000
    273      -0.8536      0.00000
    274      -0.7998      0.00000
    275      -0.7583      0.00000
    276      -0.7019      0.00000
    277      -0.6100      0.00000
    278      -0.6045      0.00000
    279      -0.5526      0.00000
    280      -0.4561      0.00000
    281      -0.4036      0.00000
    282      -0.3722      0.00000
    283      -0.3070      0.00000
    284      -0.2536      0.00000
    285      -0.1574      0.00000
    286      -0.1042      0.00000
    287      -0.0522      0.00000
    288      -0.0075      0.00000
    289       0.0454      0.00000
    290       0.0682      0.00000
    291       0.1421      0.00000
    292       0.1948      0.00000
    293       0.2915      0.00000
    294       0.3099      0.00000
    295       0.3444      0.00000
    296       0.4083      0.00000
    297       0.4410      0.00000
    298       0.4938      0.00000
    299       0.5438      0.00000
    300       0.5906      0.00000
    301       0.6433      0.00000
    302       0.7400      0.00000
    303       0.7927      0.00000
    304       0.8310      0.00000
    305       0.8800      0.00000
    306       0.8895      0.00000
    307       0.9156      0.00000
    308       0.9422      0.00000
    309       1.0389      0.00000
    310       1.0706      0.00000
    311       1.0917      0.00000
    312       1.1366      0.00000
    313       1.1884      0.00000
    314       1.2024      0.00000
    315       1.2412      0.00000
    316       1.3380      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9648      2.00000
      2     -24.8138      2.00000
      3     -24.7747      2.00000
      4     -24.7116      2.00000
      5     -24.3544      2.00000
      6     -24.2397      2.00000
      7     -24.1103      2.00000
      8     -23.9581      2.00000
      9     -23.7964      2.00000
     10     -23.6532      2.00000
     11     -23.5065      2.00000
     12     -23.3556      2.00000
     13     -23.2061      2.00000
     14     -23.0577      2.00000
     15     -22.9084      2.00000
     16     -22.7587      2.00000
     17     -22.6093      2.00000
     18     -22.4599      2.00000
     19     -22.3104      2.00000
     20     -22.1609      2.00000
     21     -22.0114      2.00000
     22     -21.8620      2.00000
     23     -21.7125      2.00000
     24     -21.5631      2.00000
     25     -21.4136      2.00000
     26     -21.2642      2.00000
     27     -21.1147      2.00000
     28     -20.9651      2.00000
     29     -20.8156      2.00000
     30     -20.6661      2.00000
     31     -20.5165      2.00000
     32     -20.3671      2.00000
     33     -20.2180      2.00000
     34     -20.0684      2.00000
     35     -19.9187      2.00000
     36     -19.7708      2.00000
     37     -19.6224      2.00000
     38     -19.4696      2.00000
     39     -19.3218      2.00000
     40     -19.1832      2.00000
     41     -19.0259      2.00000
     42     -18.8530      2.00000
     43     -18.7481      2.00000
     44     -18.6418      2.00000
     45     -18.3437      2.00000
     46     -18.3145      2.00000
     47     -18.2600      2.00000
     48     -18.1654      2.00000
     49     -16.6820      2.00000
     50     -16.5380      2.00000
     51     -16.5152      2.00000
     52     -16.4507      2.00000
     53     -15.9414      2.00000
     54     -15.8792      2.00000
     55     -15.7481      2.00000
     56     -15.6092      2.00000
     57     -15.4070      2.00000
     58     -15.2758      2.00000
     59     -15.1319      2.00000
     60     -14.9817      2.00000
     61     -14.8274      2.00000
     62     -14.6809      2.00000
     63     -14.5321      2.00000
     64     -14.3822      2.00000
     65     -14.2326      2.00000
     66     -14.0835      2.00000
     67     -13.9340      2.00000
     68     -13.7844      2.00000
     69     -13.6350      2.00000
     70     -13.4856      2.00000
     71     -13.3361      2.00000
     72     -13.1867      2.00000
     73     -13.0372      2.00000
     74     -12.8878      2.00000
     75     -12.7383      2.00000
     76     -12.5888      2.00000
     77     -12.4394      2.00000
     78     -12.2898      2.00000
     79     -12.1402      2.00000
     80     -11.9908      2.00000
     81     -11.8416      2.00000
     82     -11.6918      2.00000
     83     -11.5526      2.00000
     84     -11.5422      2.00000
     85     -11.4657      2.00000
     86     -11.3944      2.00000
     87     -11.3786      2.00000
     88     -11.2454      2.00000
     89     -11.2098      2.00000
     90     -11.1515      2.00000
     91     -11.0923      2.00000
     92     -10.9457      2.00000
     93     -10.8904      2.00000
     94     -10.8636      2.00000
     95     -10.8145      2.00000
     96     -10.8069      2.00000
     97     -10.7358      2.00000
     98     -10.6725      2.00000
     99     -10.6561      2.00000
    100     -10.6435      2.00000
    101     -10.5954      2.00000
    102     -10.5472      2.00000
    103     -10.5293      2.00000
    104     -10.4725      2.00000
    105     -10.4403      2.00000
    106     -10.4146      2.00000
    107     -10.3611      2.00000
    108     -10.3603      2.00000
    109     -10.2644      2.00000
    110     -10.2480      2.00000
    111     -10.1897      2.00000
    112     -10.1596      2.00000
    113     -10.1192      2.00000
    114     -10.0250      2.00000
    115      -9.9913      2.00000
    116      -9.9726      2.00000
    117      -9.9197      2.00000
    118      -9.8866      2.00000
    119      -9.8509      2.00000
    120      -9.8221      2.00000
    121      -9.7499      2.00000
    122      -9.7360      2.00000
    123      -9.7104      2.00000
    124      -9.6980      2.00000
    125      -9.6710      2.00000
    126      -9.6400      2.00000
    127      -9.5838      2.00000
    128      -9.5452      2.00000
    129      -9.5225      2.00000
    130      -9.4344      2.00000
    131      -9.3957      2.00000
    132      -9.3733      2.00000
    133      -9.2869      2.00000
    134      -9.2480      2.00000
    135      -9.2238      2.00000
    136      -9.1376      2.00000
    137      -9.0983      2.00000
    138      -9.0743      2.00000
    139      -8.9882      2.00000
    140      -8.9489      2.00000
    141      -8.9250      2.00000
    142      -8.8391      2.00000
    143      -8.7998      2.00000
    144      -8.7756      2.00000
    145      -8.6899      2.00000
    146      -8.6505      2.00000
    147      -8.6261      2.00000
    148      -8.5405      2.00000
    149      -8.5011      2.00000
    150      -8.4766      2.00000
    151      -8.3910      2.00000
    152      -8.3516      2.00000
    153      -8.3272      2.00000
    154      -8.2416      2.00000
    155      -8.2022      2.00000
    156      -8.1777      2.00000
    157      -8.0921      2.00000
    158      -8.0527      2.00000
    159      -8.0283      2.00000
    160      -7.9426      2.00000
    161      -7.9032      2.00000
    162      -7.8788      2.00000
    163      -7.7931      2.00000
    164      -7.7538      2.00000
    165      -7.7293      2.00000
    166      -7.6437      2.00000
    167      -7.6043      2.00000
    168      -7.5798      2.00000
    169      -7.4943      2.00000
    170      -7.4549      2.00000
    171      -7.4304      2.00000
    172      -7.3448      2.00000
    173      -7.3054      2.00000
    174      -7.2810      2.00000
    175      -7.1954      2.00000
    176      -7.1560      2.00000
    177      -7.1313      2.00000
    178      -7.0459      2.00000
    179      -7.0065      2.00000
    180      -6.9819      2.00000
    181      -6.8964      2.00000
    182      -6.8570      2.00000
    183      -6.8332      2.00000
    184      -6.7469      2.00000
    185      -6.7075      2.00000
    186      -6.6835      2.00000
    187      -6.5974      2.00000
    188      -6.5580      2.00000
    189      -6.5325      2.00000
    190      -6.4479      2.00000
    191      -6.4087      2.00000
    192      -6.3846      2.00000
    193      -6.2984      2.00000
    194      -6.2592      2.00000
    195      -6.2389      2.00000
    196      -6.1490      2.00000
    197      -6.1096      2.00000
    198      -6.0817      2.00000
    199      -5.9997      2.00000
    200      -5.9602      2.00000
    201      -5.9238      2.00000
    202      -5.8501      2.00000
    203      -5.8110      2.00000
    204      -5.7862      2.00000
    205      -5.7010      2.00000
    206      -5.6612      2.00000
    207      -5.6479      2.00000
    208      -5.5525      2.00000
    209      -5.5115      2.00000
    210      -5.4362      2.00000
    211      -5.4028      2.00000
    212      -5.3599      2.00000
    213      -5.2627      2.00000
    214      -5.2526      2.00000
    215      -5.1989      2.00000
    216      -5.1495      2.00000
    217      -5.1065      2.00000
    218      -5.0536      2.00000
    219      -5.0118      2.00000
    220      -4.9591      2.00000
    221      -4.9019      2.00000
