 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.24  05:09:03
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.752-  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  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 =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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


 
 old parameters found on file WAVECAR:
  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

 
 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     30.9858: real time     31.1829
 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:
 number of electron     480.0000008 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      0.0052: real time      0.0053


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




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


    POTLOK:  cpu time      1.5667: real time      1.5750
    SETDIJ:  cpu time      0.0183: real time      0.0184
     EDDAV:  cpu time    598.6957: real time    603.7240
 BZINTS: Fermi energy:   -3.697869;  480.000000 electrons
         Band energy:-0.550243E+04;  BLOECHL correction:   -0.002401
       DOS:  cpu time      0.0385: real time      0.0386
    CHARGE:  cpu time     11.5164: real time     11.5943
    MIXING:  cpu time      0.0720: real time      0.0724
    --------------------------------------------
      LOOP:  cpu time    611.9076: real time    617.0229

 eigenvalue-minimisations  :  6696
 total energy-change (2. order) :-0.9525112E+03  (-0.7397439E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1252406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833575     -1.867535 electrons x Angstroem
 Tr[quadrupol]     -5766.732303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119107 eV
 added-field ion interaction         53.035817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25772E-01    rms(broyden)= 0.25771E-01
  rms(prec ) = 0.26745E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78503207
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.39096978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49380472
  PAW double counting   =     43273.56948920   -43373.38799392
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.42889208
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51122752 eV

  energy without entropy =     -952.51122752  energy(sigma->0) =     -952.51122752


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




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


    POTLOK:  cpu time      1.6001: real time      1.6102
    SETDIJ:  cpu time      0.0217: real time      0.0218
     EDDAV:  cpu time    731.2064: real time    737.2263
 BZINTS: Fermi energy:   -3.733536;  480.000000 electrons
         Band energy:-0.550267E+04;  BLOECHL correction:   -0.001881
       DOS:  cpu time      0.0590: real time      0.0592
    CHARGE:  cpu time     11.4505: real time     11.5319
    MIXING:  cpu time      0.0686: real time      0.0689
    --------------------------------------------
      LOOP:  cpu time    744.4063: real time    750.5183

 eigenvalue-minimisations  :  8528
 total energy-change (2. order) :-0.3720007E-01  (-0.5192530E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1491421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.827358     -1.853608 electrons x Angstroem
 Tr[quadrupol]     -5766.684026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117338 eV
 added-field ion interaction         52.640321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13799E+00    rms(broyden)= 0.13799E+00
  rms(prec ) = 0.17154E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1189
  0.1189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.39130584
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.77384832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.46847830
  PAW double counting   =     43271.97402598   -43371.79001651
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.66667514
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54842758 eV

  energy without entropy =     -952.54842758  energy(sigma->0) =     -952.54842758


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




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


    POTLOK:  cpu time      1.5778: real time      1.5865
    SETDIJ:  cpu time      0.0311: real time      0.0312
     EDDAV:  cpu time    722.4753: real time    728.3405
 BZINTS: Fermi energy:   -3.695428;  480.000000 electrons
         Band energy:-0.550265E+04;  BLOECHL correction:   -0.005860
       DOS:  cpu time      0.0312: real time      0.0314
    CHARGE:  cpu time     11.4162: real time     11.5007
    MIXING:  cpu time      0.0572: real time      0.0575
    --------------------------------------------
      LOOP:  cpu time    735.5890: real time    741.5477

 eigenvalue-minimisations  :  8380
 total energy-change (2. order) : 0.1702376E-01  (-0.9170607E-03)
 number of electron     480.0000008 magnetization 
 augmentation part       14.0937836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.836045     -1.873070 electrons x Angstroem
 Tr[quadrupol]     -5766.743176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119814 eV
 added-field ion interaction         53.193007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22150E+00    rms(broyden)= 0.22150E+00
  rms(prec ) = 0.28745E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1664
  0.2986  0.0343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.94151525
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.35142512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49561478
  PAW double counting   =     43273.60549873   -43373.42360780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.64730193
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53140382 eV

  energy without entropy =     -952.53140382  energy(sigma->0) =     -952.53140382


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




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


    POTLOK:  cpu time      1.5636: real time      1.5715
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    662.9421: real time    668.6384
 BZINTS: Fermi energy:   -3.699892;  480.000000 electrons
         Band energy:-0.550263E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0212: real time      0.0215
    CHARGE:  cpu time     11.3500: real time     11.4656
    MIXING:  cpu time      0.0500: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time    675.9386: real time    681.7593

 eigenvalue-minimisations  :  7488
 total energy-change (2. order) : 0.1109457E-01  (-0.1020489E-01)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1467884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.831079     -1.861945 electrons x Angstroem
 Tr[quadrupol]     -5766.692891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118395 eV
 added-field ion interaction         52.877069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10913E+00    rms(broyden)= 0.10913E+00
  rms(prec ) = 0.14489E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1753
  0.2896  0.2075  0.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.62699621
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.03102996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.48776363
  PAW double counting   =     43272.93133426   -43372.74906118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.63461448
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52030925 eV

  energy without entropy =     -952.52030925  energy(sigma->0) =     -952.52030925


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




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


    POTLOK:  cpu time      1.5565: real time      1.5665
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time    556.6410: real time    561.1133
 BZINTS: Fermi energy:   -3.696312;  480.000000 electrons
         Band energy:-0.550255E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time     11.3826: real time     11.4575
    MIXING:  cpu time      0.0516: real time      0.0518
    --------------------------------------------
      LOOP:  cpu time    569.6704: real time    574.2280

 eigenvalue-minimisations  :  6052
 total energy-change (2. order) : 0.8463908E-02  (-0.5081241E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1463300 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.832629     -1.865416 electrons x Angstroem
 Tr[quadrupol]     -5766.710353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118837 eV
 added-field ion interaction         52.975634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10904E+00    rms(broyden)= 0.10904E+00
  rms(prec ) = 0.14481E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1896
  0.2702  0.2293  0.2293  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.72511964
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.20837502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49183426
  PAW double counting   =     43273.26493874   -43373.08323680
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.55042844
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51184534 eV

  energy without entropy =     -952.51184534  energy(sigma->0) =     -952.51184534


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




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


    POTLOK:  cpu time      1.5472: real time      1.5552
    SETDIJ:  cpu time      0.0462: real time      0.0463
     EDDAV:  cpu time    543.6733: real time    548.0999
 BZINTS: Fermi energy:   -3.697770;  480.000000 electrons
         Band energy:-0.550257E+04;  BLOECHL correction:   -0.002451
       DOS:  cpu time      0.0338: real time      0.0339
    CHARGE:  cpu time     11.7797: real time     11.8604
    MIXING:  cpu time      0.0640: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time    557.1442: real time    561.6658

 eigenvalue-minimisations  :  5896
 total energy-change (2. order) : 0.7106758E-03  (-0.1157982E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1248899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833480     -1.867323 electrons x Angstroem
 Tr[quadrupol]     -5766.714278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119080 eV
 added-field ion interaction         53.029819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21820E-01    rms(broyden)= 0.21816E-01
  rms(prec ) = 0.24050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2881
  0.7598  0.2331  0.2331  0.0296  0.1849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77906105
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.24422285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49336538
  PAW double counting   =     43273.40513637   -43373.22351458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.56926232
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51113467 eV

  energy without entropy =     -952.51113467  energy(sigma->0) =     -952.51113467


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




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


    POTLOK:  cpu time      1.5428: real time      1.5727
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time    549.5009: real time    554.0266
 BZINTS: Fermi energy:   -3.698608;  480.000000 electrons
         Band energy:-0.550258E+04;  BLOECHL correction:   -0.002480
       DOS:  cpu time      0.0352: real time      0.0355
    CHARGE:  cpu time     11.3783: real time     11.4650
    MIXING:  cpu time      0.0537: real time      0.0540
    --------------------------------------------
      LOOP:  cpu time    562.5300: real time    567.1731

 eigenvalue-minimisations  :  6020
 total energy-change (2. order) : 0.4040122E-04  (-0.2942315E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1352920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833492     -1.867349 electrons x Angstroem
 Tr[quadrupol]     -5766.712982

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119084 eV
 added-field ion interaction         53.030553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41190E-01    rms(broyden)= 0.41190E-01
  rms(prec ) = 0.54673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2408
  0.7598  0.2327  0.2327  0.1848  0.0296  0.0050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77979192
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.23513058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49335538
  PAW double counting   =     43273.39776450   -43373.21610779
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.57906997
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51109427 eV

  energy without entropy =     -952.51109427  energy(sigma->0) =     -952.51109427


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




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


    POTLOK:  cpu time      1.5414: real time      1.5513
    SETDIJ:  cpu time      0.0685: real time      0.0687
     EDDAV:  cpu time    476.9393: real time    480.6528
 BZINTS: Fermi energy:   -3.698577;  480.000000 electrons
         Band energy:-0.550258E+04;  BLOECHL correction:   -0.002525
       DOS:  cpu time      0.0346: real time      0.0347
    CHARGE:  cpu time     11.4142: real time     11.4986
    MIXING:  cpu time      0.0557: real time      0.0560
    --------------------------------------------
      LOOP:  cpu time    490.0538: real time    493.8622

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.9607102E-06  (-0.2145096E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1349032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833520     -1.867412 electrons x Angstroem
 Tr[quadrupol]     -5766.713382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119092 eV
 added-field ion interaction         53.032344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39280E-01    rms(broyden)= 0.39280E-01
  rms(prec ) = 0.52078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2492
  0.7946  0.2249  0.2249  0.1879  0.0296  0.1410  0.1410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78157470
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.24106242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49349752
  PAW double counting   =     43273.40689083   -43373.22524370
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.57505250
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51109331 eV

  energy without entropy =     -952.51109331  energy(sigma->0) =     -952.51109331


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




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


    POTLOK:  cpu time      1.5439: real time      1.5534
    SETDIJ:  cpu time      0.0432: real time      0.0433
     EDDAV:  cpu time    510.7491: real time    514.8792
 BZINTS: Fermi energy:   -3.698461;  480.000000 electrons
         Band energy:-0.550256E+04;  BLOECHL correction:   -0.001589
       DOS:  cpu time      0.0347: real time      0.0348
    CHARGE:  cpu time     11.4287: real time     11.5001
    MIXING:  cpu time      0.0632: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time    523.8627: real time    528.0743

 eigenvalue-minimisations  :  5468
 total energy-change (2. order) : 0.8565906E-03  (-0.8122516E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1225398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833627     -1.867652 electrons x Angstroem
 Tr[quadrupol]     -5766.715629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119122 eV
 added-field ion interaction         53.039159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25902E-01    rms(broyden)= 0.25901E-01
  rms(prec ) = 0.33076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2919
  0.9095  0.3964  0.2448  0.2448  0.1870  0.0296  0.1616  0.1616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78835918
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.25893235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49329656
  PAW double counting   =     43273.40035034   -43373.21867187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.56294086
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51023672 eV

  energy without entropy =     -952.51023672  energy(sigma->0) =     -952.51023672


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




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


    POTLOK:  cpu time      1.5460: real time      1.5544
    SETDIJ:  cpu time      0.0376: real time      0.0377
     EDDAV:  cpu time    521.6438: real time    525.7363
 BZINTS: Fermi energy:   -3.698705;  480.000000 electrons
         Band energy:-0.550261E+04;  BLOECHL correction:   -0.001467
       DOS:  cpu time      0.0346: real time      0.0347
    CHARGE:  cpu time     11.4083: real time     11.4789
    MIXING:  cpu time      0.0568: real time      0.0571
    --------------------------------------------
      LOOP:  cpu time    534.7271: real time    538.8991

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) :-0.9458545E-04  (-0.1458927E-04)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1368329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833352     -1.867036 electrons x Angstroem
 Tr[quadrupol]     -5766.708710

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119044 eV
 added-field ion interaction         53.021661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48846E-01    rms(broyden)= 0.48846E-01
  rms(prec ) = 0.65069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2811
  0.7516  0.3636  0.3636  0.2777  0.2777  0.0296  0.1759  0.1452  0.1452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77093973
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.19807607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49246183
  PAW double counting   =     43273.33455537   -43373.15270770
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.60580673
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51033130 eV

  energy without entropy =     -952.51033130  energy(sigma->0) =     -952.51033130


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




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


    POTLOK:  cpu time      1.5401: real time      1.5477
    SETDIJ:  cpu time      0.0593: real time      0.0594
     EDDAV:  cpu time    455.0862: real time    458.5951
 BZINTS: Fermi energy:   -3.698888;  480.000000 electrons
         Band energy:-0.550260E+04;  BLOECHL correction:   -0.002406
       DOS:  cpu time      0.0345: real time      0.0346
    CHARGE:  cpu time     11.4206: real time     11.4928
    MIXING:  cpu time      0.0758: real time      0.0761
    --------------------------------------------
      LOOP:  cpu time    468.2166: real time    471.8058

 eigenvalue-minimisations  :  4692
 total energy-change (2. order) :-0.7223360E-03  (-0.1765253E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1235503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833621     -1.867638 electrons x Angstroem
 Tr[quadrupol]     -5766.711061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119120 eV
 added-field ion interaction         53.038754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22380E-01    rms(broyden)= 0.22379E-01
  rms(prec ) = 0.28121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3549
  0.8736  0.8736  0.5843  0.2617  0.2617  0.0296  0.1925  0.1847  0.1437  0.1437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78795610
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.21884740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49256733
  PAW double counting   =     43273.35697398   -43373.17505643
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.60294950
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51105364 eV

  energy without entropy =     -952.51105364  energy(sigma->0) =     -952.51105364


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




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


    POTLOK:  cpu time      1.5475: real time      1.5552
    SETDIJ:  cpu time      0.0385: real time      0.0387
     EDDAV:  cpu time    448.9269: real time    452.7810
 BZINTS: Fermi energy:   -3.698911;  480.000000 electrons
         Band energy:-0.550263E+04;  BLOECHL correction:   -0.001592
       DOS:  cpu time      0.0345: real time      0.0346
    CHARGE:  cpu time     11.3969: real time     11.4752
    MIXING:  cpu time      0.0649: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time    462.0093: real time    465.9498

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) : 0.7624883E-03  (-0.1213100E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1219291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833657     -1.867719 electrons x Angstroem
 Tr[quadrupol]     -5766.706867

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119131 eV
 added-field ion interaction         53.041054 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29037E-01    rms(broyden)= 0.29037E-01
  rms(prec ) = 0.37898E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4303
  1.1345  1.1345  0.6152  0.6152  0.2586  0.2586  0.0296  0.2196  0.1807  0.1434
  0.1434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.79024579
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.19469064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49261038
  PAW double counting   =     43273.35177527   -43373.16978602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.62874821
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51029115 eV

  energy without entropy =     -952.51029115  energy(sigma->0) =     -952.51029115


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




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


    POTLOK:  cpu time      1.5639: real time      1.5718
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    475.4444: real time    479.1678
 BZINTS: Fermi energy:   -3.699183;  480.000000 electrons
         Band energy:-0.550265E+04;  BLOECHL correction:   -0.001592
       DOS:  cpu time      0.0331: real time      0.0332
    CHARGE:  cpu time     11.3948: real time     11.5009
    MIXING:  cpu time      0.0625: real time      0.0630
    --------------------------------------------
      LOOP:  cpu time    488.5132: real time    492.3511