    222      -4.8014      2.00000
    223      -4.7668      2.00000
    224      -4.6517      2.00000
    225      -4.6312      2.00000
    226      -4.5362      2.00000
    227      -4.5184      2.00000
    228      -4.4296      2.00000
    229      -4.3647      2.00000
    230      -4.3101      2.00000
    231      -4.2192      2.00000
    232      -4.1108      2.00000
    233      -4.0735      2.00000
    234      -3.9725      2.00000
    235      -3.8845      2.00000
    236      -3.8562      2.00000
    237      -3.8152      2.00000
    238      -3.7959      2.00000
    239      -3.7576      1.99998
    240      -3.6915      0.70671
    241      -3.6856      0.42675
    242      -3.5748      0.00000
    243      -3.2421      0.00000
    244      -2.9703      0.00000
    245      -2.7541      0.00000
    246      -2.6104      0.00000
    247      -2.5124      0.00000
    248      -2.4343      0.00000
    249      -2.3981      0.00000
    250      -2.3623      0.00000
    251      -2.2522      0.00000
    252      -2.2385      0.00000
    253      -2.1208      0.00000
    254      -2.0587      0.00000
    255      -1.9338      0.00000
    256      -1.8824      0.00000
    257      -1.8684      0.00000
    258      -1.7555      0.00000
    259      -1.7174      0.00000
    260      -1.6959      0.00000
    261      -1.5855      0.00000
    262      -1.5758      0.00000
    263      -1.4411      0.00000
    264      -1.4308      0.00000
    265      -1.3576      0.00000
    266      -1.2848      0.00000
    267      -1.2680      0.00000
    268      -1.2559      0.00000
    269      -1.1205      0.00000
    270      -1.1113      0.00000
    271      -1.1096      0.00000
    272      -0.9979      0.00000
    273      -0.9642      0.00000
    274      -0.9576      0.00000
    275      -0.8164      0.00000
    276      -0.8094      0.00000
    277      -0.6943      0.00000
    278      -0.6639      0.00000
    279      -0.6595      0.00000
    280      -0.5365      0.00000
    281      -0.5137      0.00000
    282      -0.5079      0.00000
    283      -0.3652      0.00000
    284      -0.3587      0.00000
    285      -0.3301      0.00000
    286      -0.2159      0.00000
    287      -0.2095      0.00000
    288      -0.1292      0.00000
    289      -0.0661      0.00000
    290      -0.0600      0.00000
    291      -0.0129      0.00000
    292       0.0538      0.00000
    293       0.0833      0.00000
    294       0.0897      0.00000
    295       0.2327      0.00000
    296       0.2388      0.00000
    297       0.2512      0.00000
    298       0.3373      0.00000
    299       0.3821      0.00000
    300       0.3884      0.00000
    301       0.4132      0.00000
    302       0.5316      0.00000
    303       0.5379      0.00000
    304       0.6196      0.00000
    305       0.6810      0.00000
    306       0.6874      0.00000
    307       0.7297      0.00000
    308       0.7777      0.00000
    309       0.8305      0.00000
    310       0.8369      0.00000
    311       0.9587      0.00000
    312       0.9799      0.00000
    313       0.9863      0.00000
    314       1.0361      0.00000
    315       1.1294      0.00000
    316       1.1355      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9507      2.00000
      2     -24.7989      2.00000
      3     -24.7660      2.00000
      4     -24.7103      2.00000
      5     -24.3425      2.00000
      6     -24.2310      2.00000
      7     -24.1015      2.00000
      8     -23.9495      2.00000
      9     -23.7871      2.00000
     10     -23.6442      2.00000
     11     -23.4976      2.00000
     12     -23.3466      2.00000
     13     -23.1970      2.00000
     14     -23.0487      2.00000
     15     -22.8994      2.00000
     16     -22.7497      2.00000
     17     -22.6003      2.00000
     18     -22.4509      2.00000
     19     -22.3013      2.00000
     20     -22.1518      2.00000
     21     -22.0024      2.00000
     22     -21.8529      2.00000
     23     -21.7035      2.00000
     24     -21.5541      2.00000
     25     -21.4046      2.00000
     26     -21.2552      2.00000
     27     -21.1057      2.00000
     28     -20.9561      2.00000
     29     -20.8066      2.00000
     30     -20.6571      2.00000
     31     -20.5075      2.00000
     32     -20.3581      2.00000
     33     -20.2090      2.00000
     34     -20.0594      2.00000
     35     -19.9097      2.00000
     36     -19.7618      2.00000
     37     -19.6135      2.00000
     38     -19.4605      2.00000
     39     -19.3126      2.00000
     40     -19.1745      2.00000
     41     -19.0170      2.00000
     42     -18.8427      2.00000
     43     -18.7393      2.00000
     44     -18.6351      2.00000
     45     -18.3294      2.00000
     46     -18.3051      2.00000
     47     -18.2585      2.00000
     48     -18.1619      2.00000
     49     -16.6601      2.00000
     50     -16.5147      2.00000
     51     -16.4933      2.00000
     52     -16.4295      2.00000
     53     -15.9185      2.00000
     54     -15.8567      2.00000
     55     -15.7256      2.00000
     56     -15.5869      2.00000
     57     -15.3845      2.00000
     58     -15.2534      2.00000
     59     -15.1095      2.00000
     60     -14.9593      2.00000
     61     -14.8050      2.00000
     62     -14.6585      2.00000
     63     -14.5098      2.00000
     64     -14.3598      2.00000
     65     -14.2102      2.00000
     66     -14.0611      2.00000
     67     -13.9116      2.00000
     68     -13.7621      2.00000
     69     -13.6126      2.00000
     70     -13.4632      2.00000
     71     -13.3137      2.00000
     72     -13.1643      2.00000
     73     -13.0149      2.00000
     74     -12.8654      2.00000
     75     -12.7159      2.00000
     76     -12.5665      2.00000
     77     -12.4170      2.00000
     78     -12.2674      2.00000
     79     -12.1178      2.00000
     80     -11.9684      2.00000
     81     -11.8192      2.00000
     82     -11.6695      2.00000
     83     -11.5198      2.00000
     84     -11.5175      2.00000
     85     -11.4469      2.00000
     86     -11.3721      2.00000
     87     -11.3630      2.00000
     88     -11.2412      2.00000
     89     -11.2230      2.00000
     90     -11.1525      2.00000
     91     -11.0841      2.00000
     92     -11.0699      2.00000
     93     -10.9233      2.00000
     94     -10.9051      2.00000
     95     -10.8719      2.00000
     96     -10.8020      2.00000
     97     -10.7846      2.00000
     98     -10.7270      2.00000
     99     -10.6616      2.00000
    100     -10.6292      2.00000
    101     -10.6211      2.00000
    102     -10.5916      2.00000
    103     -10.5392      2.00000
    104     -10.5144      2.00000
    105     -10.4500      2.00000
    106     -10.4473      2.00000
    107     -10.3801      2.00000
    108     -10.3388      2.00000
    109     -10.3353      2.00000
    110     -10.2577      2.00000
    111     -10.2261      2.00000
    112     -10.1873      2.00000
    113     -10.1559      2.00000
    114     -10.1121      2.00000
    115     -10.0152      2.00000
    116      -9.9881      2.00000
    117      -9.9636      2.00000
    118      -9.8969      2.00000
    119      -9.8727      2.00000
    120      -9.8445      2.00000
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    122      -9.7268      2.00000
    123      -9.7261      2.00000
    124      -9.6959      2.00000
    125      -9.6890      2.00000
    126      -9.6629      2.00000
    127      -9.6205      2.00000
    128      -9.5724      2.00000
    129      -9.5430      2.00000
    130      -9.5144      2.00000
    131      -9.4221      2.00000
    132      -9.3933      2.00000
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    134      -9.2745      2.00000
    135      -9.2454      2.00000
    136      -9.2162      2.00000
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    138      -9.0961      2.00000
    139      -9.0666      2.00000
    140      -8.9757      2.00000
    141      -8.9465      2.00000
    142      -8.9173      2.00000
    143      -8.8265      2.00000
    144      -8.7973      2.00000
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    170      -7.4817      2.00000
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    220      -5.0082      2.00000
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    240      -3.7065      1.50385
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    247      -2.6762      0.00000
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    250      -2.3709      0.00000
    251      -2.2981      0.00000
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    287      -0.2062      0.00000
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    290      -0.0002      0.00000
    291       0.0172      0.00000
    292       0.0651      0.00000
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    294       0.2146      0.00000