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) : 0.1198158E-04  (-0.6677961E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1219685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833650     -1.867703 electrons x Angstroem
 Tr[quadrupol]     -5766.702521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119129 eV
 added-field ion interaction         53.040593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28780E-01    rms(broyden)= 0.28780E-01
  rms(prec ) = 0.37680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5218
  1.4770  1.4770  1.0081  0.5327  0.5327  0.2593  0.2593  0.0296  0.2177  0.1812
  0.1434  0.1434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78978672
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.16988284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49249798
  PAW double counting   =     43273.34924418   -43373.16715836
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.65306912
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51027917 eV

  energy without entropy =     -952.51027917  energy(sigma->0) =     -952.51027917


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




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


    POTLOK:  cpu time      1.5610: real time      1.5710
    SETDIJ:  cpu time      0.0229: real time      0.0230
     EDDAV:  cpu time    480.1536: real time    484.2557
 BZINTS: Fermi energy:   -3.699383;  480.000000 electrons
         Band energy:-0.550269E+04;  BLOECHL correction:   -0.001616
       DOS:  cpu time      0.0339: real time      0.0341
    CHARGE:  cpu time     11.4167: real time     11.5064
    MIXING:  cpu time      0.0733: real time      0.0737
    --------------------------------------------
      LOOP:  cpu time    493.2614: real time    497.4639

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) :-0.1756696E-03  (-0.2996149E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1210564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833751     -1.867930 electrons x Angstroem
 Tr[quadrupol]     -5766.696755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119158 eV
 added-field ion interaction         53.047046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33369E-01    rms(broyden)= 0.33369E-01
  rms(prec ) = 0.44188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5898
  2.0337  2.0337  0.9839  0.5352  0.5352  0.2593  0.2593  0.0296  0.1434  0.1434
  0.3143  0.1814  0.2155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.79621086
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.13910427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49245252
  PAW double counting   =     43273.37983966   -43373.19764065
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.69051523
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51045484 eV

  energy without entropy =     -952.51045484  energy(sigma->0) =     -952.51045484


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




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


    POTLOK:  cpu time      1.5682: real time      1.5756
    SETDIJ:  cpu time      0.0268: real time      0.0271
     EDDAV:  cpu time    481.6416: real time    485.6249
 BZINTS: Fermi energy:   -3.699759;  480.000000 electrons
         Band energy:-0.550273E+04;  BLOECHL correction:   -0.002475
       DOS:  cpu time      0.0495: real time      0.0497
    CHARGE:  cpu time     11.4108: real time     11.4850
    MIXING:  cpu time      0.0687: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    494.7657: real time    498.8313

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) :-0.6272398E-03  (-0.1007777E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1239322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833578     -1.867543 electrons x Angstroem
 Tr[quadrupol]     -5766.687377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119108 eV
 added-field ion interaction         53.036052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19363E-01    rms(broyden)= 0.19363E-01
  rms(prec ) = 0.24900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5641
  2.1290  1.2795  1.2795  0.5661  0.5661  0.4239  0.4239  0.2591  0.2591  0.0296
  0.1434  0.1434  0.1814  0.2139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78526668
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.08588859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49219839
  PAW double counting   =     43273.36540445   -43373.18310429
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.73326100
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51108208 eV

  energy without entropy =     -952.51108208  energy(sigma->0) =     -952.51108208


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




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


    POTLOK:  cpu time      1.5616: real time      1.5691
    SETDIJ:  cpu time      0.0360: real time      0.0361
     EDDAV:  cpu time    483.1897: real time    487.2503
 BZINTS: Fermi energy:   -3.699815;  480.000000 electrons
         Band energy:-0.550276E+04;  BLOECHL correction:   -0.001389
       DOS:  cpu time      0.0313: real time      0.0314
    CHARGE:  cpu time     11.3903: real time     11.4663
    MIXING:  cpu time      0.0803: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time    496.2892: real time    500.4340

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) : 0.6291079E-03  (-0.7318176E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1372823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833272     -1.866858 electrons x Angstroem
 Tr[quadrupol]     -5766.680832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119021 eV
 added-field ion interaction         53.016594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51795E-01    rms(broyden)= 0.51794E-01
  rms(prec ) = 0.68537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5826
  2.8459  1.2167  1.2167  0.5388  0.5388  0.4082  0.4082  0.2591  0.2591  0.0296
  0.1434  0.1434  0.3369  0.1813  0.2125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.76589550
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.04317868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49165265
  PAW double counting   =     43273.31111170   -43373.12877886
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.75545757
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51045297 eV

  energy without entropy =     -952.51045297  energy(sigma->0) =     -952.51045297


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




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


    POTLOK:  cpu time      1.5693: real time      1.5791
    SETDIJ:  cpu time      0.0370: real time      0.0372
     EDDAV:  cpu time    437.4152: real time    441.2397
 BZINTS: Fermi energy:   -3.699772;  480.000000 electrons
         Band energy:-0.550275E+04;  BLOECHL correction:   -0.001378
       DOS:  cpu time      0.0346: real time      0.0348
    CHARGE:  cpu time     11.3483: real time     11.4462
    MIXING:  cpu time      0.0718: real time      0.0726
    --------------------------------------------
      LOOP:  cpu time    450.4763: real time    454.4094

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) :-0.1734545E-04  (-0.4111654E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1373887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833255     -1.866819 electrons x Angstroem
 Tr[quadrupol]     -5766.680427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119016 eV
 added-field ion interaction         53.015499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52412E-01    rms(broyden)= 0.52411E-01
  rms(prec ) = 0.69402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  2.9731  1.2576  1.2576  0.8502  0.8502  0.5589  0.5070  0.5070  0.3978  0.2592
  0.2592  0.0296  0.1434  0.1434  0.1814  0.2134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.76480615
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.04449855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49157938
  PAW double counting   =     43273.29119169   -43373.10889192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.75295932
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51047032 eV

  energy without entropy =     -952.51047032  energy(sigma->0) =     -952.51047032


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




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


    POTLOK:  cpu time      1.5479: real time      1.5553
    SETDIJ:  cpu time      0.0342: real time      0.0343
     EDDAV:  cpu time    460.8068: real time    464.5373
 BZINTS: Fermi energy:   -3.699904;  480.000000 electrons
         Band energy:-0.550277E+04;  BLOECHL correction:   -0.001452
       DOS:  cpu time      0.0348: real time      0.0349
    CHARGE:  cpu time     11.4292: real time     11.5138
    MIXING:  cpu time      0.0759: real time      0.0763
    --------------------------------------------
      LOOP:  cpu time    473.9286: real time    477.7518

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) : 0.1286962E-03  (-0.6098409E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1363770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833332     -1.866992 electrons x Angstroem
 Tr[quadrupol]     -5766.676087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119038 eV
 added-field ion interaction         53.020408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47359E-01    rms(broyden)= 0.47359E-01
  rms(prec ) = 0.62295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  2.9093  1.3199  1.3199  1.0221  1.0221  0.7045  0.7045  0.4770  0.4770  0.3799
  0.2592  0.2592  0.0296  0.1434  0.1434  0.1814  0.2133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.76969284
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.03698395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49147243
  PAW double counting   =     43273.26361850   -43373.08128922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.76515447
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51034162 eV

  energy without entropy =     -952.51034162  energy(sigma->0) =     -952.51034162


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




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


    POTLOK:  cpu time      1.5504: real time      1.5581
    SETDIJ:  cpu time      0.0565: real time      0.0567
     EDDAV:  cpu time    461.0784: real time    464.8227
 BZINTS: Fermi energy:   -3.700031;  480.000000 electrons
         Band energy:-0.550276E+04;  BLOECHL correction:   -0.001513
       DOS:  cpu time      0.0345: real time      0.0346
    CHARGE:  cpu time     11.4129: real time     11.4844
    MIXING:  cpu time      0.0788: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time    474.2116: real time    478.0367

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.1008203E-03  (-0.2448195E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1355209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833412     -1.867171 electrons x Angstroem
 Tr[quadrupol]     -5766.675180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119061 eV
 added-field ion interaction         53.025484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43060E-01    rms(broyden)= 0.43060E-01
  rms(prec ) = 0.56322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  2.9759  1.3536  1.3067  1.0045  1.0045  0.6484  0.6484  0.5028  0.5028  0.4518
  0.3986  0.2592  0.2592  0.0296  0.1434  0.1434  0.1814  0.2134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77474560
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.04259230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49163427
  PAW double counting   =     43273.27627529   -43373.09392386
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.76468207
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51024080 eV

  energy without entropy =     -952.51024080  energy(sigma->0) =     -952.51024080


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




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


    POTLOK:  cpu time      1.5420: real time      1.5528
    SETDIJ:  cpu time      0.0452: real time      0.0453
     EDDAV:  cpu time    387.9452: real time    391.0435
 BZINTS: Fermi energy:   -3.700063;  480.000000 electrons
         Band energy:-0.550277E+04;  BLOECHL correction:   -0.002377
       DOS:  cpu time      0.0345: real time      0.0346
    CHARGE:  cpu time     11.4203: real time     11.4929
    MIXING:  cpu time      0.0823: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time    401.0694: real time    404.2522

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.8243843E-03  (-0.3886819E-07)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1352752 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833435     -1.867223 electrons x Angstroem
 Tr[quadrupol]     -5766.675001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119068 eV
 added-field ion interaction         53.026967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40884E-01    rms(broyden)= 0.40884E-01
  rms(prec ) = 0.53810E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  2.9976  1.4832  1.1450  1.0083  1.0083  0.6401  0.6401  0.5080  0.5080  0.4113
  0.4113  0.2592  0.2592  0.0296  0.1434  0.1434  0.1814  0.2134  0.0603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77622242
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.04403405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49167089
  PAW double counting   =     43273.28318436   -43373.10082116
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.76558992
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51106518 eV

  energy without entropy =     -952.51106518  energy(sigma->0) =     -952.51106518


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




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


    POTLOK:  cpu time      1.5488: real time      1.5577
    SETDIJ:  cpu time      0.0500: real time      0.0502
     EDDAV:  cpu time    396.3016: real time    399.4962
 BZINTS: Fermi energy:   -3.700031;  480.000000 electrons
         Band energy:-0.550276E+04;  BLOECHL correction:   -0.001497
       DOS:  cpu time      0.0416: real time      0.0418
    CHARGE:  cpu time     11.3733: real time     11.4619
    MIXING:  cpu time      0.0916: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time    409.4069: real time    412.7000

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) : 0.8124413E-03  (-0.3437397E-07)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1357048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833406     -1.867156 electrons x Angstroem
 Tr[quadrupol]     -5766.674976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119059 eV
 added-field ion interaction         53.025064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43939E-01    rms(broyden)= 0.43939E-01
  rms(prec ) = 0.57566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  3.1211  1.4129  1.0233  1.0233  1.0628  0.4299  0.7045  0.7045  0.5121  0.4957
  0.4957  0.4037  0.2592  0.2592  0.0296  0.1434  0.1434  0.1814  0.2134  0.2504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77432786
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.04389761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49166223
  PAW double counting   =     43273.28076881   -43373.09841193
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.76300437
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51025274 eV

  energy without entropy =     -952.51025274  energy(sigma->0) =     -952.51025274


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




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


    POTLOK:  cpu time      1.5434: real time      1.5537
    SETDIJ:  cpu time      0.0612: real time      0.0614
     EDDAV:  cpu time    388.8540: real time    392.0435
 BZINTS: Fermi energy:   -3.700021;  480.000000 electrons
         Band energy:-0.550276E+04;  BLOECHL correction:   -0.001496
       DOS:  cpu time      0.0345: real time      0.0346
    CHARGE:  cpu time     11.5674: real time     11.6494
    MIXING:  cpu time      0.0903: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time    402.1509: real time    405.4334

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) : 0.8836003E-05  (-0.2171739E-07)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1356765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833416     -1.867178 electrons x Angstroem
 Tr[quadrupol]     -5766.674894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119062 eV
 added-field ion interaction         53.025701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43861E-01    rms(broyden)= 0.43861E-01
  rms(prec ) = 0.57464E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  3.0775  1.2908  1.2908  0.9147  0.9147  0.9304  0.9304  0.7463  0.7463  0.6057
  0.4750  0.4750  0.2592  0.2592  0.0296  0.1434  0.1434  0.3949  0.1814  0.2134
  0.2931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77496164
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.05074981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49169645
  PAW double counting   =     43273.28244559   -43373.10009744
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.75680260
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51024391 eV

  energy without entropy =     -952.51024391  energy(sigma->0) =     -952.51024391


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




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


    POTLOK:  cpu time      1.5473: real time      1.5557
    SETDIJ:  cpu time      0.0548: real time      0.0549
     EDDAV:  cpu time    473.4472: real time    477.2261
 BZINTS: Fermi energy:   -3.699972;  480.000000 electrons
         Band energy:-0.550273E+04;  BLOECHL correction:   -0.001488
       DOS:  cpu time      0.0444: real time      0.0448
    CHARGE:  cpu time     11.4075: real time     11.4847
    MIXING:  cpu time      0.1117: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    486.6129: real time    490.4785

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3522158E-04  (-0.3547955E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1356378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833458     -1.867273 electrons x Angstroem
 Tr[quadrupol]     -5766.675020

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119074 eV
 added-field ion interaction         53.028371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43792E-01    rms(broyden)= 0.43792E-01
  rms(prec ) = 0.57462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  2.9332  1.3241  1.3241  1.3565  1.3565  0.9605  0.9605  0.7612  0.7612  0.5789
  0.5789  0.4651  0.4651  0.2592  0.2592  0.0296  0.1434  0.1434  0.3917  0.1814
  0.2134  0.3080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77761995
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.08235587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49182949
  PAW double counting   =     43273.28531700   -43373.10297989
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.72794163
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51020868 eV

  energy without entropy =     -952.51020868  energy(sigma->0) =     -952.51020868


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




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


    POTLOK:  cpu time      1.5531: real time      1.5614
    SETDIJ:  cpu time      0.0418: real time      0.0419
     EDDAV:  cpu time    486.5068: real time    490.4335
 BZINTS: Fermi energy:   -3.699967;  480.000000 electrons
         Band energy:-0.550269E+04;  BLOECHL correction:   -0.002436
       DOS:  cpu time      0.0338: real time      0.0341
    CHARGE:  cpu time     11.3687: real time     11.4689
    MIXING:  cpu time      0.0985: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time    499.6027: real time    503.6391

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) :-0.8156130E-03  (-0.5098802E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1246866 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833563     -1.867509 electrons x Angstroem
 Tr[quadrupol]     -5766.675282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119104 eV
 added-field ion interaction         53.035095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14730E-01    rms(broyden)= 0.14728E-01
  rms(prec ) = 0.18430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7538
  3.0775  2.0243  1.4296  1.4296  1.0561  1.0561  0.9160  0.7680  0.7680  0.6661
  0.6445  0.6445  0.4699  0.4699  0.2592  0.2592  0.0296  0.1434  0.1434  0.3914
  0.1814  0.2134  0.2970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78431391
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.12586469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49211577
  PAW double counting   =     43273.28160363   -43373.09927070
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.69222448
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51102430 eV

  energy without entropy =     -952.51102430  energy(sigma->0) =     -952.51102430


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




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


    POTLOK:  cpu time      1.5447: real time      1.5542
    SETDIJ:  cpu time      0.0575: real time      0.0577
     EDDAV:  cpu time    452.3377: real time    456.3180
 BZINTS: Fermi energy:   -3.700040;  480.000000 electrons
         Band energy:-0.550275E+04;  BLOECHL correction:   -0.001475
       DOS:  cpu time      0.0325: real time      0.0326
    CHARGE:  cpu time     11.3862: real time     11.4582
    MIXING:  cpu time      0.1021: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time    465.4608: real time    469.5236

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.7618890E-03  (-0.1460726E-05)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1359535 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833396     -1.867135 electrons x Angstroem
 Tr[quadrupol]     -5766.672631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119056 eV
 added-field ion interaction         53.024472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45155E-01    rms(broyden)= 0.45155E-01
  rms(prec ) = 0.59378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.8235  2.1358  1.7935  1.7935  1.1303  1.1303  1.0308  0.8149  0.8149  0.7861
  0.7861  0.6629  0.5768  0.4692  0.4692  0.2592  0.2592  0.0296  0.1434  0.1434
  0.3915  0.1814  0.2134  0.2990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77373849
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.05437125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49170374
  PAW double counting   =     43273.28800826   -43373.10562239
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.75202154
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51026241 eV

  energy without entropy =     -952.51026241  energy(sigma->0) =     -952.51026241


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




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


    POTLOK:  cpu time      1.5653: real time      1.5759
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time    432.9791: real time    436.4148
 BZINTS: Fermi energy:   -3.700047;  480.000000 electrons
         Band energy:-0.550272E+04;  BLOECHL correction:   -0.002385
       DOS:  cpu time      0.0352: real time      0.0353
    CHARGE:  cpu time     11.4708: real time     11.5455
    MIXING:  cpu time      0.1257: real time      0.1267
    --------------------------------------------
      LOOP:  cpu time    446.1890: real time    449.7114

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.7587754E-03  (-0.9218883E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1350463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833508     -1.867385 electrons x Angstroem
 Tr[quadrupol]     -5766.669975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119088 eV
 added-field ion interaction         53.031570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40019E-01    rms(broyden)= 0.40019E-01
  rms(prec ) = 0.52884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.8930  1.9387  1.9387  1.9307  1.1955  1.1955  1.1975  0.8770  0.8770  0.7642
  0.7642  0.6807  0.5683  0.5683  0.4657  0.4657  0.2592  0.2592  0.0296  0.1434
  0.1434  0.3911  0.1814  0.2134  0.2981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78080485
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.09711711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49196892
  PAW double counting   =     43273.28181260   -43373.09942884
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.71736386
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51102118 eV

  energy without entropy =     -952.51102118  energy(sigma->0) =     -952.51102118


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




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


    POTLOK:  cpu time      1.5764: real time      1.5851
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time    463.7328: real time    467.5732
 BZINTS: Fermi energy:   -3.699998;  480.000000 electrons
         Band energy:-0.550270E+04;  BLOECHL correction:   -0.002391
       DOS:  cpu time      0.0352: real time      0.0353
    CHARGE:  cpu time     11.5437: real time     11.6347
    MIXING:  cpu time      0.1114: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    477.0173: real time    480.9583

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1761952E-04  (-0.1567280E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1243613 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833575     -1.867535 electrons x Angstroem
 Tr[quadrupol]     -5766.670366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119107 eV
 added-field ion interaction         53.035822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16208E-01    rms(broyden)= 0.16207E-01
  rms(prec ) = 0.20491E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8330
  2.5802  2.5802  1.9626  1.9626  1.3890  1.3890  1.0522  1.0522  0.8481  0.8481
  0.6976  0.6976  0.6737  0.5347  0.5347  0.4682  0.4682  0.2592  0.2592  0.0296
  0.1434  0.1434  0.3914  0.1814  0.2134  0.2986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78503794
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.11991413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49214764
  PAW double counting   =     43273.28671237   -43373.10432578
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.69896388
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51100356 eV

  energy without entropy =     -952.51100356  energy(sigma->0) =     -952.51100356


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




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


    POTLOK:  cpu time      1.5425: real time      1.5504
    SETDIJ:  cpu time      0.0385: real time      0.0388
     EDDAV:  cpu time    437.7121: real time    441.6343
 BZINTS: Fermi energy:   -3.700100;  480.000000 electrons
         Band energy:-0.550275E+04;  BLOECHL correction:   -0.001504
       DOS:  cpu time      0.0331: real time      0.0332
    CHARGE:  cpu time     11.4461: real time     11.5259
    MIXING:  cpu time      0.1161: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time    450.8885: real time    454.8994

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) : 0.7994030E-03  (-0.7364948E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1354447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833447     -1.867250 electrons x Angstroem
 Tr[quadrupol]     -5766.667210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119071 eV
 added-field ion interaction         53.027720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42778E-01    rms(broyden)= 0.42778E-01
  rms(prec ) = 0.56099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  2.6465  2.6465  2.0637  2.0637  1.5691  1.5691  1.0515  1.0515  0.8959  0.8959
  0.7267  0.7267  0.6873  0.5623  0.5623  0.2592  0.2592  0.0296  0.1434  0.1434
  0.4674  0.4674  0.5291  0.3914  0.1814  0.2134  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77697192
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.06296217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49186625
  PAW double counting   =     43273.29696663   -43373.11456296
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.74678610
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51020416 eV

  energy without entropy =     -952.51020416  energy(sigma->0) =     -952.51020416


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




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


    POTLOK:  cpu time      1.5460: real time      1.5561
    SETDIJ:  cpu time      0.0382: real time      0.0383
     EDDAV:  cpu time    421.0233: real time    424.4359
 BZINTS: Fermi energy:   -3.700058;  480.000000 electrons
         Band energy:-0.550272E+04;  BLOECHL correction:   -0.002412
       DOS:  cpu time      0.0353: real time      0.0354
    CHARGE:  cpu time     11.4105: real time     11.4821
    MIXING:  cpu time      0.1234: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time    434.1767: real time    437.6719

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8115268E-03  (-0.4196728E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1243643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833560     -1.867502 electrons x Angstroem
 Tr[quadrupol]     -5766.666276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119103 eV
 added-field ion interaction         53.034877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16172E-01    rms(broyden)= 0.16171E-01
  rms(prec ) = 0.20534E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8677
  2.7713  2.6709  2.1758  2.1758  1.6208  1.6208  1.0463  1.0463  0.9287  0.9287
  0.7195  0.7195  0.6175  0.6175  0.6385  0.5710  0.5710  0.4676  0.4676  0.2592
  0.2592  0.0296  0.1434  0.1434  0.3914  0.1814  0.2134  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78409673
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.09969221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49217687
  PAW double counting   =     43273.30393181   -43373.12153219
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.71829896
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51101569 eV

  energy without entropy =     -952.51101569  energy(sigma->0) =     -952.51101569


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




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


    POTLOK:  cpu time      1.5641: real time      1.5722
    SETDIJ:  cpu time      0.0367: real time      0.0368
     EDDAV:  cpu time    409.5335: real time    412.7602
 BZINTS: Fermi energy:   -3.700150;  480.000000 electrons
         Band energy:-0.550275E+04;  BLOECHL correction:   -0.002389
       DOS:  cpu time      0.0339: real time      0.0340
    CHARGE:  cpu time     11.3789: real time     11.5233
    MIXING:  cpu time      0.1264: real time      0.1283
    --------------------------------------------
      LOOP:  cpu time    422.6735: real time    426.0549

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) :-0.2114238E-04  (-0.3193511E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1350291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833475     -1.867312 electrons x Angstroem
 Tr[quadrupol]     -5766.662800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119079 eV
 added-field ion interaction         53.029506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39853E-01    rms(broyden)= 0.39853E-01
  rms(prec ) = 0.52573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8720
  2.8985  2.2657  2.2657  1.9770  1.8289  1.8289  1.0596  1.0596  0.8966  0.8966
  0.8077  0.8077  0.7710  0.7710  0.7023  0.5821  0.5821  0.0296  0.2592  0.2592
  0.1434  0.1434  0.4680  0.4680  0.1814  0.2134  0.3913  0.4329  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77874947
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.05879722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49201504
  PAW double counting   =     43273.31259093   -43373.13018250
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.75371482
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103683 eV

  energy without entropy =     -952.51103683  energy(sigma->0) =     -952.51103683


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




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


    POTLOK:  cpu time      1.5494: real time      1.5607
    SETDIJ:  cpu time      0.0424: real time      0.0425
     EDDAV:  cpu time    401.2857: real time    404.4878
 BZINTS: Fermi energy:   -3.700149;  480.000000 electrons
         Band energy:-0.550274E+04;  BLOECHL correction:   -0.002464
       DOS:  cpu time      0.0325: real time      0.0326
    CHARGE:  cpu time     11.3831: real time     11.4629
    MIXING:  cpu time      0.1417: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    414.4347: real time    417.7290

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.3878464E-05  (-0.1947765E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1246437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833530     -1.867434 electrons x Angstroem
 Tr[quadrupol]     -5766.661586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119094 eV
 added-field ion interaction         53.032961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14787E-01    rms(broyden)= 0.14786E-01
  rms(prec ) = 0.18710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8586
  3.1569  2.3664  2.3664  1.7767  1.7767  1.8683  1.0590  1.0590  0.9151  0.9151
  0.8191  0.8191  0.7587  0.7587  0.7052  0.5769  0.5769  0.4681  0.4681  0.2592
  0.2592  0.0296  0.1434  0.1434  0.3913  0.4218  0.1814  0.2134  0.2985  0.2071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78218907
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.07686863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49215692
  PAW double counting   =     43273.31076021   -43373.12835270
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.73922786
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51104071 eV

  energy without entropy =     -952.51104071  energy(sigma->0) =     -952.51104071


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




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


    POTLOK:  cpu time      1.5536: real time      1.5621
    SETDIJ:  cpu time      0.0402: real time      0.0403
     EDDAV:  cpu time    394.9153: real time    398.0510
 BZINTS: Fermi energy:   -3.700200;  480.000000 electrons
         Band energy:-0.550276E+04;  BLOECHL correction:   -0.002393
       DOS:  cpu time      0.0468: real time      0.0470
    CHARGE:  cpu time     11.4234: real time     11.5068
    MIXING:  cpu time      0.1354: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time    408.1148: real time    411.3438

 eigenvalue-minimisations  :  3812
 total energy-change (2. order) : 0.5808353E-05  (-0.1616725E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1349513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833479     -1.867320 electrons x Angstroem
 Tr[quadrupol]     -5766.657930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119080 eV
 added-field ion interaction         53.029731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39523E-01    rms(broyden)= 0.39523E-01
  rms(prec ) = 0.52117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9322
  3.8266  2.8067  2.8067  2.0081  1.6875  1.6875  1.0912  1.0912  1.0427  1.0427
  0.8684  0.8684  0.7625  0.7625  0.7661  0.7661  0.5972  0.5972  0.2592  0.2592
  0.0296  0.1434  0.1434  0.4678  0.4678  0.5627  0.1814  0.2134  0.3914  0.4007
  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77897417
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.04923706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49207646
  PAW double counting   =     43273.31697077   -43373.13455787
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.76356365
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103490 eV

  energy without entropy =     -952.51103490  energy(sigma->0) =     -952.51103490


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




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


    POTLOK:  cpu time      1.5671: real time      1.5745
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time    400.6781: real time    404.2681
 BZINTS: Fermi energy:   -3.700209;  480.000000 electrons
         Band energy:-0.550276E+04;  BLOECHL correction:   -0.002446
       DOS:  cpu time      0.0350: real time      0.0351
    CHARGE:  cpu time     11.4052: real time     11.4856
    MIXING:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    413.8464: real time    417.5250

 eigenvalue-minimisations  :  3924
 total energy-change (2. order) :-0.1912122E-05  (-0.1454090E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1345265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833515     -1.867401 electrons x Angstroem
 Tr[quadrupol]     -5766.656003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119090 eV
 added-field ion interaction         53.032032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37387E-01    rms(broyden)= 0.37387E-01
  rms(prec ) = 0.49268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9136
  4.1159  2.7172  2.7172  1.9618  1.6349  1.6349  1.0795  1.0795  1.0331  1.0331
  0.3738  0.8845  0.8845  0.9057  0.7410  0.7172  0.7172  0.5874  0.5874  0.2592
  0.2592  0.0296  0.1434  0.1434  0.4678  0.4678  0.5337  0.1814  0.2134  0.3914
  0.4396  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78126446
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.05823091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49216205
  PAW double counting   =     43273.31099222   -43373.12857778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.75694912
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103681 eV

  energy without entropy =     -952.51103681  energy(sigma->0) =     -952.51103681


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




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


    POTLOK:  cpu time      1.5492: real time      1.5574
    SETDIJ:  cpu time      0.0387: real time      0.0388
     EDDAV:  cpu time    449.0056: real time    452.5540
 BZINTS: Fermi energy:   -3.700170;  480.000000 electrons
         Band energy:-0.550274E+04;  BLOECHL correction:   -0.002369
       DOS:  cpu time      0.0339: real time      0.0340
    CHARGE:  cpu time     11.3844: real time     11.4614
    MIXING:  cpu time      0.1499: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time    462.1617: real time    465.7963

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.4391582E-04  (-0.1379937E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1240869 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833578     -1.867542 electrons x Angstroem
 Tr[quadrupol]     -5766.654307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119108 eV
 added-field ion interaction         53.036031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17208E-01    rms(broyden)= 0.17207E-01
  rms(prec ) = 0.22048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9256
  3.8002  3.0603  3.0603  2.1278  1.6201  1.6201  1.0616  1.0616  1.0150  1.0150
  0.9510  0.9510  0.6730  0.6730  0.7654  0.7654  0.7038  0.7038  0.5588  0.5588
  0.2592  0.2592  0.0296  0.1434  0.1434  0.4680  0.4680  0.4713  0.4713  0.3914
  0.1814  0.2134  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78524574
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.07791621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49231697
  PAW double counting   =     43273.31087808   -43373.12846247
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.74135727
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51099290 eV

  energy without entropy =     -952.51099290  energy(sigma->0) =     -952.51099290


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




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


    POTLOK:  cpu time      1.5655: real time      1.5733
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    427.7095: real time    431.2775
 BZINTS: Fermi energy:   -3.700253;  480.000000 electrons
         Band energy:-0.550278E+04;  BLOECHL correction:   -0.002376
       DOS:  cpu time      0.0353: real time      0.0355
    CHARGE:  cpu time     11.3986: real time     11.4678
    MIXING:  cpu time      0.1583: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time    440.8896: real time    444.5356

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.3597995E-04  (-0.4073629E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1350153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833468     -1.867297 electrons x Angstroem
 Tr[quadrupol]     -5766.651248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119077 eV
 added-field ion interaction         53.029061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39918E-01    rms(broyden)= 0.39917E-01
  rms(prec ) = 0.52622E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9400
  3.8846  3.2509  3.2509  2.0845  1.6253  1.6253  1.0656  1.0656  1.0028  1.0028
  0.9138  0.9138  0.9103  0.9103  0.7386  0.7386  0.7270  0.7270  0.5662  0.5662
  0.0296  0.2592  0.2592  0.1434  0.1434  0.6205  0.4680  0.4680  0.1814  0.2134
  0.4578  0.4578  0.3914  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77830701
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.03025875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49204237
  PAW double counting   =     43273.30724756   -43373.12482835
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.78184099
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51102888 eV

  energy without entropy =     -952.51102888  energy(sigma->0) =     -952.51102888


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




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


    POTLOK:  cpu time      1.5603: real time      1.5681
    SETDIJ:  cpu time      0.0307: real time      0.0307
     EDDAV:  cpu time    407.1980: real time    410.5083
 BZINTS: Fermi energy:   -3.700219;  480.000000 electrons
         Band energy:-0.550276E+04;  BLOECHL correction:   -0.002387
       DOS:  cpu time      0.0339: real time      0.0343
    CHARGE:  cpu time     11.4157: real time     11.4878
    MIXING:  cpu time      0.1706: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time    420.4092: real time    423.8010