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    296       0.2991      0.00000
    297       0.3249      0.00000
    298       0.3640      0.00000
    299       0.4030      0.00000
    300       0.4485      0.00000
    301       0.5134      0.00000
    302       0.5979      0.00000
    303       0.6147      0.00000
    304       0.6629      0.00000
    305       0.7288      0.00000
    306       0.7474      0.00000
    307       0.7666      0.00000
    308       0.8124      0.00000
    309       0.8969      0.00000
    310       0.9619      0.00000
    311       1.0192      0.00000
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    313       1.1114      0.00000
    314       1.1304      0.00000
    315       1.1475      0.00000
    316       1.1980      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9275      2.00000
      2     -24.7734      2.00000
      3     -24.7478      2.00000
      4     -24.7137      2.00000
      5     -24.3228      2.00000
      6     -24.2171      2.00000
      7     -24.0871      2.00000
      8     -23.9354      2.00000
      9     -23.7718      2.00000
     10     -23.6296      2.00000
     11     -23.4830      2.00000
     12     -23.3319      2.00000
     13     -23.1823      2.00000
     14     -23.0341      2.00000
     15     -22.8847      2.00000
     16     -22.7350      2.00000
     17     -22.5856      2.00000
     18     -22.4362      2.00000
     19     -22.2867      2.00000
     20     -22.1371      2.00000
     21     -21.9877      2.00000
     22     -21.8383      2.00000
     23     -21.6888      2.00000
     24     -21.5394      2.00000
     25     -21.3899      2.00000
     26     -21.2405      2.00000
     27     -21.0910      2.00000
     28     -20.9414      2.00000
     29     -20.7919      2.00000
     30     -20.6424      2.00000
     31     -20.4928      2.00000
     32     -20.3434      2.00000
     33     -20.1943      2.00000
     34     -20.0447      2.00000
     35     -19.8949      2.00000
     36     -19.7471      2.00000
     37     -19.5989      2.00000
     38     -19.4457      2.00000
     39     -19.2976      2.00000
     40     -19.1603      2.00000
     41     -19.0026      2.00000
     42     -18.8257      2.00000
     43     -18.7248      2.00000
     44     -18.6243      2.00000
     45     -18.3024      2.00000
     46     -18.2875      2.00000
     47     -18.2621      2.00000
     48     -18.1564      2.00000
     49     -16.6243      2.00000
     50     -16.4770      2.00000
     51     -16.4568      2.00000
     52     -16.3943      2.00000
     53     -15.8807      2.00000
     54     -15.8200      2.00000
     55     -15.6883      2.00000
     56     -15.5502      2.00000
     57     -15.3474      2.00000
     58     -15.2165      2.00000
     59     -15.0725      2.00000
     60     -14.9224      2.00000
     61     -14.7680      2.00000
     62     -14.6215      2.00000
     63     -14.4728      2.00000
     64     -14.3229      2.00000
     65     -14.1733      2.00000
     66     -14.0242      2.00000
     67     -13.8747      2.00000
     68     -13.7251      2.00000
     69     -13.5757      2.00000
     70     -13.4263      2.00000
     71     -13.2768      2.00000
     72     -13.1274      2.00000
     73     -12.9779      2.00000
     74     -12.8285      2.00000
     75     -12.6790      2.00000
     76     -12.5295      2.00000
     77     -12.3800      2.00000
     78     -12.2305      2.00000
     79     -12.0809      2.00000
     80     -11.9315      2.00000
     81     -11.7823      2.00000
     82     -11.6325      2.00000
     83     -11.4857      2.00000
     84     -11.4829      2.00000
     85     -11.4486      2.00000
     86     -11.3867      2.00000
     87     -11.3691      2.00000
     88     -11.3351      2.00000
     89     -11.2508      2.00000
     90     -11.1861      2.00000
     91     -11.1797      2.00000
     92     -11.0651      2.00000
     93     -11.0329      2.00000
     94     -10.9342      2.00000
     95     -10.8863      2.00000
     96     -10.8582      2.00000
     97     -10.7850      2.00000
     98     -10.7477      2.00000
     99     -10.7253      2.00000
    100     -10.6945      2.00000
    101     -10.6502      2.00000
    102     -10.6241      2.00000
    103     -10.5842      2.00000
    104     -10.5549      2.00000
    105     -10.5071      2.00000
    106     -10.4746      2.00000
    107     -10.4130      2.00000
    108     -10.3999      2.00000
    109     -10.3133      2.00000
    110     -10.3020      2.00000
    111     -10.2923      2.00000
    112     -10.2030      2.00000
    113     -10.1896      2.00000
    114     -10.1584      2.00000
    115     -10.1046      2.00000
    116     -10.0581      2.00000
    117     -10.0098      2.00000
    118      -9.9628      2.00000
    119      -9.9123      2.00000
    120      -9.8594      2.00000
    121      -9.8542      2.00000
    122      -9.8186      2.00000
    123      -9.7616      2.00000
    124      -9.7024      2.00000
    125      -9.6855      2.00000
    126      -9.6636      2.00000
    127      -9.6581      2.00000
    128      -9.6081      2.00000
    129      -9.5869      2.00000
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    131      -9.5115      2.00000
    132      -9.4602      2.00000
    133      -9.4055      2.00000
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    135      -9.3116      2.00000
    136      -9.2556      2.00000
    137      -9.2157      2.00000
    138      -9.1618      2.00000
    139      -9.1065      2.00000
    140      -9.0656      2.00000
    141      -9.0123      2.00000
    142      -8.9574      2.00000
    143      -8.9164      2.00000
    144      -8.8632      2.00000
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    150      -8.5643      2.00000
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    199      -6.1169      2.00000
    200      -6.0774      2.00000
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    203      -5.9285      2.00000
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    210      -5.5853      2.00000
    211      -5.5092      2.00000
    212      -5.4813      2.00000
    213      -5.3911      2.00000
    214      -5.3610      2.00000
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    216      -5.2203      2.00000
    217      -5.2102      2.00000
    218      -5.1565      2.00000
    219      -5.0938      2.00000
    220      -5.0424      2.00000
    221      -5.0105      2.00000
    222      -4.9626      2.00000
    223      -4.8871      2.00000
    224      -4.8752      2.00000
    225      -4.7391      2.00000
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    235      -3.9346      2.00000
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    238      -3.8287      2.00000
    239      -3.7622      2.00000
    240      -3.7389      1.99705
    241      -3.6818      0.28658
    242      -3.5406      0.00000
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    244      -3.1932      0.00000
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    246      -2.9444      0.00000
    247      -2.8359      0.00000
    248      -2.7665      0.00000
    249      -2.5511      0.00000
    250      -2.5163      0.00000
    251      -2.3793      0.00000
    252      -2.3329      0.00000
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    255      -2.0299      0.00000
    256      -1.9563      0.00000
    257      -1.8731      0.00000
    258      -1.8088      0.00000
    259      -1.7777      0.00000
    260      -1.6867      0.00000
    261      -1.6303      0.00000
    262      -1.5321      0.00000
    263      -1.4653      0.00000
    264      -1.3858      0.00000
    265      -1.3598      0.00000
    266      -1.2859      0.00000
    267      -1.2301      0.00000
    268      -1.1456      0.00000
    269      -1.0740      0.00000
    270      -1.0435      0.00000
    271      -0.9933      0.00000
    272      -0.9239      0.00000
    273      -0.8378      0.00000
    274      -0.8071      0.00000
    275      -0.7742      0.00000
    276      -0.6853      0.00000
    277      -0.6243      0.00000
    278      -0.5706      0.00000
    279      -0.5360      0.00000
    280      -0.4739      0.00000
    281      -0.3865      0.00000
    282      -0.3327      0.00000
    283      -0.3245      0.00000
    284      -0.2360      0.00000
    285      -0.1753      0.00000
    286      -0.0926      0.00000
    287      -0.0843      0.00000
    288      -0.0256      0.00000
    289       0.0628      0.00000
    290       0.0997      0.00000
    291       0.1240      0.00000
    292       0.2124      0.00000
    293       0.2567      0.00000
    294       0.2737      0.00000
    295       0.3620      0.00000
    296       0.4225      0.00000
    297       0.4258      0.00000
    298       0.4658      0.00000
    299       0.5115      0.00000
    300       0.5723      0.00000
    301       0.6608      0.00000
    302       0.6882      0.00000
    303       0.7218      0.00000