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) : 0.2803616E-04  (-0.3039685E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1241639 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833567     -1.867518 electrons x Angstroem
 Tr[quadrupol]     -5766.649047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119105 eV
 added-field ion interaction         53.035338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16717E-01    rms(broyden)= 0.16716E-01
  rms(prec ) = 0.21461E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9832
  4.4788  3.6433  3.6433  1.9959  1.6883  1.6883  1.0856  1.0856  1.0937  1.0937
  1.0638  1.0638  0.8196  0.8196  0.7454  0.7454  0.7117  0.7117  0.6354  0.6354
  0.5566  0.5566  0.2592  0.2592  0.0296  0.1434  0.1434  0.4681  0.4681  0.4976
  0.4976  0.3914  0.1814  0.2134  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78455592
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.06036952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49230091
  PAW double counting   =     43273.30866952   -43373.12625728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.75820266
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51100084 eV

  energy without entropy =     -952.51100084  energy(sigma->0) =     -952.51100084


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




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


    POTLOK:  cpu time      1.5719: real time      1.5800
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time    402.1250: real time    405.4972
 BZINTS: Fermi energy:   -3.700324;  480.000000 electrons
         Band energy:-0.550280E+04;  BLOECHL correction:   -0.002415
       DOS:  cpu time      0.0339: real time      0.0341
    CHARGE:  cpu time     11.5254: real time     11.6289
    MIXING:  cpu time      0.2224: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time    415.4935: real time    418.9785

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) :-0.3517822E-04  (-0.2646868E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1347001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833488     -1.867341 electrons x Angstroem
 Tr[quadrupol]     -5766.646049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119083 eV
 added-field ion interaction         53.030310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38337E-01    rms(broyden)= 0.38336E-01
  rms(prec ) = 0.50458E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0125
  4.4811  4.1050  4.1050  1.7413  1.7413  1.9868  1.3046  1.3046  1.0797  1.0797
  1.0532  1.0532  0.7277  0.7277  0.8550  0.8550  0.5519  0.5519  0.0296  0.1434
  0.1434  0.2592  0.2592  0.7110  0.7110  0.6968  0.4682  0.4682  0.5778  0.5778
  0.5085  0.5085  0.1814  0.2134  0.3914  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.77955025
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.01778406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49209365
  PAW double counting   =     43273.31380066   -43373.13137665
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.79562213
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103602 eV

  energy without entropy =     -952.51103602  energy(sigma->0) =     -952.51103602


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




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


    POTLOK:  cpu time      1.5654: real time      1.5770
    SETDIJ:  cpu time      0.0336: real time      0.0337
     EDDAV:  cpu time    408.0577: real time    411.7393
 BZINTS: Fermi energy:   -3.700317;  480.000000 electrons
         Band energy:-0.550278E+04;  BLOECHL correction:   -0.002392
       DOS:  cpu time      0.0486: real time      0.0491
    CHARGE:  cpu time     11.4093: real time     11.4842
    MIXING:  cpu time      0.1732: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    421.2879: real time    425.0576

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.3104857E-04  (-0.2361910E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1241427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833565     -1.867514 electrons x Angstroem
 Tr[quadrupol]     -5766.642823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119105 eV
 added-field ion interaction         53.035235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16788E-01    rms(broyden)= 0.16788E-01
  rms(prec ) = 0.21609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0202
  4.9792  4.1206  4.1206  1.7576  1.7576  1.7464  1.3662  1.3662  1.0569  1.0569
  0.9953  0.9953  1.0005  1.0005  0.7649  0.7649  0.7570  0.7570  0.5553  0.5553
  0.0296  0.2592  0.2592  0.1434  0.1434  0.7165  0.5531  0.5531  0.4682  0.4682
  0.5730  0.5104  0.5104  0.1814  0.2134  0.3914  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78445319
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.03766333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49229266
  PAW double counting   =     43273.31399625   -43373.13156999
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.78081603
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51100497 eV

  energy without entropy =     -952.51100497  energy(sigma->0) =     -952.51100497


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




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


    POTLOK:  cpu time      1.5463: real time      1.5543
    SETDIJ:  cpu time      0.0608: real time      0.0609
     EDDAV:  cpu time    394.8002: real time    397.8689
 BZINTS: Fermi energy:   -3.700420;  480.000000 electrons
         Band energy:-0.550281E+04;  BLOECHL correction:   -0.002426
       DOS:  cpu time      0.0325: real time      0.0326
    CHARGE:  cpu time     11.4222: real time     11.4953
    MIXING:  cpu time      0.1779: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time    408.0398: real time    411.1908

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) :-0.3179440E-04  (-0.1762012E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1345810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833497     -1.867362 electrons x Angstroem
 Tr[quadrupol]     -5766.638891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119085 eV
 added-field ion interaction         53.030910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37792E-01    rms(broyden)= 0.37791E-01
  rms(prec ) = 0.49710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0261
  4.9903  4.2624  4.2624  1.7710  1.7710  1.4281  1.4281  1.3739  1.3739  1.0466
  1.0466  0.9801  0.9801  0.8004  0.8004  0.9424  0.9424  0.5547  0.5547  0.0296
  0.1434  0.1434  0.2592  0.2592  0.6938  0.6938  0.6763  0.6763  0.1814  0.2134
  0.4682  0.4682  0.5306  0.5306  0.5121  0.5121  0.3914  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78014777
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.00014099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49211647
  PAW double counting   =     43273.31131192   -43373.12887878
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.81389543
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103676 eV

  energy without entropy =     -952.51103676  energy(sigma->0) =     -952.51103676


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




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


    POTLOK:  cpu time      1.5654: real time      1.5732
    SETDIJ:  cpu time      0.0296: real time      0.0297
     EDDAV:  cpu time    413.0052: real time    416.2878
 BZINTS: Fermi energy:   -3.700397;  480.000000 electrons
         Band energy:-0.550280E+04;  BLOECHL correction:   -0.002383
       DOS:  cpu time      0.0351: real time      0.0352
    CHARGE:  cpu time     11.3916: real time     11.4744
    MIXING:  cpu time      0.1940: real time      0.1955
    --------------------------------------------
      LOOP:  cpu time    426.2208: real time    429.5957

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) : 0.3674202E-04  (-0.2317903E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1241045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833569     -1.867523 electrons x Angstroem
 Tr[quadrupol]     -5766.635714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119106 eV
 added-field ion interaction         53.035489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16891E-01    rms(broyden)= 0.16890E-01
  rms(prec ) = 0.21768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0692
  5.7451  4.4368  4.4368  1.7693  1.7693  1.8119  1.8119  1.4442  1.4442  1.0524
  1.0524  1.0160  1.0160  0.7899  0.7899  0.8943  0.8943  0.5553  0.5553  0.7548
  0.7548  0.6245  0.6245  0.6545  0.6545  0.2592  0.2592  0.0296  0.1434  0.1434
  0.4682  0.4682  0.1814  0.2134  0.5018  0.5018  0.4875  0.3914  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78470560
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.01966155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49229900
  PAW double counting   =     43273.30981929   -43373.12738900
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.79907563
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51100002 eV

  energy without entropy =     -952.51100002  energy(sigma->0) =     -952.51100002


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




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


    POTLOK:  cpu time      1.5623: real time      1.5722
    SETDIJ:  cpu time      0.0307: real time      0.0308
     EDDAV:  cpu time    393.6580: real time    396.8211
 BZINTS: Fermi energy:   -3.700503;  480.000000 electrons
         Band energy:-0.550283E+04;  BLOECHL correction:   -0.002439
       DOS:  cpu time      0.0346: real time      0.0348
    CHARGE:  cpu time     11.4135: real time     11.4841
    MIXING:  cpu time      0.1989: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time    406.8980: real time    410.1429

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.3763483E-04  (-0.1669407E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1344473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833509     -1.867387 electrons x Angstroem
 Tr[quadrupol]     -5766.631820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119089 eV
 added-field ion interaction         53.031633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37173E-01    rms(broyden)= 0.37172E-01
  rms(prec ) = 0.48868E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0642
  6.1192  4.3788  4.3788  1.7682  1.7682  1.8271  1.8271  1.4580  1.4580  1.0567
  1.0567  1.0437  1.0437  0.7912  0.7912  0.8713  0.8713  0.5549  0.5549  0.0296
  0.1434  0.1434  0.2592  0.2592  0.7186  0.7186  0.7364  0.7364  0.6287  0.6287
  0.1814  0.2134  0.4682  0.4682  0.5536  0.5093  0.5093  0.3914  0.2985  0.3529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78086739
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.98380337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49212989
  PAW double counting   =     43273.30780211   -43373.12536743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.83096852
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103766 eV

  energy without entropy =     -952.51103766  energy(sigma->0) =     -952.51103766


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




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


    POTLOK:  cpu time      1.5624: real time      1.5701
    SETDIJ:  cpu time      0.0407: real time      0.0408
     EDDAV:  cpu time    405.8117: real time    409.0572
 BZINTS: Fermi energy:   -3.700475;  480.000000 electrons
         Band energy:-0.550282E+04;  BLOECHL correction:   -0.002370
       DOS:  cpu time      0.0433: real time      0.0435
    CHARGE:  cpu time     11.5622: real time     11.6514
    MIXING:  cpu time      0.2143: real time      0.2162
    --------------------------------------------
      LOOP:  cpu time    419.2346: real time    422.5792

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.4379092E-04  (-0.1955575E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1240071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833577     -1.867541 electrons x Angstroem
 Tr[quadrupol]     -5766.628643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119108 eV
 added-field ion interaction         53.035991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17296E-01    rms(broyden)= 0.17296E-01
  rms(prec ) = 0.22352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0770
  5.9388  4.3854  4.3854  1.7649  1.7649  2.0669  2.0669  1.4740  1.4740  1.0614
  1.0614  1.1036  1.1036  0.9726  0.9726  0.7853  0.7853  0.7678  0.7678  0.8017
  0.5550  0.5550  0.0296  0.2592  0.2592  0.1434  0.1434  0.6922  0.6922  0.6717
  0.5818  0.5818  0.4682  0.4682  0.1814  0.2134  0.5138  0.5138  0.3914  0.2985
  0.4400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78520559
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830742.00004109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49229859
  PAW double counting   =     43273.30879606   -43373.12636251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.81919278
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51099387 eV

  energy without entropy =     -952.51099387  energy(sigma->0) =     -952.51099387


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




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


    POTLOK:  cpu time      1.8005: real time      1.8130
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    392.6461: real time    395.6881
 BZINTS: Fermi energy:   -3.700593;  480.000000 electrons
         Band energy:-0.550285E+04;  BLOECHL correction:   -0.002461
       DOS:  cpu time      0.0331: real time      0.0332
    CHARGE:  cpu time     11.3958: real time     11.4660
    MIXING:  cpu time      0.2047: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time    406.0919: real time    409.2179

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.4807113E-04  (-0.1479350E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1342596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833524     -1.867422 electrons x Angstroem
 Tr[quadrupol]     -5766.624570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119093 eV
 added-field ion interaction         53.032611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36270E-01    rms(broyden)= 0.36269E-01
  rms(prec ) = 0.47640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0735
  6.0758  4.2428  4.2428  2.2564  2.2564  1.7622  1.7622  1.5080  1.5080  1.2296
  1.2296  1.0606  1.0606  0.9643  0.9643  0.7860  0.7860  0.7972  0.7972  0.8065
  0.5551  0.5551  0.0296  0.1434  0.1434  0.2592  0.2592  0.7022  0.7022  0.6731
  0.5836  0.5836  0.1814  0.2134  0.4682  0.4682  0.5028  0.5028  0.3914  0.4662
  0.2985  0.3095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78184106
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.96618665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49214482
  PAW double counting   =     43273.30615970   -43373.12372251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.84958064
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51104194 eV

  energy without entropy =     -952.51104194  energy(sigma->0) =     -952.51104194


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




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


    POTLOK:  cpu time      1.5528: real time      1.5617
    SETDIJ:  cpu time      0.0462: real time      0.0463
     EDDAV:  cpu time    403.5226: real time    406.6841
 BZINTS: Fermi energy:   -3.700553;  480.000000 electrons
         Band energy:-0.550284E+04;  BLOECHL correction:   -0.001546
       DOS:  cpu time      0.0350: real time      0.0351
    CHARGE:  cpu time     11.4385: real time     11.5174
    MIXING:  cpu time      0.2201: real time      0.2214
    --------------------------------------------
      LOOP:  cpu time    416.8152: real time    420.0660

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.8624032E-03  (-0.1792768E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1226995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833588     -1.867566 electrons x Angstroem
 Tr[quadrupol]     -5766.621373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119111 eV
 added-field ion interaction         53.036698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23123E-01    rms(broyden)= 0.23122E-01
  rms(prec ) = 0.30474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0487
  6.0776  4.2427  4.2427  2.2560  2.2560  1.7621  1.7621  1.5081  1.5081  1.2304
  1.2304  1.0606  1.0606  0.9638  0.9638  0.7860  0.7860  0.7970  0.7970  0.8065
  0.5551  0.5551  0.7023  0.7023  0.2592  0.2592  0.1434  0.1434  0.0296  0.6731
  0.5834  0.5834  0.0036  0.4682  0.4682  0.1814  0.2134  0.5028  0.5028  0.3914
  0.4665  0.2985  0.3093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78590998
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.97992401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49230089
  PAW double counting   =     43273.30904694   -43373.12660953
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.83920607
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51017953 eV

  energy without entropy =     -952.51017953  energy(sigma->0) =     -952.51017953


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




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


    POTLOK:  cpu time      1.5647: real time      1.5726
    SETDIJ:  cpu time      0.0243: real time      0.0246
     EDDAV:  cpu time    396.0210: real time    399.1196
 BZINTS: Fermi energy:   -3.700695;  480.000000 electrons
         Band energy:-0.550287E+04;  BLOECHL correction:   -0.002456
       DOS:  cpu time      0.0345: real time      0.0346
    CHARGE:  cpu time     11.4058: real time     11.4759
    MIXING:  cpu time      0.2212: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time    409.2716: real time    412.4496