    304       0.7374      0.00000
    305       0.8104      0.00000
    306       0.8713      0.00000
    307       0.9108      0.00000
    308       0.9599      0.00000
    309       1.0208      0.00000
    310       1.1093      0.00000
    311       1.1290      0.00000
    312       1.1702      0.00000
    313       1.1880      0.00000
    314       1.2588      0.00000
    315       1.2774      0.00000
    316       1.3197      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9642      2.00000
      2     -24.8189      2.00000
      3     -24.7687      2.00000
      4     -24.7132      2.00000
      5     -24.3542      2.00000
      6     -24.2400      2.00000
      7     -24.1102      2.00000
      8     -23.9582      2.00000
      9     -23.7964      2.00000
     10     -23.6532      2.00000
     11     -23.5065      2.00000
     12     -23.3556      2.00000
     13     -23.2061      2.00000
     14     -23.0577      2.00000
     15     -22.9084      2.00000
     16     -22.7587      2.00000
     17     -22.6093      2.00000
     18     -22.4599      2.00000
     19     -22.3104      2.00000
     20     -22.1609      2.00000
     21     -22.0114      2.00000
     22     -21.8620      2.00000
     23     -21.7125      2.00000
     24     -21.5631      2.00000
     25     -21.4136      2.00000
     26     -21.2642      2.00000
     27     -21.1147      2.00000
     28     -20.9651      2.00000
     29     -20.8156      2.00000
     30     -20.6661      2.00000
     31     -20.5165      2.00000
     32     -20.3671      2.00000
     33     -20.2180      2.00000
     34     -20.0684      2.00000
     35     -19.9187      2.00000
     36     -19.7708      2.00000
     37     -19.6224      2.00000
     38     -19.4697      2.00000
     39     -19.3218      2.00000
     40     -19.1832      2.00000
     41     -19.0259      2.00000
     42     -18.8531      2.00000
     43     -18.7481      2.00000
     44     -18.6417      2.00000
     45     -18.3405      2.00000
     46     -18.3200      2.00000
     47     -18.2570      2.00000
     48     -18.1659      2.00000
     49     -16.6821      2.00000
     50     -16.5372      2.00000
     51     -16.5160      2.00000
     52     -16.4506      2.00000
     53     -15.9415      2.00000
     54     -15.8791      2.00000
     55     -15.7480      2.00000
     56     -15.6092      2.00000
     57     -15.4070      2.00000
     58     -15.2758      2.00000
     59     -15.1319      2.00000
     60     -14.9817      2.00000
     61     -14.8273      2.00000
     62     -14.6808      2.00000
     63     -14.5321      2.00000
     64     -14.3822      2.00000
     65     -14.2326      2.00000
     66     -14.0835      2.00000
     67     -13.9340      2.00000
     68     -13.7844      2.00000
     69     -13.6350      2.00000
     70     -13.4856      2.00000
     71     -13.3361      2.00000
     72     -13.1867      2.00000
     73     -13.0372      2.00000
     74     -12.8878      2.00000
     75     -12.7383      2.00000
     76     -12.5888      2.00000
     77     -12.4393      2.00000
     78     -12.2898      2.00000
     79     -12.1402      2.00000
     80     -11.9908      2.00000
     81     -11.8416      2.00000
     82     -11.6918      2.00000
     83     -11.5708      2.00000
     84     -11.5422      2.00000
     85     -11.4721      2.00000
     86     -11.3944      2.00000
     87     -11.3598      2.00000
     88     -11.2454      2.00000
     89     -11.2303      2.00000
     90     -11.0923      2.00000
     91     -11.0853      2.00000
     92     -10.9456      2.00000
     93     -10.9214      2.00000
     94     -10.8487      2.00000
     95     -10.8362      2.00000
     96     -10.8069      2.00000
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    220      -4.9577      2.00000
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    241      -3.6797      0.22504
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    244      -2.9911      0.00000
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    246      -2.6125      0.00000
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    248      -2.4639      0.00000
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    250      -2.3458      0.00000
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    252      -2.2407      0.00000
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    255      -1.9188      0.00000
    256      -1.8823      0.00000
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    258      -1.7317      0.00000
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    260      -1.6530      0.00000
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    270      -1.1090      0.00000
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    272      -1.0151      0.00000
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    274      -0.9529      0.00000
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    276      -0.8164      0.00000
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    300       0.5027      0.00000
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    306       0.6929      0.00000
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    313       0.9916      0.00000
    314       1.0422      0.00000
    315       1.1295      0.00000
    316       1.1411      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9504      2.00000
      2     -24.8020      2.00000
      3     -24.7622      2.00000
      4     -24.7113      2.00000
      5     -24.3424      2.00000
      6     -24.2312      2.00000
      7     -24.1014      2.00000
      8     -23.9495      2.00000
      9     -23.7871      2.00000
     10     -23.6442      2.00000
     11     -23.4975      2.00000
     12     -23.3466      2.00000
     13     -23.1970      2.00000
     14     -23.0487      2.00000
     15     -22.8994      2.00000
     16     -22.7497      2.00000
     17     -22.6003      2.00000
     18     -22.4509      2.00000
     19     -22.3013      2.00000
     20     -22.1518      2.00000
     21     -22.0024      2.00000
     22     -21.8529      2.00000
     23     -21.7035      2.00000
     24     -21.5541      2.00000
     25     -21.4046      2.00000
     26     -21.2552      2.00000
     27     -21.1057      2.00000
     28     -20.9561      2.00000
     29     -20.8066      2.00000
     30     -20.6571      2.00000
     31     -20.5075      2.00000
     32     -20.3581      2.00000
     33     -20.2090      2.00000
     34     -20.0594      2.00000
     35     -19.9097      2.00000
     36     -19.7618      2.00000
     37     -19.6135      2.00000
     38     -19.4605      2.00000
     39     -19.3126      2.00000
     40     -19.1744      2.00000
     41     -19.0170      2.00000
     42     -18.8427      2.00000
     43     -18.7392      2.00000
     44     -18.6350      2.00000
     45     -18.3273      2.00000
     46     -18.3086      2.00000
     47     -18.2568      2.00000
     48     -18.1621      2.00000
     49     -16.6601      2.00000
     50     -16.5144      2.00000
     51     -16.4936      2.00000
     52     -16.4295      2.00000
     53     -15.9186      2.00000
     54     -15.8567      2.00000
     55     -15.7256      2.00000
     56     -15.5869      2.00000
     57     -15.3845      2.00000
     58     -15.2534      2.00000
     59     -15.1095      2.00000
     60     -14.9593      2.00000
     61     -14.8050      2.00000
     62     -14.6585      2.00000
     63     -14.5097      2.00000
     64     -14.3598      2.00000
     65     -14.2102      2.00000
     66     -14.0611      2.00000
     67     -13.9116      2.00000
     68     -13.7621      2.00000
     69     -13.6126      2.00000
     70     -13.4632      2.00000
     71     -13.3137      2.00000
     72     -13.1643      2.00000
     73     -13.0149      2.00000
     74     -12.8654      2.00000
     75     -12.7159      2.00000
     76     -12.5664      2.00000
     77     -12.4170      2.00000
     78     -12.2674      2.00000
     79     -12.1178      2.00000
     80     -11.9684      2.00000
     81     -11.8192      2.00000
     82     -11.6694      2.00000
     83     -11.5198      2.00000
     84     -11.5174      2.00000
     85     -11.4329      2.00000
     86     -11.3720      2.00000
     87     -11.3579      2.00000
     88     -11.2533      2.00000
     89     -11.2230      2.00000
     90     -11.1670      2.00000
     91     -11.1352      2.00000
     92     -11.0699      2.00000
     93     -10.9233      2.00000
     94     -10.8516      2.00000
     95     -10.8227      2.00000
     96     -10.7846      2.00000
     97     -10.7791      2.00000
     98     -10.7332      2.00000
     99     -10.6910      2.00000
    100     -10.6631      2.00000
    101     -10.6211      2.00000
    102     -10.5999      2.00000
    103     -10.5381      2.00000
    104     -10.5078      2.00000
    105     -10.4500      2.00000
    106     -10.4498      2.00000
    107     -10.3828      2.00000
    108     -10.3430      2.00000