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.8597296E-03  (-0.1870100E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1244965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833533     -1.867441 electrons x Angstroem
 Tr[quadrupol]     -5766.617036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119095 eV
 added-field ion interaction         53.033153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14930E-01    rms(broyden)= 0.14930E-01
  rms(prec ) = 0.19220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0302
  6.1015  4.2431  4.2431  2.2552  2.2552  1.7620  1.7620  1.5061  1.5061  1.2286
  1.2286  1.0607  1.0607  0.9648  0.9648  0.7857  0.7857  0.7969  0.7969  0.8085
  0.5551  0.5551  0.6988  0.6988  0.1222  0.2592  0.2592  0.0296  0.1434  0.1434
  0.6717  0.5857  0.5857  0.4682  0.4682  0.1814  0.2134  0.5034  0.5034  0.3914
  0.4652  0.1197  0.2985  0.2942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78238043
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.94382998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49214901
  PAW double counting   =     43273.30797042   -43373.12552861
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.87248280
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103926 eV

  energy without entropy =     -952.51103926  energy(sigma->0) =     -952.51103926


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




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


    POTLOK:  cpu time      1.5547: real time      1.5635
    SETDIJ:  cpu time      0.0397: real time      0.0399
     EDDAV:  cpu time    424.3626: real time    427.7010
 BZINTS: Fermi energy:   -3.700713;  480.000000 electrons
         Band energy:-0.550289E+04;  BLOECHL correction:   -0.002427
       DOS:  cpu time      0.0345: real time      0.0347
    CHARGE:  cpu time     11.3950: real time     11.4873
    MIXING:  cpu time      0.2016: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    437.5882: real time    441.0298

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.1811961E-05  (-0.7239822E-07)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1345266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833501     -1.867369 electrons x Angstroem
 Tr[quadrupol]     -5766.614449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119086 eV
 added-field ion interaction         53.031122 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37608E-01    rms(broyden)= 0.37608E-01
  rms(prec ) = 0.49416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0745
  4.4785  2.4766  2.9818  2.9818  2.1141  2.1141  1.5629  1.5629  1.7159  1.7159
  1.6227  1.2396  1.2396  1.0637  1.0637  0.7620  0.7620  0.9600  0.9600  0.5567
  0.5567  0.3151  0.3151  0.0002  0.0172  0.0989  0.8415  0.8415  0.2010  0.3151
  0.3151  0.5262  0.5262  0.7177  0.7177  0.4669  0.5122  0.5122  0.6240  0.6240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78035822
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.92215787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49209285
  PAW double counting   =     43273.31380260   -43373.13136625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.89206927
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103745 eV

  energy without entropy =     -952.51103745  energy(sigma->0) =     -952.51103745


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




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


    POTLOK:  cpu time      1.5420: real time      1.5552
    SETDIJ:  cpu time      0.0414: real time      0.0416
     EDDAV:  cpu time    430.2204: real time    433.5695
 BZINTS: Fermi energy:   -3.700711;  480.000000 electrons
         Band energy:-0.550288E+04;  BLOECHL correction:   -0.002384
       DOS:  cpu time      0.0338: real time      0.0339
    CHARGE:  cpu time     11.4187: real time     11.4886
    MIXING:  cpu time      0.1980: real time      0.1990
    --------------------------------------------
      LOOP:  cpu time    443.4544: real time    446.8879

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) : 0.3557248E-04  (-0.2963622E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1240413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833572     -1.867529 electrons x Angstroem
 Tr[quadrupol]     -5766.609727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119107 eV
 added-field ion interaction         53.035668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17058E-01    rms(broyden)= 0.17057E-01
  rms(prec ) = 0.22104E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0707
  4.7296  2.0834  2.9562  2.9562  2.1725  2.1725  1.5342  1.5342  0.5542  1.6355
  1.6355  1.4463  1.4463  1.5479  1.0893  1.0893  0.9910  0.9910  0.7410  0.7410
  0.6120  0.6120  0.0215  0.0002  0.1271  0.7792  0.7792  0.2936  0.2936  0.2519
  0.4995  0.4995  0.3151  0.5566  0.5566  0.7223  0.7223  0.6133  0.6133  0.4769
  0.5048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78488441
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.93442533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49224438
  PAW double counting   =     43273.30441109   -43373.12197030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.88444839
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51100188 eV

  energy without entropy =     -952.51100188  energy(sigma->0) =     -952.51100188


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




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


    POTLOK:  cpu time      1.5602: real time      1.5681
    SETDIJ:  cpu time      0.0350: real time      0.0351
     EDDAV:  cpu time    394.3665: real time    397.4536
 BZINTS: Fermi energy:   -3.700812;  480.000000 electrons
         Band energy:-0.550291E+04;  BLOECHL correction:   -0.002459
       DOS:  cpu time      0.0345: real time      0.0347
    CHARGE:  cpu time     11.4045: real time     11.4869
    MIXING:  cpu time      0.2083: real time      0.2094
    --------------------------------------------
      LOOP:  cpu time    407.6089: real time    410.7877

 eigenvalue-minimisations  :  3788
 total energy-change (2. order) :-0.3963543E-04  (-0.1343130E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1244903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833534     -1.867444 electrons x Angstroem
 Tr[quadrupol]     -5766.605890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119096 eV
 added-field ion interaction         53.033240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14903E-01    rms(broyden)= 0.14903E-01
  rms(prec ) = 0.19231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0989
  4.7288  3.3249  3.0160  3.0160  2.1550  2.1550  1.5522  1.5522  1.5195  1.5195
  1.6272  1.5388  1.5388  1.1106  1.1106  0.4388  0.4388  0.7786  0.7786  0.9861
  0.9861  0.7028  0.7028  0.0004  0.0026  0.1078  0.7874  0.7874  0.5626  0.5626
  0.2063  0.7323  0.7323  0.3306  0.3306  0.5010  0.5010  0.5989  0.5989  0.5226
  0.5226  0.4895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78246732
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.90447040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49214068
  PAW double counting   =     43273.31116158   -43373.12872135
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.91192161
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51104151 eV

  energy without entropy =     -952.51104151  energy(sigma->0) =     -952.51104151


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




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


    POTLOK:  cpu time      1.5479: real time      1.5556
    SETDIJ:  cpu time      0.0322: real time      0.0323
     EDDAV:  cpu time    390.9089: real time    394.3507
 BZINTS: Fermi energy:   -3.700838;  480.000000 electrons
         Band energy:-0.550293E+04;  BLOECHL correction:   -0.002430
       DOS:  cpu time      0.0503: real time      0.0504
    CHARGE:  cpu time     11.4125: real time     11.5003
    MIXING:  cpu time      0.2139: real time      0.2150
    --------------------------------------------
      LOOP:  cpu time    404.1656: real time    407.7043

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.3431240E-05  (-0.3694543E-07)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1344772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833506     -1.867382 electrons x Angstroem
 Tr[quadrupol]     -5766.603296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119088 eV
 added-field ion interaction         53.031488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37393E-01    rms(broyden)= 0.37392E-01
  rms(prec ) = 0.49102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1415
  4.0770  4.9516  3.0544  3.0544  2.1196  2.1196  2.0022  2.0022  1.5509  1.5509
  1.6743  1.1390  1.1390  1.2777  1.2777  1.1110  1.1110  0.4027  0.4027  0.9811
  0.9811  0.7421  0.7421  0.0149  0.0002  0.1096  0.5335  0.5335  0.7804  0.7804
  0.2001  0.7818  0.7818  0.3073  0.3073  0.7168  0.7168  0.4598  0.4598  0.5709
  0.5709  0.5291  0.4671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78072250
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.88568354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49208067
  PAW double counting   =     43273.31053664   -43373.12809789
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.92889873
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103808 eV

  energy without entropy =     -952.51103808  energy(sigma->0) =     -952.51103808


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




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


    POTLOK:  cpu time      1.5528: real time      1.5603
    SETDIJ:  cpu time      0.0329: real time      0.0330
     EDDAV:  cpu time    431.5016: real time    434.9405
 BZINTS: Fermi energy:   -3.700771;  480.000000 electrons
         Band energy:-0.550291E+04;  BLOECHL correction:   -0.001547
       DOS:  cpu time      0.0344: real time      0.0346
    CHARGE:  cpu time     11.3873: real time     11.4657
    MIXING:  cpu time      0.2178: real time      0.2192
    --------------------------------------------
      LOOP:  cpu time    444.7268: real time    448.2531

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.8492225E-03  (-0.3834244E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1226400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833599     -1.867590 electrons x Angstroem
 Tr[quadrupol]     -5766.600170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119114 eV
 added-field ion interaction         53.037390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23382E-01    rms(broyden)= 0.23381E-01
  rms(prec ) = 0.30856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1274
  3.6461  4.7094  2.9220  2.9220  2.1672  2.1672  2.3826  2.3826  1.5036  1.5036
  1.2886  1.2886  1.6729  1.0983  1.0983  0.4582  0.4582  1.1992  1.1992  0.9665
  0.9665  0.7544  0.7544  0.0002  0.0200  0.1150  0.1150  0.8595  0.8595  0.6865
  0.6865  0.4638  0.4638  0.5257  0.5257  0.3014  0.3014  0.7187  0.7187  0.6509
  0.5337  0.5337  0.5485  0.4681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78659848
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.91162558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49227907
  PAW double counting   =     43273.30311081   -43373.12066923
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.90818469
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51018886 eV

  energy without entropy =     -952.51018886  energy(sigma->0) =     -952.51018886


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




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


    POTLOK:  cpu time      1.5475: real time      1.5563
    SETDIJ:  cpu time      0.0343: real time      0.0345
     EDDAV:  cpu time    415.8267: real time    419.0924
 BZINTS: Fermi energy:   -3.700942;  480.000000 electrons
         Band energy:-0.550296E+04;  BLOECHL correction:   -0.002437
       DOS:  cpu time      0.0326: real time      0.0327
    CHARGE:  cpu time     11.4156: real time     11.4884
    MIXING:  cpu time      0.2046: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time    429.0614: real time    432.4103

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.8501170E-03  (-0.3346547E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1344209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833516     -1.867403 electrons x Angstroem
 Tr[quadrupol]     -5766.594378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119090 eV
 added-field ion interaction         53.032068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37129E-01    rms(broyden)= 0.37129E-01
  rms(prec ) = 0.48744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1857
  6.2073  4.4788  2.7164  2.7164  2.8125  1.5546  1.5546  1.9300  1.8737  1.8737
  1.6714  1.4149  1.4149  1.0231  1.0231  1.1180  1.1180  0.5352  0.5352  0.8550
  0.8550  0.6964  0.6964  0.0372  0.0007  0.0226  0.1046  0.1046  0.5128  0.5128
  0.3107  0.3107  0.7513  0.7513  0.3973  0.5113  0.5873  0.5873  0.6259  0.6259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78130076
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.85833878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49207370
  PAW double counting   =     43273.30956223   -43373.12712304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.95681611
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51103898 eV

  energy without entropy =     -952.51103898  energy(sigma->0) =     -952.51103898


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




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


    POTLOK:  cpu time      1.5733: real time      1.5815
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time    403.8778: real time    406.9818
 BZINTS: Fermi energy:   -3.700905;  480.000000 electrons
         Band energy:-0.550294E+04;  BLOECHL correction:   -0.002372
       DOS:  cpu time      0.0319: real time      0.0321
    CHARGE:  cpu time     12.2110: real time     12.3125
    MIXING:  cpu time      0.1971: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time    417.9115: real time    421.1278

 eigenvalue-minimisations  :  3924
 total energy-change (2. order) : 0.4225702E-04  (-0.2355122E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1239550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833587     -1.867563 electrons x Angstroem
 Tr[quadrupol]     -5766.591343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119111 eV
 added-field ion interaction         53.036627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17429E-01    rms(broyden)= 0.17428E-01
  rms(prec ) = 0.22630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2001
  6.0571  5.1114  2.6411  2.6411  2.7765  2.1455  2.1455  1.5299  1.5299  1.7661
  1.7661  1.2649  1.2649  1.3522  1.1902  1.1902  0.9180  0.9180  0.6572  0.6572
  0.7096  0.7096  0.0006  0.0111  0.1133  0.1133  0.2116  0.2116  0.1619  0.7657
  0.7657  0.8494  0.4986  0.4986  0.6914  0.6914  0.6913  0.5723  0.5723  0.4085
  0.4326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78583844
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.87527413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49224022
  PAW double counting   =     43273.30385250   -43373.12140782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.94454820
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51099672 eV

  energy without entropy =     -952.51099672  energy(sigma->0) =     -952.51099672


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




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


    POTLOK:  cpu time      1.5612: real time      1.5711
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time    390.2211: real time    393.3155
 BZINTS: Fermi energy:   -3.701038;  480.000000 electrons
         Band energy:-0.550298E+04;  BLOECHL correction:   -0.002457
       DOS:  cpu time      0.0346: real time      0.0347
    CHARGE:  cpu time     11.4116: real time     11.4934
    MIXING:  cpu time      0.2071: real time      0.2084
    --------------------------------------------
      LOOP:  cpu time    403.4542: real time    406.6419

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.4386200E-04  (-0.1207581E-06)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1244652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833546     -1.867470 electrons x Angstroem
 Tr[quadrupol]     -5766.585400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119099 eV
 added-field ion interaction         53.033972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14948E-01    rms(broyden)= 0.14948E-01
  rms(prec ) = 0.19332E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2167
  6.1092  5.8928  2.7136  2.7136  2.8490  1.9862  1.9862  1.9928  1.5689  1.5689
  1.7029  1.1880  1.1880  1.2583  1.2583  1.3213  0.7053  0.7053  0.8963  0.8963
  0.0900  0.7222  0.7222  0.8438  0.8438  0.8471  0.0003  0.0137  0.5607  0.5607
  0.1220  0.2262  0.2262  0.3875  0.3875  0.6674  0.6674  0.6730  0.5705  0.5705
  0.4202  0.4773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78319603
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.83829506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49211512
  PAW double counting   =     43273.30425661   -43373.12180757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.97880798
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51104058 eV

  energy without entropy =     -952.51104058  energy(sigma->0) =     -952.51104058


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




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


    POTLOK:  cpu time      1.5616: real time      1.5705
    SETDIJ:  cpu time      0.0317: real time      0.0318
     EDDAV:  cpu time    397.8475: real time    400.9228
 BZINTS: Fermi energy:   -3.701059;  480.000000 electrons
         Band energy:-0.550299E+04;  BLOECHL correction:   -0.002452
       DOS:  cpu time      0.0344: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time    399.4752: real time    402.5595