    109     -10.3388      2.00000
    110     -10.2574      2.00000
    111     -10.2260      2.00000
    112     -10.1632      2.00000
    113     -10.1459      2.00000
    114     -10.1117      2.00000
    115     -10.0236      2.00000
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    150      -8.5010      2.00000
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    192      -6.4086      2.00000
    193      -6.3750      2.00000
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    200      -5.9856      2.00000
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    206      -5.6887      2.00000
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    208      -5.6349      2.00000
    209      -5.5402      2.00000
    210      -5.5077      2.00000
    211      -5.4435      2.00000
    212      -5.3744      2.00000
    213      -5.3554      2.00000
    214      -5.2816      2.00000
    215      -5.2208      2.00000
    216      -5.1960      2.00000
    217      -5.1543      2.00000
    218      -5.0814      2.00000
    219      -5.0559      2.00000
    220      -5.0101      2.00000
    221      -4.9312      2.00000
    222      -4.8931      2.00000
    223      -4.8016      2.00000
    224      -4.7509      2.00000
    225      -4.6556      2.00000
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    232      -4.1997      2.00000
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    235      -3.8669      2.00000
    236      -3.8498      2.00000
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    238      -3.7869      2.00000
    239      -3.7154      1.81037
    240      -3.6977      1.05003
    241      -3.6967      0.99370
    242      -3.3880      0.00000
    243      -3.2342      0.00000
    244      -2.9992      0.00000
    245      -2.9240      0.00000
    246      -2.8155      0.00000
    247      -2.6636      0.00000
    248      -2.6419      0.00000
    249      -2.5035      0.00000
    250      -2.4116      0.00000
    251      -2.2794      0.00000
    252      -2.2271      0.00000
    253      -2.1431      0.00000
    254      -2.0484      0.00000
    255      -2.0341      0.00000
    256      -1.9076      0.00000
    257      -1.8722      0.00000
    258      -1.7742      0.00000
    259      -1.7102      0.00000
    260      -1.5994      0.00000
    261      -1.5728      0.00000
    262      -1.5227      0.00000
    263      -1.4359      0.00000
    264      -1.4243      0.00000
    265      -1.3645      0.00000
    266      -1.2787      0.00000
    267      -1.2738      0.00000
    268      -1.2209      0.00000
    269      -1.1616      0.00000
    270      -1.1263      0.00000
    271      -1.0717      0.00000
    272      -1.0087      0.00000
    273      -0.9743      0.00000
    274      -0.9397      0.00000
    275      -0.9067      0.00000
    276      -0.8236      0.00000
    277      -0.7569      0.00000
    278      -0.6958      0.00000
    279      -0.6742      0.00000
    280      -0.6085      0.00000
    281      -0.5247      0.00000
    282      -0.4738      0.00000
    283      -0.4580      0.00000
    284      -0.3749      0.00000
    285      -0.3072      0.00000
    286      -0.2254      0.00000
    287      -0.1579      0.00000
    288      -0.1336      0.00000
    289      -0.0760      0.00000
    290      -0.0090      0.00000
    291       0.0328      0.00000
    292       0.0735      0.00000
    293       0.1411      0.00000
    294       0.2230      0.00000
    295       0.2507      0.00000
    296       0.2907      0.00000
    297       0.3724      0.00000
    298       0.3982      0.00000
    299       0.4402      0.00000
    300       0.5026      0.00000
    301       0.5219      0.00000
    302       0.5896      0.00000
    303       0.6714      0.00000
    304       0.7390      0.00000
    305       0.7552      0.00000
    306       0.8208      0.00000
    307       0.8884      0.00000
    308       0.9059      0.00000
    309       0.9703      0.00000
    310       0.9917      0.00000
    311       1.0380      0.00000
    312       1.0830      0.00000
    313       1.1198      0.00000
    314       1.1353      0.00000
    315       1.1875      0.00000
    316       1.2598      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9275      2.00000
      2     -24.7736      2.00000
      3     -24.7476      2.00000
      4     -24.7137      2.00000
      5     -24.3228      2.00000
      6     -24.2171      2.00000
      7     -24.0871      2.00000
      8     -23.9354      2.00000
      9     -23.7718      2.00000
     10     -23.6296      2.00000
     11     -23.4830      2.00000
     12     -23.3319      2.00000
     13     -23.1823      2.00000
     14     -23.0341      2.00000
     15     -22.8847      2.00000
     16     -22.7350      2.00000
     17     -22.5856      2.00000
     18     -22.4362      2.00000
     19     -22.2867      2.00000
     20     -22.1371      2.00000
     21     -21.9877      2.00000
     22     -21.8383      2.00000
     23     -21.6888      2.00000
     24     -21.5394      2.00000
     25     -21.3899      2.00000
     26     -21.2405      2.00000
     27     -21.0910      2.00000
     28     -20.9414      2.00000
     29     -20.7919      2.00000
     30     -20.6424      2.00000
     31     -20.4928      2.00000
     32     -20.3434      2.00000
     33     -20.1943      2.00000
     34     -20.0447      2.00000
     35     -19.8949      2.00000
     36     -19.7471      2.00000
     37     -19.5989      2.00000
     38     -19.4457      2.00000
     39     -19.2976      2.00000
     40     -19.1603      2.00000
     41     -19.0026      2.00000
     42     -18.8257      2.00000
     43     -18.7248      2.00000
     44     -18.6243      2.00000
     45     -18.3022      2.00000
     46     -18.2878      2.00000
     47     -18.2620      2.00000
     48     -18.1563      2.00000
     49     -16.6244      2.00000
     50     -16.4780      2.00000
     51     -16.4558      2.00000
     52     -16.3941      2.00000
     53     -15.8807      2.00000
     54     -15.8200      2.00000
     55     -15.6882      2.00000
     56     -15.5501      2.00000
     57     -15.3475      2.00000
     58     -15.2165      2.00000
     59     -15.0725      2.00000
     60     -14.9224      2.00000
     61     -14.7680      2.00000
     62     -14.6216      2.00000
     63     -14.4728      2.00000
     64     -14.3229      2.00000
     65     -14.1733      2.00000
     66     -14.0242      2.00000
     67     -13.8747      2.00000
     68     -13.7251      2.00000
     69     -13.5757      2.00000
     70     -13.4263      2.00000
     71     -13.2768      2.00000
     72     -13.1274      2.00000
     73     -12.9779      2.00000
     74     -12.8285      2.00000
     75     -12.6790      2.00000
     76     -12.5295      2.00000
     77     -12.3800      2.00000
     78     -12.2305      2.00000
     79     -12.0809      2.00000
     80     -11.9315      2.00000
     81     -11.7823      2.00000
     82     -11.6325      2.00000
     83     -11.4829      2.00000
     84     -11.4800      2.00000
     85     -11.4432      2.00000
     86     -11.3765      2.00000
     87     -11.3432      2.00000
     88     -11.3351      2.00000
     89     -11.2612      2.00000
     90     -11.2010      2.00000
     91     -11.1861      2.00000
     92     -11.0783      2.00000
     93     -11.0329      2.00000
     94     -10.9976      2.00000
     95     -10.8863      2.00000
     96     -10.8128      2.00000
     97     -10.7758      2.00000
     98     -10.7477      2.00000
     99     -10.7226      2.00000
    100     -10.6886      2.00000
    101     -10.6519      2.00000
    102     -10.6077      2.00000
    103     -10.5842      2.00000
    104     -10.5519      2.00000
    105     -10.5143      2.00000
    106     -10.4827      2.00000
    107     -10.4130      2.00000
    108     -10.4057      2.00000
    109     -10.3154      2.00000
    110     -10.3040      2.00000
    111     -10.3021      2.00000
    112     -10.2061      2.00000
    113     -10.1896      2.00000
    114     -10.1446      2.00000
    115     -10.1074      2.00000
    116     -10.0641      2.00000
    117      -9.9936      2.00000
    118      -9.9617      2.00000
    119      -9.9184      2.00000
    120      -9.8592      2.00000
    121      -9.8503      2.00000
    122      -9.8211      2.00000
    123      -9.7693      2.00000
    124      -9.6936      2.00000
    125      -9.6857      2.00000
    126      -9.6661      2.00000
    127      -9.6577      2.00000
    128      -9.6156      2.00000
    129      -9.5872      2.00000
    130      -9.5433      2.00000
    131      -9.5134      2.00000
    132      -9.4676      2.00000
    133      -9.3954      2.00000
    134      -9.3663      2.00000
    135      -9.3190      2.00000
    136      -9.2466      2.00000
    137      -9.2179      2.00000
    138      -9.1693      2.00000
    139      -9.0966      2.00000
    140      -9.0678      2.00000
    141      -9.0197      2.00000
    142      -8.9474      2.00000
    143      -8.9184      2.00000
    144      -8.8706      2.00000
    145      -8.7983      2.00000
    146      -8.7694      2.00000
    147      -8.7212      2.00000
    148      -8.6488      2.00000
    149      -8.6200      2.00000
    150      -8.5717      2.00000
    151      -8.4993      2.00000
    152      -8.4705      2.00000
    153      -8.4222      2.00000
    154      -8.3499      2.00000
    155      -8.3211      2.00000
    156      -8.2728      2.00000
    157      -8.2005      2.00000
    158      -8.1716      2.00000
    159      -8.1233      2.00000
    160      -8.0510      2.00000
    161      -8.0221      2.00000
    162      -7.9738      2.00000
    163      -7.9016      2.00000
    164      -7.8727      2.00000
    165      -7.8244      2.00000
    166      -7.7521      2.00000
    167      -7.7232      2.00000
    168      -7.6749      2.00000
    169      -7.6026      2.00000
    170      -7.5738      2.00000
    171      -7.5254      2.00000
    172      -7.4532      2.00000
    173      -7.4243      2.00000
    174      -7.3760      2.00000
    175      -7.3037      2.00000
    176      -7.2748      2.00000
    177      -7.2266      2.00000
    178      -7.1542      2.00000
    179      -7.1254      2.00000
    180      -7.0770      2.00000
    181      -7.0048      2.00000
    182      -6.9759      2.00000
    183      -6.9275      2.00000
    184      -6.8554      2.00000
    185      -6.8265      2.00000
    186      -6.7786      2.00000
    187      -6.7058      2.00000
    188      -6.6770      2.00000
    189      -6.6291      2.00000
    190      -6.5562      2.00000
    191      -6.5274      2.00000
    192      -6.4784      2.00000
    193      -6.4073      2.00000
    194      -6.3782      2.00000
    195      -6.3299      2.00000
    196      -6.2582      2.00000
    197      -6.2292      2.00000
    198      -6.1838      2.00000
    199      -6.1074      2.00000
    200      -6.0788      2.00000
    201      -6.0290      2.00000
    202      -5.9585      2.00000
    203      -5.9293      2.00000
    204      -5.8717      2.00000
    205      -5.8114      2.00000
    206      -5.7812      2.00000
    207      -5.7305      2.00000
    208      -5.6605      2.00000
    209      -5.6321      2.00000
    210      -5.5924      2.00000
    211      -5.5061      2.00000
    212      -5.4791      2.00000
    213      -5.3933      2.00000
    214      -5.3623      2.00000
    215      -5.3292      2.00000
    216      -5.2086      2.00000
    217      -5.2071      2.00000
    218      -5.1722      2.00000
    219      -5.0957      2.00000
    220      -5.0343      2.00000
    221      -5.0142      2.00000
    222      -4.9657      2.00000
    223      -4.9000      2.00000
    224      -4.8718      2.00000
    225      -4.7310      2.00000
    226      -4.7130      2.00000
    227      -4.5502      2.00000
    228      -4.5194      2.00000
    229      -4.5008      2.00000
    230      -4.3908      2.00000
    231      -4.3282      2.00000
    232      -4.2794      2.00000
    233      -4.1899      2.00000
    234      -4.0058      2.00000
    235      -3.9185      2.00000
    236      -3.8579      2.00000
    237      -3.8315      2.00000
    238      -3.8250      2.00000
    239      -3.7668      2.00000
    240      -3.7552      1.99996
    241      -3.6988      1.10935
    242      -3.5598      0.00000
    243      -3.3169      0.00000
    244      -3.1969      0.00000
    245      -3.0472      0.00000
    246      -2.9480      0.00000
    247      -2.8250      0.00000
    248      -2.7297      0.00000
    249      -2.6119      0.00000
    250      -2.5211      0.00000
    251      -2.3957      0.00000
    252      -2.3010      0.00000
    253      -2.2233      0.00000
    254      -2.1183      0.00000
    255      -2.0273      0.00000
    256      -1.9559      0.00000
    257      -1.8810      0.00000
    258      -1.7912      0.00000
    259      -1.7126      0.00000
    260      -1.6796      0.00000
    261      -1.6265      0.00000
    262      -1.5312      0.00000
    263      -1.4987      0.00000
    264      -1.4710      0.00000
    265      -1.3515      0.00000
    266      -1.3140      0.00000
    267      -1.2083      0.00000
    268      -1.1643      0.00000
    269      -1.0570      0.00000
    270      -1.0228      0.00000
    271      -1.0119      0.00000
    272      -0.9001      0.00000
    273      -0.8629      0.00000
    274      -0.8069      0.00000
    275      -0.7488      0.00000
    276      -0.7101      0.00000
    277      -0.5998      0.00000
    278      -0.5611      0.00000
    279      -0.4699      0.00000
    280      -0.4495      0.00000
    281      -0.4117      0.00000
    282      -0.2998      0.00000
    283      -0.2626      0.00000
    284      -0.2576      0.00000
    285      -0.1509      0.00000
    286      -0.1473      0.00000
    287      -0.1120      0.00000
    288      -0.0010      0.00000
    289       0.0371      0.00000
    290       0.0484      0.00000
    291       0.1486      0.00000
    292       0.1761      0.00000
    293       0.1873      0.00000
    294       0.2981      0.00000
    295       0.3138      0.00000
    296       0.3364      0.00000
    297       0.4476      0.00000
    298       0.4855      0.00000
    299       0.4925      0.00000
    300       0.5741      0.00000
    301       0.5972      0.00000
    302       0.6353      0.00000
    303       0.7452      0.00000
    304       0.7488      0.00000
    305       0.7848      0.00000
    306       0.8354      0.00000
    307       0.8961      0.00000
    308       0.9343      0.00000
    309       1.0456      0.00000
    310       1.0838      0.00000
    311       1.1008      0.00000
    312       1.1950      0.00000
    313       1.2332      0.00000
    314       1.2490      0.00000
    315       1.3509      0.00000
    316       1.3810      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
 10.465  13.923   0.002  -0.002   0.000  -0.008   0.012   0.000
 13.923  18.522   0.002  -0.003   0.000  -0.010   0.016   0.000
  0.002   0.002  -4.550   0.012   0.000   8.897  -0.019  -0.000
 -0.002  -0.003   0.012  -4.573   0.000  -0.019   8.933  -0.000
  0.000   0.000   0.000   0.000  -4.545  -0.000  -0.000   8.890
 -0.008  -0.010   8.897  -0.019  -0.000 -19.546   0.028   0.000
  0.012   0.016  -0.019   8.933  -0.000   0.028 -19.601   0.000
  0.000   0.000  -0.000  -0.000   8.890   0.000   0.000 -19.536
 total augmentation occupancy for first ion, spin component:           1
  8.611  -3.870   0.499  -1.079   0.000   0.091  -0.202   0.000
 -3.870   1.860  -0.316   0.664   0.000  -0.055   0.122   0.000
  0.499  -0.316   1.405  -0.416   0.000   0.101  -0.064   0.000
 -1.079   0.664  -0.416   2.128   0.000  -0.065   0.218   0.000
  0.000   0.000   0.000   0.000   1.209   0.000   0.000   0.073
  0.091  -0.055   0.101  -0.065   0.000   0.009  -0.009   0.000
 -0.202   0.122  -0.064   0.218   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time     11.4857: real time     11.5532
    FORLOC:  cpu time      1.0476: real time      1.0532
    FORNL :  cpu time    134.1244: real time    135.2166
    STRESS:  cpu time    708.5438: real time    714.2334
    FORCOR:  cpu time      2.2686: real time      2.2809
    FORHAR:  cpu time      1.4181: real time      1.4245
    MIXING:  cpu time      0.2106: real time      0.2117
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         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)   -9.51254

 E6    (eV) :    -7.1164
 E8    (eV) :    -2.3962
 % E8        : 25.19
    FORVDW:  cpu time      2.0879: real time      2.0978

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.86832   276.86832   276.86832
  Ewald  815290.93505817835.03140************     0.00000 -5344.96424     0.00000
  Hartree823813.06997824519.34895************     0.00000 -1524.74631    -0.00000
  E(xc)   -1879.13361 -1866.48067 -1820.08275    -0.00000   -25.93839    -0.00000
  Local  ************************************     0.00000  6253.84680     0.00000
  n-local  -666.28239  -709.14093  -881.93884     0.20311    96.09675     0.05989
  augment    27.73292    27.44161    25.92952    -0.00000     0.84421     0.00000
  Kinetic  8398.60291  8155.50835  7185.24092    -0.85473   540.95701    -0.31132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -12.17526   -11.65251   -10.36503    -0.00000    -0.45749    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00694     1.64033     9.53200     0.00000    -4.36165     0.00000
  in kB      -0.43544     0.70935     4.12202     0.00000    -1.88615     0.00000
  external pressure =        1.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3704.97
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-39.500628075 88.496937155     0.000000000  0.000000000  0.011299826

  length of vectors
     4.018630062 10.417847981 96.912370233     0.248841019  0.105117000  0.011299826