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.9357318E-06  (-0.1739448E-07)
 number of electron     480.0000008 magnetization 
 augmentation part       14.1244652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.833533     -1.867442 electrons x Angstroem
 Tr[quadrupol]     -5766.583409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119096 eV
 added-field ion interaction         53.033193 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       329.78242003
  Ewald energy   TEWEN  =    812990.72754950
  -Hartree energ DENC   =   -830741.82681436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49208700
  PAW double counting   =     43273.30657725   -43373.12413181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5502.98948189
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.51104152 eV

  energy without entropy =     -952.51104152  energy(sigma->0) =     -952.51104152


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




 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 -62.1279       2 -56.5842       3 -57.0340       4 -56.8856       5 -57.3315
       6 -61.5038       7 -57.1818       8 -57.6299       9 -60.6137      10 -57.4810
      11 -57.9284      12 -57.7791      13 -58.2269      14 -61.2232      15 -60.1668
      16 -60.7646      17 -58.5254      18 -58.3761      19 -58.8240      20 -58.6747
      21 -59.1225      22 -60.9110      23 -60.4638      24 -58.9732      25 -59.4209
      26 -60.0174      27 -59.5702      28 -59.2717      29 -59.7194      30 -58.0776
      31 -59.8684      32 -61.0525      33 -55.9120      34 -56.1120      35 -55.4586
      36 -62.0510      37 -56.0129      38 -61.5935      39 -56.4466      40 -60.3159
      41 -55.5742      42 -56.7323      43 -55.5924      44 -62.1405      45 -61.3676
      46 -56.2877      47 -55.5857      48 -62.3059      49 -44.2842      50 -43.3915
      51 -42.1976      52 -42.6454      53 -44.7313      54 -43.8386      55 -40.1102
      56 -42.4961      57 -42.9439      58 -42.3469      59 -45.3726      60 -42.7946
      61 -43.2423      62 -46.4113      63 -39.1493      64 -46.2221      65 -43.0931
      66 -43.5407      67 -39.2317      68 -46.2805      69 -42.0483      70 -39.2472
      71 -40.5547      72 -40.2642      73 -40.4057      74 -40.8550      75 -45.3284
      76 -44.8676      77 -39.8213      78 -40.7065      79 -41.1529      80 -44.4355
      81 -45.1932      82 -41.8991      83 -46.1231      84 -41.4513      85 -39.9421
      86 -44.1370      87 -39.4403      88 -41.3023      89 -41.7498      90 -45.0631
      91 -44.5868      92 -41.6005      93 -43.6896      94 -39.7068      95 -41.0033
      96 -43.9882      97 -74.9531      98 -74.1993      99 -74.6394     100 -74.4970
     101 -74.8040     102 -75.1893     103 -75.0871     104 -75.5985     105 -75.5972
     106 -74.3503     107 -73.9017     108 -72.1113     109 -73.6033     110 -70.6199
     111 -70.7676     112 -70.3180     113 -70.4714     114 -70.0327     115 -70.1704
     116 -71.0668     117 -69.7000     118 -69.4986     119 -69.6032     120 -69.0643
     121 -69.1900     122 -69.1914     123 -69.2025     124 -69.8734     125 -70.9173
     126 -71.3649     127 -71.2158     128 -73.7526     129 -73.3052     130 -73.4542
     131 -73.0068     132 -73.1560     133 -72.7083     134 -72.8576     135 -72.4098
     136 -72.5591     137 -75.5430     138 -72.2605     139 -71.8127     140 -71.9620
     141 -71.5142     142 -71.6635     143 -74.0497     144 -75.7872
 
 
 