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.401E-14 0.374E+02 -.194E+04   -.701E-14 -.401E+02 0.194E+04   0.367E-18 0.225E+01 -.359E+01   -.778E-13 0.494E-03 0.569E-02
   -.106E-13 0.546E+02 0.103E+04   -.137E-13 -.571E+02 -.102E+04   0.732E-20 0.262E+01 -.582E+01   -.787E-13 -.591E-03 0.110E-01
   0.529E-13 0.547E+02 0.785E+03   -.654E-14 -.571E+02 -.779E+03   -.355E-20 0.262E+01 -.582E+01   -.179E-12 -.302E-03 0.738E-02
   0.421E-14 0.547E+02 0.866E+03   -.108E-13 -.571E+02 -.860E+03   0.341E-21 0.262E+01 -.582E+01   -.440E-13 -.260E-03 0.858E-02
   0.478E-13 0.546E+02 0.621E+03   -.925E-14 -.571E+02 -.615E+03   0.942E-21 0.262E+01 -.582E+01   -.247E-13 -.135E-03 0.529E-02
   0.351E-13 0.492E+02 -.168E+04   -.108E-13 -.517E+02 0.168E+04   -.217E-19 0.261E+01 -.578E+01   -.231E-13 -.139E-03 0.134E-01
   0.110E-13 0.546E+02 0.703E+03   -.111E-13 -.571E+02 -.697E+03   -.250E-20 0.262E+01 -.582E+01   -.365E-13 -.229E-03 0.621E-02
   0.402E-13 0.546E+02 0.457E+03   -.136E-13 -.571E+02 -.451E+03   -.135E-19 0.262E+01 -.582E+01   -.250E-13 -.581E-04 0.372E-02
   0.474E-13 0.546E+02 -.118E+04   -.932E-14 -.571E+02 0.119E+04   -.526E-20 0.262E+01 -.582E+01   0.919E-13 0.522E-04 0.855E-02
   -.194E-15 0.546E+02 0.539E+03   -.781E-14 -.571E+02 -.533E+03   0.986E-20 0.262E+01 -.582E+01   -.103E-12 -.964E-04 0.453E-02
   0.319E-13 0.546E+02 0.293E+03   -.844E-14 -.571E+02 -.287E+03   -.654E-20 0.262E+01 -.582E+01   -.101E-12 0.269E-03 0.200E-02
   0.423E-14 0.546E+02 0.375E+03   -.147E-13 -.571E+02 -.369E+03   0.875E-20 0.262E+01 -.582E+01   -.197E-12 0.209E-03 0.261E-02
   0.434E-13 0.546E+02 0.129E+03   -.139E-13 -.571E+02 -.123E+03   -.533E-20 0.262E+01 -.582E+01   -.728E-13 0.202E-03 0.203E-02
   0.336E-13 0.559E+02 -.151E+04   -.994E-14 -.584E+02 0.152E+04   0.998E-21 0.259E+01 -.575E+01   -.221E-12 0.133E-03 0.136E-01
   -.559E-14 0.546E+02 -.937E+03   -.960E-14 -.571E+02 0.943E+03   0.568E-20 0.262E+01 -.582E+01   0.140E-12 -.194E-04 0.479E-02
   -.279E-14 0.549E+02 -.127E+04   -.844E-14 -.574E+02 0.127E+04   -.166E-20 0.262E+01 -.581E+01   0.900E-14 0.762E-04 0.101E-01
   0.368E-13 0.546E+02 -.354E+02   -.992E-14 -.571E+02 0.413E+02   0.675E-20 0.262E+01 -.582E+01   0.909E-13 0.609E-04 0.273E-02
   0.371E-14 0.546E+02 0.466E+02   -.900E-14 -.571E+02 -.407E+02   0.119E-19 0.262E+01 -.582E+01   -.400E-13 0.121E-03 0.239E-02
   0.363E-13 0.546E+02 -.199E+03   -.973E-14 -.571E+02 0.205E+03   -.120E-19 0.262E+01 -.582E+01   0.656E-14 0.491E-05 0.316E-02
   -.110E-14 0.546E+02 -.117E+03   -.118E-13 -.571E+02 0.123E+03   0.691E-20 0.262E+01 -.582E+01   0.229E-13 0.586E-04 0.296E-02
   0.366E-13 0.546E+02 -.363E+03   -.912E-14 -.571E+02 0.369E+03   -.728E-20 0.262E+01 -.582E+01   -.943E-14 0.263E-05 0.306E-02
   0.582E-13 0.545E+02 -.135E+04   -.145E-13 -.570E+02 0.135E+04   0.107E-19 0.262E+01 -.582E+01   -.193E-12 0.176E-04 0.115E-01
   0.239E-14 0.545E+02 -.110E+04   -.128E-13 -.570E+02 0.111E+04   -.114E-19 0.262E+01 -.582E+01   -.182E-12 0.903E-05 0.715E-02
   -.341E-14 0.546E+02 -.281E+03   -.110E-13 -.571E+02 0.287E+03   -.743E-20 0.262E+01 -.582E+01   -.173E-12 -.921E-05 0.318E-02
   0.476E-13 0.546E+02 -.527E+03   -.101E-13 -.571E+02 0.533E+03   -.400E-20 0.262E+01 -.582E+01   -.392E-13 0.126E-04 0.278E-02
   0.587E-13 0.546E+02 -.855E+03   -.989E-14 -.571E+02 0.861E+03   -.437E-20 0.262E+01 -.582E+01   0.288E-13 -.983E-05 0.389E-02
   -.110E-13 0.546E+02 -.609E+03   -.868E-14 -.571E+02 0.615E+03   -.295E-20 0.262E+01 -.582E+01   0.112E-13 0.225E-04 0.275E-02
   -.113E-14 0.546E+02 -.445E+03   -.160E-13 -.571E+02 0.451E+03   -.130E-20 0.262E+01 -.582E+01   0.261E-14 -.525E-05 0.293E-02
   0.446E-13 0.546E+02 -.691E+03   -.137E-13 -.571E+02 0.697E+03   -.123E-19 0.262E+01 -.582E+01   0.866E-13 -.125E-04 0.292E-02
   0.115E-13 0.546E+02 0.211E+03   -.161E-13 -.571E+02 -.205E+03   -.854E-20 0.262E+01 -.582E+01   -.116E-12 0.181E-03 0.194E-02
   0.282E-14 0.546E+02 -.773E+03   -.156E-13 -.571E+02 0.779E+03   -.576E-20 0.262E+01 -.582E+01   -.898E-13 -.232E-04 0.327E-02
   0.303E-14 0.538E+02 -.143E+04   -.119E-13 -.563E+02 0.143E+04   -.130E-19 0.263E+01 -.584E+01   -.135E-12 -.921E-04 0.127E-01
   0.197E-13 0.560E+02 0.143E+04   -.772E-14 -.585E+02 -.143E+04   0.174E-19 0.265E+01 -.586E+01   -.233E-13 0.727E-03 0.846E-02
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 -----------------------------------------------------------------------------------------------
   0.278E-11 0.516E+03 -.113E+04   0.474E-13 -.327E-12 0.123E-10   0.126E-17 -.497E+03 0.114E+04   -.327E-11 -.306E-02 0.766E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -29.69568     66.53000         0.000000     -0.654606      1.120650
      0.00000    -14.11917     31.63250        -0.000000     -0.008068      0.067443
      2.00932    -12.81275     34.54063        -0.000000     -0.008459      0.068414
      0.00000     -9.77561     33.57125         0.000000     -0.008497      0.068696
      2.00932     -8.46919     36.47938         0.000000     -0.008837      0.069352
      2.00932    -20.58425     63.62188         0.000000     -0.020716      0.085836
      0.00000    -15.84990     35.51000         0.000000     -0.008780      0.069187
      2.00932    -14.54348     38.41813         0.000000     -0.008821      0.069248
      2.00932    -23.19709     57.80563        -0.000000     -0.008715      0.069448
      0.00000    -11.50633     37.44875         0.000000     -0.008774      0.069179
      2.00932    -10.19991     40.35688         0.000000     -0.008844      0.069390
      0.00000    -17.58062     39.38750         0.000000     -0.008878      0.069412
      2.00932    -16.27420     42.29563         0.000000     -0.008760      0.069251
      2.00932    -24.92782     61.68313         0.000000     -0.013245      0.084017
      0.00000    -24.50351     54.89750        -0.000000     -0.008697      0.068988
      0.00000    -26.23424     58.77500         0.000000     -0.009148      0.069469
      2.00932    -11.93064     44.23438         0.000000     -0.008697      0.069144
      0.00000    -19.31134     43.26500        -0.000000     -0.008724      0.069192
      2.00932    -18.00492     46.17313        -0.000000     -0.008684      0.069122
      0.00000    -14.96778     45.20375        -0.000000     -0.008692      0.069137
      2.00932    -13.66136     48.11188        -0.000000     -0.008700      0.069163
      2.00932    -18.85353     59.74438        -0.000000     -0.008611      0.068309
      0.00000    -20.15995     56.83625         0.000000     -0.008434      0.068293
      0.00000    -21.04207     47.14250        -0.000000     -0.008686      0.069133
      2.00932    -19.73565     50.05063         0.000000     -0.008710      0.069180
      2.00932    -21.46637     53.92813         0.000000     -0.008668      0.068981
      0.00000    -22.77279     51.02000         0.000000     -0.008715      0.069182
      0.00000    -16.69850     49.08125         0.000000     -0.008696      0.069152
      2.00932    -15.39208     51.98938        -0.000000     -0.008706      0.069101
      0.00000    -13.23706     41.32625         0.000000     -0.008788      0.069287
      0.00000    -18.42923     52.95875        -0.000000     -0.008675      0.068980
      0.00000    -21.89067     60.71375         0.000000     -0.007191      0.066449
      2.00932     -9.35131     26.78563        -0.000000     -0.033455      0.114338
      2.00932     -5.00775     28.72438        -0.000000     -0.016131      0.080384
      2.00932     -3.27702     24.84688         0.000000     -0.424500      1.083095
      0.00000    -25.35212     68.46875        -0.000000     -1.034406      2.315718
      0.00000    -12.38845     27.75500         0.000000     -0.021727      0.078723
      0.00000    -23.62140     64.59125        -0.000000     -0.035868      0.129935
      2.00932    -11.08203     30.66313         0.000000     -0.007094      0.065176
      2.00932    -17.12281     55.86688         0.000000     -0.008674      0.068721
      0.00000     -6.31417     25.81625        -0.000000     -0.250145      0.535125
      2.00932     -6.73847     32.60188        -0.000000     -0.008995      0.070042
      2.00932     -7.62058     22.90813         0.000000     -0.897888      1.944266
      2.00932    -26.65854     65.56063         0.000000     -0.097559      0.347692
      0.00000    -27.96496     62.65250        -0.000000     -0.031756      0.103824
      0.00000     -8.04489     29.69375        -0.000000     -0.009989      0.074612
      0.00000    -10.65773     23.87750         0.000000     -0.541532      1.283217
      2.00932    -22.31498     67.49938        -0.000000     -0.711415      0.980986
      0.00000    -20.60521     57.83381         0.000000     -0.053596     -0.179482
      0.00000    -23.21805     52.01756        -0.000000     -0.052849     -0.181267
      0.00000    -19.75660     44.26256         0.000000     -0.052862     -0.181295
      2.00932    -18.45018     47.17069        -0.000000     -0.052874     -0.181251
      2.00932    -19.29879     60.74194         0.000000     -0.054653     -0.179348
      2.00932    -21.91163     54.92569         0.000000     -0.052898     -0.181007
      0.00000     -8.49015     30.69131         0.000000     -0.051970     -0.179755
      0.00000    -15.41304     46.20131         0.000000     -0.052870     -0.181265
      2.00932    -14.10662     49.10944         0.000000     -0.052867     -0.181260
      2.00932    -12.37590     45.23194        -0.000000     -0.052868     -0.181275
      0.00000    -24.06666     65.58881         0.000000     -0.077391     -0.103141
      0.00000    -21.48733     48.14006         0.000000     -0.052872     -0.181248
      2.00932    -20.18091     51.04819         0.000000     -0.052879     -0.181228
      2.00932    -22.76024     68.49694         0.000000      0.153558     -0.488906
      2.00932     -8.06585     23.90569         0.000000     -0.038571     -0.152590
      0.00000    -30.14094     67.52756         0.000000      0.176852     -0.507499
      0.00000    -17.14376     50.07881         0.000000     -0.052876     -0.181245
      2.00932    -15.83735     52.98694         0.000000     -0.052874     -0.181250
      2.00932     -3.72228     25.84444         0.000000     -0.116962     -0.232507
      0.00000    -25.79738     69.46631         0.000000      0.130820     -0.613090
      2.00932    -16.71946     43.29319         0.000000     -0.052859     -0.181316
      0.00000    -11.10299     24.87506         0.000000     -0.136165     -0.193463
      2.00932     -7.18373     33.59944        -0.000000     -0.052683     -0.181176
      2.00932    -11.52729     31.66069         0.000000     -0.053881     -0.178829
      0.00000    -14.56443     32.63006         0.000000     -0.053394     -0.181246
      2.00932    -13.25802     35.53819         0.000000     -0.053116     -0.180815
      2.00932    -21.02951     64.61944        -0.000000     -0.045623     -0.190151
      0.00000    -22.33593     61.71131        -0.000000     -0.056909     -0.169856
      0.00000    -12.83371     28.75256         0.000000     -0.056329     -0.176276
      0.00000    -10.22087     34.56881        -0.000000     -0.052978     -0.180475
      2.00932     -8.91445     37.47694        -0.000000     -0.052908     -0.181059
      2.00932    -23.64235     58.80319        -0.000000     -0.051866     -0.182242
      0.00000    -28.41022     63.65006         0.000000     -0.054909     -0.186224
      0.00000    -13.68232     42.32381         0.000000     -0.052864     -0.181307
      2.00932    -27.10380     66.55819         0.000000      0.059183     -0.370794
      2.00932    -14.98874     39.41569         0.000000     -0.052937     -0.181184
      2.00932     -5.45301     29.72194         0.000000     -0.050973     -0.185407
      2.00932    -17.56807     56.86444         0.000000     -0.053150     -0.180844
      0.00000     -6.75943     26.81381         0.000000     -0.030427     -0.175074
      0.00000    -11.95160     38.44631         0.000000     -0.052952     -0.181065
      2.00932    -10.64518     41.35444         0.000000     -0.052862     -0.181296
      2.00932    -25.37308     62.68069         0.000000     -0.033067     -0.217709
      0.00000    -26.67950     59.77256        -0.000000     -0.052738     -0.182249
      0.00000    -18.02588     40.38506        -0.000000     -0.052877     -0.181275
      0.00000    -18.87449     53.95631         0.000000     -0.052980     -0.181014
      2.00932     -9.79657     27.78319         0.000000     -0.054082     -0.166357
      0.00000    -16.29516     36.50756         0.000000     -0.052948     -0.181132
      0.00000    -24.94877     55.89506         0.000000     -0.052760     -0.181352
      0.00000    -27.49218     61.59330        -0.000000      0.078023      0.086601
      2.00932    -22.72432     56.74643         0.000000      0.061228      0.112098
      0.00000    -21.41790     59.65455        -0.000000      0.062511      0.108747
      2.00932    -18.38076     58.68518        -0.000000      0.062123      0.111488
      2.00932    -24.45504     60.62393         0.000000      0.057348      0.114838
      0.00000    -23.14862     63.53205         0.000000      0.093473      0.035551
      2.00932    -20.11148     62.56268        -0.000000      0.069065      0.100875
      0.00000    -29.22291     65.47080         0.000000      0.514525     -0.572647
      2.00932    -26.18576     64.50143         0.000000      0.012437      0.145761
      0.00000    -25.76146     57.71580        -0.000000      0.061560      0.112175
      2.00932    -16.65003     54.80768         0.000000      0.061610      0.112168
      2.00932    -11.45786     43.17518        -0.000000      0.061504      0.112437
      2.00932    -20.99360     52.86893         0.000000      0.061568      0.112099
      2.00932    -12.33998     33.48143         0.000000      0.062179      0.111439
      0.00000    -15.37712     34.45080         0.000000      0.061937      0.111920
      2.00932     -6.26569     31.54268         0.000000      0.060826      0.113369
      0.00000     -9.30284     32.51205        -0.000000      0.060991      0.111541
      2.00932    -10.60926     29.60393        -0.000000      0.062233      0.108888
      0.00000    -13.64640     30.57330        -0.000000      0.064269      0.112376
      0.00000    -11.03356     36.38955         0.000000      0.061788      0.111714
      2.00932     -4.53497     27.66518         0.000000      0.068240      0.120511
      2.00932     -8.87853     25.72643        -0.000000      0.074296      0.044770
      0.00000    -11.91568     26.69580         0.000000      0.085031      0.092550
      2.00932     -2.80425     23.78767        -0.000000      0.612863     -0.949293
      0.00000     -5.84139     24.75705         0.000000      0.269562     -0.436709
      2.00932     -7.14781     21.84892         0.000000      0.921982     -1.856535
      0.00000    -10.18495     22.81830         0.000000      0.712094     -1.173190
      0.00000     -7.57211     28.63455        -0.000000      0.054392      0.114415
      2.00932     -7.99642     35.42018        -0.000000      0.061622      0.111780
      0.00000    -17.10785     38.32830        -0.000000      0.061714      0.112015
      2.00932    -14.07070     37.35893         0.000000      0.061845      0.111883
      0.00000    -24.03074     53.83830         0.000000      0.061505      0.112201
      2.00932    -14.91931     50.93018        -0.000000      0.061599      0.112115
      0.00000    -17.95645     51.89955         0.000000      0.061622      0.112084
      2.00932    -19.26287     48.99143        -0.000000      0.061594      0.112092
      0.00000    -22.30001     49.96080        -0.000000      0.061596      0.112083
      2.00932    -13.18859     47.05268        -0.000000      0.061554      0.112189
      0.00000    -16.22573     48.02205        -0.000000      0.061568      0.112148
      2.00932    -17.53215     45.11393         0.000000      0.061521      0.112318
      0.00000    -20.56929     46.08330        -0.000000      0.061531      0.112260
      0.00000    -24.87934     67.40955         0.000000      0.877323     -1.661828
      0.00000    -14.49501     44.14455        -0.000000      0.061513      0.112377
      2.00932    -15.80143     41.23643         0.000000      0.061550      0.112430
      0.00000    -18.83857     42.20580         0.000000      0.061511      0.112466
      2.00932     -9.72714     39.29768        -0.000000      0.061642      0.112146
      0.00000    -12.76428     40.26705        -0.000000      0.061599      0.112324
      0.00000    -19.68718     55.77705         0.000000      0.061668      0.111878
      2.00932    -21.84220     66.44018        -0.000000      0.520174     -0.431463
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     19.548892      8.722857


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -962.03113951 eV

  energy  without entropy=     -962.01698968  energy(sigma->0) =     -962.02406460
 


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


    POTLOK:  cpu time      1.5599: real time      1.5686


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


 writing wavefunctions
     LOOP+:  cpu time  45781.6358: real time  46153.4461
    4ORBIT:  cpu time      0.0001: real time      0.0171

 total amount of memory used by VASP MPI-rank0  1183124. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     229098. kBytes
   fftplans  :     100358. kBytes
   grid      :     174307. kBytes
   one-center:        110. kBytes
   wavefun   :     649251. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    45969.520
                            User time (sec):    45638.927
                          System time (sec):      330.594
                         Elapsed time (sec):    46345.274
  
                   Maximum memory used (kb):     1969356.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     13693203
                          Major page faults:          456
                 Voluntary context switches:         2091