 E-fermi :  -3.7011     XC(G=0):  -4.0689     alpha+bet : -2.6716

 Fermi energy:        -3.7010589801

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9770      2.00000
      2     -24.8094      2.00000
      3     -24.7833      2.00000
      4     -24.7120      2.00000
      5     -24.3565      2.00000
      6     -24.2403      2.00000
      7     -24.1091      2.00000
      8     -23.9572      2.00000
      9     -23.7952      2.00000
     10     -23.6515      2.00000
     11     -23.5047      2.00000
     12     -23.3539      2.00000
     13     -23.2044      2.00000
     14     -23.0562      2.00000
     15     -22.9072      2.00000
     16     -22.7578      2.00000
     17     -22.6088      2.00000
     18     -22.4598      2.00000
     19     -22.3105      2.00000
     20     -22.1613      2.00000
     21     -22.0121      2.00000
     22     -21.8629      2.00000
     23     -21.7136      2.00000
     24     -21.5644      2.00000
     25     -21.4151      2.00000
     26     -21.2658      2.00000
     27     -21.1165      2.00000
     28     -20.9673      2.00000
     29     -20.8180      2.00000
     30     -20.6688      2.00000
     31     -20.5195      2.00000
     32     -20.3703      2.00000
     33     -20.2213      2.00000
     34     -20.0719      2.00000
     35     -19.9223      2.00000
     36     -19.7743      2.00000
     37     -19.6258      2.00000
     38     -19.4730      2.00000
     39     -19.3250      2.00000
     40     -19.1859      2.00000
     41     -19.0281      2.00000
     42     -18.8566      2.00000
     43     -18.7511      2.00000
     44     -18.6436      2.00000
     45     -18.3481      2.00000
     46     -18.3129      2.00000
     47     -18.2642      2.00000
     48     -18.1666      2.00000
     49     -16.6931      2.00000
     50     -16.5464      2.00000
     51     -16.5118      2.00000
     52     -16.4512      2.00000
     53     -15.9446      2.00000
     54     -15.8816      2.00000
     55     -15.7464      2.00000
     56     -15.6085      2.00000
     57     -15.4066      2.00000
     58     -15.2747      2.00000
     59     -15.1301      2.00000
     60     -14.9801      2.00000
     61     -14.8258      2.00000
     62     -14.6794      2.00000
     63     -14.5308      2.00000
     64     -14.3812      2.00000
     65     -14.2319      2.00000
     66     -14.0831      2.00000
     67     -13.9339      2.00000
     68     -13.7847      2.00000
     69     -13.6355      2.00000
     70     -13.4863      2.00000
     71     -13.3371      2.00000
     72     -13.1878      2.00000
     73     -13.0385      2.00000
     74     -12.8893      2.00000
     75     -12.7400      2.00000
     76     -12.5907      2.00000
     77     -12.4415      2.00000
     78     -12.2922      2.00000
     79     -12.1429      2.00000
     80     -11.9938      2.00000
     81     -11.8448      2.00000
     82     -11.6952      2.00000
     83     -11.5457      2.00000
     84     -11.5412      2.00000
     85     -11.4818      2.00000
     86     -11.3979      2.00000
     87     -11.3721      2.00000
     88     -11.2488      2.00000
     89     -11.2008      2.00000
     90     -11.1960      2.00000
     91     -11.0958      2.00000
     92     -10.9491      2.00000
     93     -10.8796      2.00000
     94     -10.8757      2.00000
     95     -10.8107      2.00000
     96     -10.8099      2.00000
     97     -10.7310      2.00000
     98     -10.6741      2.00000
     99     -10.6461      2.00000
    100     -10.6367      2.00000
    101     -10.5900      2.00000
    102     -10.5897      2.00000
    103     -10.5282      2.00000
    104     -10.4760      2.00000
    105     -10.4403      2.00000
    106     -10.4105      2.00000
    107     -10.3688      2.00000
    108     -10.3638      2.00000
    109     -10.2627      2.00000
    110     -10.2500      2.00000
    111     -10.1933      2.00000
    112     -10.1496      2.00000
    113     -10.1225      2.00000
    114     -10.0193      2.00000
    115      -9.9941      2.00000
    116      -9.9698      2.00000
    117      -9.9228      2.00000
    118      -9.8903      2.00000
    119      -9.8524      2.00000
    120      -9.8208      2.00000
    121      -9.7496      2.00000
    122      -9.7350      2.00000
    123      -9.7128      2.00000
    124      -9.6964      2.00000
    125      -9.6691      2.00000
    126      -9.6414      2.00000
    127      -9.5822      2.00000
    128      -9.5434      2.00000
    129      -9.5215      2.00000
    130      -9.4325      2.00000
    131      -9.3955      2.00000
    132      -9.3718      2.00000
    133      -9.2855      2.00000
    134      -9.2471      2.00000
    135      -9.2227      2.00000
    136      -9.1359      2.00000
    137      -9.0972      2.00000
    138      -9.0735      2.00000
    139      -8.9865      2.00000
    140      -8.9481      2.00000
    141      -8.9245      2.00000
    142      -8.8377      2.00000
    143      -8.7993      2.00000
    144      -8.7753      2.00000
    145      -8.6888      2.00000
    146      -8.6502      2.00000
    147      -8.6261      2.00000
    148      -8.5396      2.00000
    149      -8.5010      2.00000
    150      -8.4769      2.00000
    151      -8.3905      2.00000
    152      -8.3519      2.00000
    153      -8.3277      2.00000
    154      -8.2414      2.00000
    155      -8.2028      2.00000
    156      -8.1784      2.00000
    157      -8.0923      2.00000
    158      -8.0536      2.00000
    159      -8.0292      2.00000
    160      -7.9431      2.00000
    161      -7.9043      2.00000
    162      -7.8800      2.00000
    163      -7.7938      2.00000
    164      -7.7551      2.00000
    165      -7.7307      2.00000
    166      -7.6446      2.00000
    167      -7.6059      2.00000
    168      -7.5814      2.00000
    169      -7.4954      2.00000
    170      -7.4566      2.00000
    171      -7.4322      2.00000
    172      -7.3461      2.00000
    173      -7.3074      2.00000
    174      -7.2830      2.00000
    175      -7.1968      2.00000
    176      -7.1581      2.00000
    177      -7.1336      2.00000
    178      -7.0476      2.00000
    179      -7.0089      2.00000
    180      -6.9843      2.00000
    181      -6.8983      2.00000
    182      -6.8596      2.00000
    183      -6.8358      2.00000
    184      -6.7490      2.00000
    185      -6.7103      2.00000
    186      -6.6861      2.00000
    187      -6.5998      2.00000
    188      -6.5611      2.00000
    189      -6.5352      2.00000
    190      -6.4505      2.00000
    191      -6.4120      2.00000
    192      -6.3876      2.00000
    193      -6.3013      2.00000
    194      -6.2626      2.00000
    195      -6.2420      2.00000
    196      -6.1521      2.00000
    197      -6.1130      2.00000
    198      -6.0841      2.00000
    199      -6.0030      2.00000
    200      -5.9639      2.00000
    201      -5.9262      2.00000
    202      -5.8535      2.00000
    203      -5.8146      2.00000
    204      -5.7904      2.00000
    205      -5.7045      2.00000
    206      -5.6637      2.00000
    207      -5.6517      2.00000
    208      -5.5560      2.00000
    209      -5.5150      2.00000
    210      -5.4366      2.00000
    211      -5.4063      2.00000
    212      -5.3630      2.00000
    213      -5.2689      2.00000
    214      -5.2557      2.00000
    215      -5.1971      2.00000
    216      -5.1580      2.00000
    217      -5.1095      2.00000
    218      -5.0537      2.00000
    219      -5.0154      2.00000
    220      -4.9627      2.00000
    221      -4.9047      2.00000
    222      -4.8037      2.00000
    223      -4.7653      2.00000
    224      -4.6517      2.00000
    225      -4.6265      2.00000
    226      -4.5527      2.00000
    227      -4.5251      2.00000
    228      -4.4191      2.00000
    229      -4.3664      2.00000
    230      -4.3272      2.00000
    231      -4.2029      2.00000
    232      -4.1220      2.00000
    233      -4.0777      2.00000
    234      -3.9608      2.00000
    235      -3.8850      2.00000
    236      -3.8180      2.00000
    237      -3.8141      2.00000
    238      -3.7725      2.00000
    239      -3.7497      2.00000
    240      -3.6985      0.57474
    241      -3.6933      0.00000
    242      -3.6833      0.00000
    243      -3.2279      0.00000
    244      -2.9613      0.00000
    245      -2.7930      0.00000
    246      -2.6234      0.00000
    247      -2.4510      0.00000
    248      -2.4166      0.00000
    249      -2.3829      0.00000
    250      -2.3366      0.00000
    251      -2.2777      0.00000
    252      -2.2376      0.00000
    253      -2.1349      0.00000
    254      -2.0687      0.00000
    255      -1.9442      0.00000
    256      -1.8841      0.00000
    257      -1.8610      0.00000
    258      -1.8092      0.00000
    259      -1.7445      0.00000
    260      -1.7157      0.00000
    261      -1.5880      0.00000
    262      -1.5676      0.00000
    263      -1.4721      0.00000
    264      -1.4396      0.00000
    265      -1.4080      0.00000
    266      -1.2769      0.00000
    267      -1.2671      0.00000
    268      -1.1779      0.00000
    269      -1.1209      0.00000
    270      -1.1088      0.00000
    271      -1.0120      0.00000
    272      -0.9632      0.00000
    273      -0.9601      0.00000
    274      -0.8149      0.00000
    275      -0.8117      0.00000
    276      -0.8020      0.00000
    277      -0.6629      0.00000
    278      -0.6626      0.00000
    279      -0.6071      0.00000
    280      -0.5581      0.00000
    281      -0.5126      0.00000
    282      -0.5123      0.00000
    283      -0.4515      0.00000
    284      -0.3642      0.00000
    285      -0.3619      0.00000
    286      -0.2706      0.00000
    287      -0.2151      0.00000
    288      -0.2129      0.00000
    289      -0.1368      0.00000
    290      -0.0657      0.00000
    291      -0.0637      0.00000
    292       0.0080      0.00000
    293       0.0835      0.00000
    294       0.0858      0.00000
    295       0.1966      0.00000
    296       0.2325      0.00000
    297       0.2350      0.00000
    298       0.2410      0.00000
    299       0.3585      0.00000
    300       0.3817      0.00000
    301       0.3844      0.00000
    302       0.5310      0.00000
    303       0.5335      0.00000
    304       0.6340      0.00000
    305       0.6802      0.00000
    306       0.6827      0.00000
    307       0.7182      0.00000
    308       0.7922      0.00000
    309       0.8294      0.00000
    310       0.8320      0.00000
    311       0.9140      0.00000
    312       0.9787      0.00000
    313       0.9812      0.00000
    314       1.0248      0.00000
    315       1.1230      0.00000
    316       1.1281      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9629      2.00000
      2     -24.7955      2.00000
      3     -24.7733      2.00000
      4     -24.7110      2.00000
      5     -24.3446      2.00000
      6     -24.2317      2.00000
      7     -24.1002      2.00000
      8     -23.9485      2.00000
      9     -23.7859      2.00000
     10     -23.6425      2.00000
     11     -23.4957      2.00000
     12     -23.3448      2.00000
     13     -23.1954      2.00000
     14     -23.0472      2.00000
     15     -22.8982      2.00000
     16     -22.7488      2.00000
     17     -22.5998      2.00000
     18     -22.4507      2.00000
     19     -22.3015      2.00000
     20     -22.1523      2.00000
     21     -22.0031      2.00000
     22     -21.8539      2.00000
     23     -21.7046      2.00000
     24     -21.5553      2.00000
     25     -21.4061      2.00000
     26     -21.2568      2.00000
     27     -21.1075      2.00000
     28     -20.9582      2.00000
     29     -20.8090      2.00000
     30     -20.6598      2.00000
     31     -20.5104      2.00000
     32     -20.3613      2.00000
     33     -20.2123      2.00000
     34     -20.0628      2.00000
     35     -19.9132      2.00000
     36     -19.7653      2.00000
     37     -19.6168      2.00000
     38     -19.4639      2.00000
     39     -19.3158      2.00000
     40     -19.1771      2.00000
     41     -19.0192      2.00000
     42     -18.8463      2.00000
     43     -18.7422      2.00000
     44     -18.6368      2.00000
     45     -18.3336      2.00000
     46     -18.3043      2.00000
     47     -18.2619      2.00000
     48     -18.1634      2.00000
     49     -16.6713      2.00000
     50     -16.5230      2.00000
     51     -16.4901      2.00000
     52     -16.4299      2.00000
     53     -15.9217      2.00000
     54     -15.8591      2.00000
     55     -15.7238      2.00000
     56     -15.5862      2.00000
     57     -15.3841      2.00000
     58     -15.2523      2.00000
     59     -15.1077      2.00000
     60     -14.9577      2.00000
     61     -14.8034      2.00000
     62     -14.6570      2.00000
     63     -14.5084      2.00000
     64     -14.3588      2.00000
     65     -14.2095      2.00000
     66     -14.0607      2.00000
     67     -13.9115      2.00000
     68     -13.7623      2.00000
     69     -13.6131      2.00000
     70     -13.4639      2.00000
     71     -13.3147      2.00000
     72     -13.1654      2.00000
     73     -13.0162      2.00000
     74     -12.8669      2.00000
     75     -12.7176      2.00000
     76     -12.5683      2.00000
     77     -12.4191      2.00000
     78     -12.2699      2.00000
     79     -12.1205      2.00000
     80     -11.9714      2.00000
     81     -11.8224      2.00000
     82     -11.6728      2.00000
     83     -11.5233      2.00000
     84     -11.5233      2.00000
     85     -11.4611      2.00000
     86     -11.3756      2.00000
     87     -11.3657      2.00000
     88     -11.2353      2.00000
     89     -11.2265      2.00000
     90     -11.1376      2.00000
     91     -11.0734      2.00000
     92     -11.0512      2.00000
     93     -10.9585      2.00000
     94     -10.9267      2.00000
     95     -10.9012      2.00000
     96     -10.8068      2.00000
     97     -10.7875      2.00000
     98     -10.7337      2.00000
     99     -10.6518      2.00000
    100     -10.6237      2.00000
    101     -10.6075      2.00000
    102     -10.5861      2.00000
    103     -10.5479      2.00000
    104     -10.5256      2.00000
    105     -10.4535      2.00000
    106     -10.4436      2.00000
    107     -10.3759      2.00000
    108     -10.3416      2.00000
    109     -10.3302      2.00000
    110     -10.2597      2.00000
    111     -10.2280      2.00000
    112     -10.1969      2.00000
    113     -10.1662      2.00000
    114     -10.1104      2.00000
    115     -10.0118      2.00000
    116      -9.9830      2.00000
    117      -9.9631      2.00000
    118      -9.9000      2.00000
    119      -9.8677      2.00000
    120      -9.8432      2.00000
    121      -9.8156      2.00000
    122      -9.7266      2.00000
    123      -9.7250      2.00000
    124      -9.6974      2.00000
    125      -9.6910      2.00000
    126      -9.6617      2.00000
    127      -9.6223      2.00000
    128      -9.5711      2.00000
    129      -9.5423      2.00000
    130      -9.5136      2.00000
    131      -9.4193      2.00000
    132      -9.3916      2.00000
    133      -9.3651      2.00000
    134      -9.2719      2.00000
    135      -9.2444      2.00000
    136      -9.2158      2.00000
    137      -9.1234      2.00000
    138      -9.0956      2.00000
    139      -9.0664      2.00000
    140      -8.9736      2.00000
    141      -8.9457      2.00000
    142      -8.9174      2.00000
    143      -8.8246      2.00000
    144      -8.7968      2.00000
    145      -8.7683      2.00000
    146      -8.6758      2.00000
    147      -8.6480      2.00000
    148      -8.6191      2.00000
    149      -8.5266      2.00000
    150      -8.4988      2.00000
    151      -8.4699      2.00000
    152      -8.3774      2.00000
    153      -8.3496      2.00000
    154      -8.3207      2.00000
    155      -8.2283      2.00000
    156      -8.2005      2.00000
    157      -8.1714      2.00000
    158      -8.0791      2.00000
    159      -8.0513      2.00000
    160      -8.0222      2.00000
    161      -7.9299      2.00000
    162      -7.9020      2.00000
    163      -7.8729      2.00000
    164      -7.7806      2.00000
    165      -7.7528      2.00000
    166      -7.7237      2.00000
    167      -7.6314      2.00000
    168      -7.6036      2.00000
    169      -7.5744      2.00000
    170      -7.4821      2.00000
    171      -7.4543      2.00000
    172      -7.4252      2.00000
    173      -7.3329      2.00000
    174      -7.3050      2.00000
    175      -7.2760      2.00000
    176      -7.1836      2.00000
    177      -7.1558      2.00000
    178      -7.1265      2.00000
    179      -7.0344      2.00000
    180      -7.0065      2.00000
    181      -6.9773      2.00000
    182      -6.8851      2.00000
    183      -6.8573      2.00000
    184      -6.8288      2.00000
    185      -6.7359      2.00000
    186      -6.7080      2.00000
    187      -6.6791      2.00000
    188      -6.5866      2.00000
    189      -6.5587      2.00000
    190      -6.5282      2.00000
    191      -6.4373      2.00000
    192      -6.4096      2.00000
    193      -6.3806      2.00000
    194      -6.2882      2.00000
    195      -6.2604      2.00000
    196      -6.2351      2.00000
    197      -6.1391      2.00000
    198      -6.1110      2.00000
    199      -6.0772      2.00000
    200      -5.9894      2.00000
    201      -5.9616      2.00000
    202      -5.9197      2.00000
    203      -5.8398      2.00000
    204      -5.8129      2.00000
    205      -5.7836      2.00000
    206      -5.6910      2.00000
    207      -5.6638      2.00000
    208      -5.6444      2.00000
    209      -5.5419      2.00000
    210      -5.5125      2.00000
    211      -5.4352      2.00000
    212      -5.3871      2.00000
    213      -5.3626      2.00000
    214      -5.2730      2.00000
    215      -5.2305      2.00000
    216      -5.2036      2.00000
    217      -5.1554      2.00000
    218      -5.0817      2.00000
    219      -5.0595      2.00000
    220      -5.0088      2.00000
    221      -4.9335      2.00000
    222      -4.9035      2.00000
    223      -4.8032      2.00000
    224      -4.7738      2.00000
    225      -4.6462      2.00000
    226      -4.6125      2.00000
    227      -4.5042      2.00000
    228      -4.4650      2.00000
    229      -4.4227      2.00000
    230      -4.3485      2.00000
    231      -4.2581      2.00000
    232      -4.2129      2.00000
    233      -4.1424      2.00000
    234      -3.9943      2.00000
    235      -3.8741      2.00000
    236      -3.8460      2.00000
    237      -3.7998      2.00000
    238      -3.7940      2.00000
    239      -3.7314      2.00000
    240      -3.7064      1.90831
    241      -3.6564      0.00000
    242      -3.5074      0.00000
    243      -3.1643      0.00000
    244      -2.9912      0.00000
    245      -2.9149      0.00000
    246      -2.8400      0.00000
    247      -2.6860      0.00000
    248      -2.6520      0.00000
    249      -2.5928      0.00000
    250      -2.3565      0.00000
    251      -2.3035      0.00000
    252      -2.1606      0.00000
    253      -2.1208      0.00000
    254      -2.0092      0.00000
    255      -1.9943      0.00000
    256      -1.8829      0.00000
    257      -1.8527      0.00000
    258      -1.8151      0.00000
    259      -1.7170      0.00000
    260      -1.6768      0.00000
    261      -1.6221      0.00000
    262      -1.5745      0.00000
    263      -1.4991      0.00000
    264      -1.4414      0.00000
    265      -1.4113      0.00000
    266      -1.3386      0.00000
    267      -1.2874      0.00000
    268      -1.2087      0.00000
    269      -1.1483      0.00000
    270      -1.1126      0.00000
    271      -1.0493      0.00000
    272      -0.9851      0.00000
    273      -0.8950      0.00000
    274      -0.8845      0.00000
    275      -0.8306      0.00000
    276      -0.7453      0.00000
    277      -0.6833      0.00000
    278      -0.6615      0.00000
    279      -0.5971      0.00000
    280      -0.5344      0.00000
    281      -0.4571      0.00000
    282      -0.4466      0.00000
    283      -0.3839      0.00000
    284      -0.2975      0.00000
    285      -0.2480      0.00000
    286      -0.2344      0.00000
    287      -0.1960      0.00000
    288      -0.1483      0.00000
    289      -0.0903      0.00000
    290      -0.0855      0.00000
    291       0.0007      0.00000
    292       0.0636      0.00000
    293       0.1001      0.00000
    294       0.1502      0.00000
    295       0.2129      0.00000
    296       0.2286      0.00000
    297       0.2994      0.00000
    298       0.3219      0.00000
    299       0.3623      0.00000
    300       0.4485      0.00000
    301       0.5115      0.00000
    302       0.5616      0.00000
    303       0.5978      0.00000
    304       0.6250      0.00000
    305       0.6608      0.00000
    306       0.7199      0.00000
    307       0.7470      0.00000
    308       0.8100      0.00000
    309       0.8963      0.00000
    310       0.9592      0.00000
    311       1.0053      0.00000
    312       1.0455      0.00000
    313       1.1085      0.00000
    314       1.1109      0.00000
    315       1.1398      0.00000
    316       1.1948      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9400      2.00000
      2     -24.7702      2.00000
      3     -24.7549      2.00000
      4     -24.7140      2.00000
      5     -24.3250      2.00000
      6     -24.2179      2.00000
      7     -24.0857      2.00000
      8     -23.9344      2.00000
      9     -23.7706      2.00000
     10     -23.6279      2.00000
     11     -23.4811      2.00000
     12     -23.3301      2.00000
     13     -23.1806      2.00000
     14     -23.0326      2.00000
     15     -22.8835      2.00000
     16     -22.7341      2.00000
     17     -22.5851      2.00000
     18     -22.4361      2.00000
     19     -22.2868      2.00000
     20     -22.1376      2.00000
     21     -21.9884      2.00000
     22     -21.8392      2.00000
     23     -21.6899      2.00000
     24     -21.5407      2.00000
     25     -21.3914      2.00000
     26     -21.2421      2.00000
     27     -21.0928      2.00000
     28     -20.9436      2.00000
     29     -20.7943      2.00000
     30     -20.6451      2.00000
     31     -20.4958      2.00000
     32     -20.3466      2.00000
     33     -20.1977      2.00000
     34     -20.0482      2.00000
     35     -19.8985      2.00000
     36     -19.7507      2.00000
     37     -19.6022      2.00000
     38     -19.4491      2.00000
     39     -19.3009      2.00000
     40     -19.1630      2.00000
     41     -19.0048      2.00000
     42     -18.8295      2.00000
     43     -18.7277      2.00000
     44     -18.6260      2.00000
     45     -18.3066      2.00000
     46     -18.2877      2.00000
     47     -18.2645      2.00000
     48     -18.1579      2.00000
     49     -16.6355      2.00000
     50     -16.4848      2.00000
     51     -16.4541      2.00000
     52     -16.3947      2.00000
     53     -15.8839      2.00000
     54     -15.8223      2.00000
     55     -15.6865      2.00000
     56     -15.5495      2.00000
     57     -15.3470      2.00000
     58     -15.2154      2.00000
     59     -15.0707      2.00000
     60     -14.9208      2.00000
     61     -14.7665      2.00000
     62     -14.6200      2.00000
     63     -14.4715      2.00000
     64     -14.3219      2.00000
     65     -14.1725      2.00000
     66     -14.0238      2.00000
     67     -13.8746      2.00000
     68     -13.7253      2.00000
     69     -13.5762      2.00000
     70     -13.4270      2.00000
     71     -13.2777      2.00000
     72     -13.1285      2.00000
     73     -12.9792      2.00000
     74     -12.8299      2.00000
     75     -12.6807      2.00000
     76     -12.5314      2.00000
     77     -12.3822      2.00000
     78     -12.2329      2.00000
     79     -12.0836      2.00000
     80     -11.9344      2.00000
     81     -11.7855      2.00000
     82     -11.6359      2.00000
     83     -11.4948      2.00000
     84     -11.4864      2.00000
     85     -11.4615      2.00000
     86     -11.4053      2.00000
     87     -11.3678      2.00000
     88     -11.3386      2.00000
     89     -11.2293      2.00000
     90     -11.2145      2.00000
     91     -11.1895      2.00000
     92     -11.0364      2.00000
     93     -10.9872      2.00000
     94     -10.9492      2.00000
     95     -10.8919      2.00000
     96     -10.8897      2.00000
     97     -10.7916      2.00000
     98     -10.7506      2.00000
     99     -10.7272      2.00000
    100     -10.6963      2.00000
    101     -10.6717      2.00000
    102     -10.6199      2.00000
    103     -10.5868      2.00000
    104     -10.5535      2.00000
    105     -10.5169      2.00000
    106     -10.4613      2.00000
    107     -10.4165      2.00000
    108     -10.3955      2.00000
    109     -10.3157      2.00000
    110     -10.3048      2.00000
    111     -10.2807      2.00000
    112     -10.2038      2.00000
    113     -10.1915      2.00000
    114     -10.1641      2.00000
    115     -10.1048      2.00000
    116     -10.0532      2.00000
    117     -10.0198      2.00000
    118      -9.9606      2.00000
    119      -9.9060      2.00000
    120      -9.8625      2.00000
    121      -9.8625      2.00000
    122      -9.8106      2.00000
    123      -9.7537      2.00000
    124      -9.7107      2.00000
    125      -9.6851      2.00000
    126      -9.6601      2.00000
    127      -9.6599      2.00000
    128      -9.6003      2.00000
    129      -9.5885      2.00000
    130      -9.5633      2.00000
    131      -9.5080      2.00000
    132      -9.4523      2.00000
    133      -9.4144      2.00000
    134      -9.3599      2.00000
    135      -9.3037      2.00000
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    138      -9.1541      2.00000
    139      -9.1154      2.00000
    140      -9.0616      2.00000
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    142      -8.9666      2.00000
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    144      -8.8560      2.00000
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    150      -8.5576      2.00000
    151      -8.5191      2.00000
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    160      -8.0715      2.00000
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    167      -7.7192      2.00000
    168      -7.6624      2.00000
    169      -7.6238      2.00000
    170      -7.5699      2.00000
    171      -7.5131      2.00000
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    175      -7.3253      2.00000
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    177      -7.2147      2.00000
    178      -7.1760      2.00000
    179      -7.1221      2.00000
    180      -7.0653      2.00000
    181      -7.0267      2.00000
    182      -6.9729      2.00000
    183      -6.9160      2.00000
    184      -6.8777      2.00000
    185      -6.8237      2.00000
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    190      -6.5787      2.00000
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    193      -6.4300      2.00000
    194      -6.3759      2.00000
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    215      -5.3212      2.00000
    216      -5.2351      2.00000
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    219      -5.1007      2.00000
    220      -5.0483      2.00000
    221      -5.0063      2.00000
    222      -4.9644      2.00000
    223      -4.8999      2.00000
    224      -4.8597      2.00000
    225      -4.7577      2.00000
    226      -4.7168      2.00000
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    229      -4.4439      2.00000
    230      -4.3965      2.00000
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    235      -3.9475      2.00000
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    240      -3.7311      2.00000
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    243      -3.4018      0.00000
    244      -3.1951      0.00000
    245      -3.0272      0.00000
    246      -2.9412      0.00000
    247      -2.8433      0.00000
    248      -2.7848      0.00000
    249      -2.5475      0.00000
    250      -2.4614      0.00000
    251      -2.4196      0.00000
    252      -2.3141      0.00000
    253      -2.1851      0.00000
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    258      -1.8546      0.00000
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    300       0.5893      0.00000
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    306       0.8877      0.00000
    307       0.9051      0.00000
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    310       1.0703      0.00000
    311       1.0895      0.00000
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    313       1.1862      0.00000
    314       1.1909      0.00000
    315       1.2387      0.00000
    316       1.3354      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9766      2.00000
      2     -24.8136      2.00000
      3     -24.7786      2.00000
      4     -24.7129      2.00000
      5     -24.3564      2.00000
      6     -24.2405      2.00000
      7     -24.1090      2.00000
      8     -23.9572      2.00000
      9     -23.7952      2.00000
     10     -23.6515      2.00000
     11     -23.5047      2.00000
     12     -23.3539      2.00000
     13     -23.2044      2.00000
     14     -23.0562      2.00000
     15     -22.9072      2.00000
     16     -22.7578      2.00000
     17     -22.6088      2.00000
     18     -22.4598      2.00000
     19     -22.3105      2.00000
     20     -22.1613      2.00000
     21     -22.0121      2.00000
     22     -21.8629      2.00000
     23     -21.7136      2.00000
     24     -21.5644      2.00000
     25     -21.4151      2.00000
     26     -21.2658      2.00000
     27     -21.1165      2.00000
     28     -20.9673      2.00000
     29     -20.8180      2.00000
     30     -20.6688      2.00000
     31     -20.5195      2.00000
     32     -20.3703      2.00000
     33     -20.2213      2.00000
     34     -20.0719      2.00000
     35     -19.9223      2.00000
     36     -19.7743      2.00000
     37     -19.6258      2.00000
     38     -19.4730      2.00000
     39     -19.3250      2.00000
     40     -19.1859      2.00000
     41     -19.0281      2.00000
     42     -18.8566      2.00000
     43     -18.7510      2.00000
     44     -18.6435      2.00000
     45     -18.3467      2.00000
     46     -18.3159      2.00000
     47     -18.2622      2.00000
     48     -18.1670      2.00000
     49     -16.6932      2.00000
     50     -16.5461      2.00000
     51     -16.5122      2.00000
     52     -16.4511      2.00000
     53     -15.9447      2.00000
     54     -15.8815      2.00000
     55     -15.7463      2.00000
     56     -15.6085      2.00000
     57     -15.4066      2.00000
     58     -15.2747      2.00000
     59     -15.1301      2.00000
     60     -14.9801      2.00000
     61     -14.8258      2.00000
     62     -14.6794      2.00000
     63     -14.5308      2.00000
     64     -14.3812      2.00000
     65     -14.2319      2.00000
     66     -14.0831      2.00000
     67     -13.9339      2.00000
     68     -13.7847      2.00000
     69     -13.6355      2.00000
     70     -13.4863      2.00000
     71     -13.3370      2.00000
     72     -13.1878      2.00000
     73     -13.0385      2.00000
     74     -12.8893      2.00000
     75     -12.7400      2.00000
     76     -12.5907      2.00000
     77     -12.4415      2.00000
     78     -12.2922      2.00000
     79     -12.1429      2.00000
     80     -11.9938      2.00000
     81     -11.8448      2.00000
     82     -11.6952      2.00000
     83     -11.5590      2.00000
     84     -11.5457      2.00000
     85     -11.4702      2.00000
     86     -11.3979      2.00000
     87     -11.3784      2.00000
     88     -11.2488      2.00000
     89     -11.2106      2.00000
     90     -11.1557      2.00000
     91     -11.0958      2.00000
     92     -10.9491      2.00000
     93     -10.8925      2.00000
     94     -10.8727      2.00000
     95     -10.8169      2.00000
     96     -10.8098      2.00000
     97     -10.7372      2.00000
     98     -10.6751      2.00000
     99     -10.6608      2.00000
    100     -10.6461      2.00000
    101     -10.5944      2.00000
    102     -10.5516      2.00000
    103     -10.5304      2.00000
    104     -10.4759      2.00000
    105     -10.4395      2.00000
    106     -10.4171      2.00000
    107     -10.3638      2.00000
    108     -10.3606      2.00000
    109     -10.2636      2.00000
    110     -10.2500      2.00000
    111     -10.1910      2.00000
    112     -10.1601      2.00000
    113     -10.1181      2.00000
    114     -10.0253      2.00000
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    126      -9.6418      2.00000
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    131      -9.3943      2.00000
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    134      -9.2465      2.00000
    135      -9.2231      2.00000
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    138      -9.0740      2.00000
    139      -8.9866      2.00000
    140      -8.9477      2.00000
    141      -8.9249      2.00000
    142      -8.8377      2.00000
    143      -8.7988      2.00000
    144      -8.7758      2.00000
    145      -8.6888      2.00000
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    148      -8.5396      2.00000
    149      -8.5006      2.00000
    150      -8.4773      2.00000
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    180      -6.9848      2.00000
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    211      -5.4062      2.00000
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    215      -5.2021      2.00000
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    218      -5.0565      2.00000
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    220      -4.9619      2.00000
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    224      -4.6545      2.00000
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    240      -3.6920     -0.09562
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    250      -2.3657      0.00000
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    255      -1.9342      0.00000
    256      -1.8840      0.00000
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    258      -1.7544      0.00000
    259      -1.7184      0.00000
    260      -1.6985      0.00000
    261      -1.5852      0.00000
    262      -1.5756      0.00000
    263      -1.4399      0.00000
    264      -1.4304      0.00000
    265      -1.3672      0.00000
    266      -1.2886      0.00000
    267      -1.2670      0.00000
    268      -1.2595      0.00000
    269      -1.1224      0.00000
    270      -1.1114      0.00000
    271      -1.1085      0.00000
    272      -0.9930      0.00000
    273      -0.9627      0.00000
    274      -0.9566      0.00000
    275      -0.8149      0.00000
    276      -0.8087      0.00000
    277      -0.7052      0.00000
    278      -0.6625      0.00000
    279      -0.6591      0.00000
    280      -0.5437      0.00000
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    282      -0.5078      0.00000
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    284      -0.3586      0.00000
    285      -0.3345      0.00000
    286      -0.2151      0.00000
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    288      -0.1322      0.00000
    289      -0.0656      0.00000
    290      -0.0603      0.00000
    291      -0.0185      0.00000
    292       0.0513      0.00000
    293       0.0835      0.00000
    294       0.0892      0.00000
    295       0.2326      0.00000
    296       0.2380      0.00000
    297       0.2503      0.00000
    298       0.3328      0.00000
    299       0.3818      0.00000
    300       0.3875      0.00000
    301       0.4085      0.00000
    302       0.5310      0.00000
    303       0.5368      0.00000
    304       0.6185      0.00000
    305       0.6802      0.00000
    306       0.6860      0.00000
    307       0.7273      0.00000
    308       0.7769      0.00000
    309       0.8295      0.00000
    310       0.8353      0.00000
    311       0.9601      0.00000
    312       0.9787      0.00000
    313       0.9845      0.00000
    314       1.0356      0.00000
    315       1.1280      0.00000
    316       1.1324      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9628      2.00000
      2     -24.7981      2.00000
      3     -24.7704      2.00000
      4     -24.7115      2.00000
      5     -24.3445      2.00000
      6     -24.2318      2.00000
      7     -24.1002      2.00000
      8     -23.9485      2.00000
      9     -23.7859      2.00000
     10     -23.6425      2.00000
     11     -23.4957      2.00000
     12     -23.3448      2.00000
     13     -23.1954      2.00000
     14     -23.0472      2.00000
     15     -22.8982      2.00000
     16     -22.7488      2.00000
     17     -22.5998      2.00000
     18     -22.4507      2.00000
     19     -22.3015      2.00000
     20     -22.1523      2.00000
     21     -22.0031      2.00000
     22     -21.8539      2.00000
     23     -21.7046      2.00000
     24     -21.5553      2.00000
     25     -21.4061      2.00000
     26     -21.2568      2.00000
     27     -21.1075      2.00000
     28     -20.9582      2.00000
     29     -20.8090      2.00000
     30     -20.6598      2.00000
     31     -20.5104      2.00000
     32     -20.3613      2.00000
     33     -20.2123      2.00000
     34     -20.0628      2.00000
     35     -19.9132      2.00000
     36     -19.7653      2.00000
     37     -19.6168      2.00000
     38     -19.4639      2.00000
     39     -19.3158      2.00000
     40     -19.1771      2.00000
     41     -19.0192      2.00000
     42     -18.8463      2.00000
     43     -18.7422      2.00000
     44     -18.6368      2.00000
     45     -18.3326      2.00000
     46     -18.3063      2.00000
     47     -18.2608      2.00000
     48     -18.1635      2.00000
     49     -16.6713      2.00000
     50     -16.5229      2.00000
     51     -16.4902      2.00000
     52     -16.4299      2.00000
     53     -15.9218      2.00000
     54     -15.8591      2.00000
     55     -15.7238      2.00000
     56     -15.5862      2.00000
     57     -15.3841      2.00000
     58     -15.2523      2.00000
     59     -15.1077      2.00000
     60     -14.9577      2.00000
     61     -14.8034      2.00000
     62     -14.6570      2.00000
     63     -14.5084      2.00000
     64     -14.3588      2.00000
     65     -14.2095      2.00000
     66     -14.0607      2.00000
     67     -13.9115      2.00000
     68     -13.7623      2.00000
     69     -13.6131      2.00000
     70     -13.4639      2.00000
     71     -13.3147      2.00000
     72     -13.1654      2.00000
     73     -13.0162      2.00000
     74     -12.8669      2.00000
     75     -12.7176      2.00000
     76     -12.5683      2.00000
     77     -12.4191      2.00000
     78     -12.2699      2.00000
     79     -12.1205      2.00000
     80     -11.9714      2.00000
     81     -11.8224      2.00000
     82     -11.6728      2.00000
     83     -11.5246      2.00000
     84     -11.5233      2.00000
     85     -11.4517      2.00000
     86     -11.3755      2.00000
     87     -11.3624      2.00000
     88     -11.2417      2.00000
     89     -11.2265      2.00000
     90     -11.1575      2.00000
     91     -11.0904      2.00000
     92     -11.0734      2.00000
     93     -10.9267      2.00000
     94     -10.9086      2.00000
     95     -10.8738      2.00000
     96     -10.8039      2.00000
     97     -10.7875      2.00000
     98     -10.7284      2.00000
     99     -10.6668      2.00000
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    111     -10.2280      2.00000
    112     -10.1873      2.00000
    113     -10.1559      2.00000
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    115     -10.0153      2.00000
    116      -9.9879      2.00000
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    300       0.4477      0.00000
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    315       1.1347      0.00000
    316       1.1939      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9400      2.00000
      2     -24.7704      2.00000
      3     -24.7547      2.00000
      4     -24.7140      2.00000
      5     -24.3250      2.00000
      6     -24.2179      2.00000
      7     -24.0857      2.00000
      8     -23.9344      2.00000
      9     -23.7706      2.00000
     10     -23.6279      2.00000
     11     -23.4811      2.00000
     12     -23.3301      2.00000
     13     -23.1806      2.00000
     14     -23.0326      2.00000
     15     -22.8835      2.00000
     16     -22.7341      2.00000
     17     -22.5851      2.00000
     18     -22.4361      2.00000
     19     -22.2868      2.00000
     20     -22.1376      2.00000
     21     -21.9884      2.00000
     22     -21.8392      2.00000
     23     -21.6899      2.00000
     24     -21.5407      2.00000
     25     -21.3914      2.00000
     26     -21.2421      2.00000
     27     -21.0928      2.00000
     28     -20.9436      2.00000
     29     -20.7943      2.00000
     30     -20.6451      2.00000
     31     -20.4958      2.00000
     32     -20.3466      2.00000
     33     -20.1977      2.00000
     34     -20.0482      2.00000
     35     -19.8985      2.00000
     36     -19.7507      2.00000
     37     -19.6022      2.00000
     38     -19.4491      2.00000
     39     -19.3009      2.00000
     40     -19.1630      2.00000
     41     -19.0048      2.00000
     42     -18.8295      2.00000
     43     -18.7277      2.00000
     44     -18.6260      2.00000
     45     -18.3065      2.00000
     46     -18.2878      2.00000
     47     -18.2645      2.00000
     48     -18.1579      2.00000
     49     -16.6355      2.00000
     50     -16.4852      2.00000
     51     -16.4537      2.00000
     52     -16.3947      2.00000
     53     -15.8839      2.00000
     54     -15.8224      2.00000
     55     -15.6865      2.00000
     56     -15.5494      2.00000
     57     -15.3470      2.00000
     58     -15.2154      2.00000
     59     -15.0707      2.00000
     60     -14.9208      2.00000
     61     -14.7665      2.00000
     62     -14.6200      2.00000
     63     -14.4715      2.00000
     64     -14.3219      2.00000
     65     -14.1725      2.00000
     66     -14.0238      2.00000
     67     -13.8746      2.00000
     68     -13.7253      2.00000
     69     -13.5762      2.00000
     70     -13.4270      2.00000
     71     -13.2777      2.00000
     72     -13.1285      2.00000
     73     -12.9792      2.00000
     74     -12.8300      2.00000
     75     -12.6807      2.00000
     76     -12.5314      2.00000
     77     -12.3822      2.00000
     78     -12.2329      2.00000
     79     -12.0836      2.00000
     80     -11.9345      2.00000
     81     -11.7855      2.00000
     82     -11.6359      2.00000
     83     -11.4926      2.00000
     84     -11.4864      2.00000
     85     -11.4558      2.00000
     86     -11.3898      2.00000
     87     -11.3713      2.00000
     88     -11.3386      2.00000
     89     -11.2508      2.00000
     90     -11.1895      2.00000
     91     -11.1826      2.00000
     92     -11.0674      2.00000
     93     -11.0364      2.00000
     94     -10.9381      2.00000
     95     -10.8897      2.00000
     96     -10.8631      2.00000
     97     -10.7870      2.00000
     98     -10.7506      2.00000
     99     -10.7278      2.00000
    100     -10.6963      2.00000
    101     -10.6526      2.00000
    102     -10.6266      2.00000
    103     -10.5868      2.00000
    104     -10.5545      2.00000
    105     -10.5078      2.00000
    106     -10.4743      2.00000
    107     -10.4165      2.00000
    108     -10.3992      2.00000
    109     -10.3133      2.00000
    110     -10.3048      2.00000
    111     -10.2925      2.00000
    112     -10.2029      2.00000
    113     -10.1915      2.00000
    114     -10.1578      2.00000
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    116     -10.0575      2.00000
    117     -10.0088      2.00000
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    255      -2.0293      0.00000
    256      -1.9561      0.00000
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    261      -1.6292      0.00000
    262      -1.5311      0.00000
    263      -1.4643      0.00000
    264      -1.3854      0.00000
    265      -1.3632      0.00000
    266      -1.2858      0.00000
    267      -1.2292      0.00000
    268      -1.1448      0.00000
    269      -1.0733      0.00000
    270      -1.0467      0.00000
    271      -0.9923      0.00000
    272      -0.9233      0.00000
    273      -0.8371      0.00000
    274      -0.8086      0.00000
    275      -0.7738      0.00000
    276      -0.6846      0.00000
    277      -0.6242      0.00000
    278      -0.5869      0.00000
    279      -0.5355      0.00000
    280      -0.4739      0.00000
    281      -0.3861      0.00000
    282      -0.3281      0.00000
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    284      -0.2359      0.00000
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    286      -0.0968      0.00000
    287      -0.0853      0.00000
    288      -0.0263      0.00000
    289       0.0625      0.00000
    290       0.0879      0.00000
    291       0.1231      0.00000
    292       0.2118      0.00000
    293       0.2486      0.00000
    294       0.2725      0.00000
    295       0.3612      0.00000
    296       0.4212      0.00000
    297       0.4249      0.00000
    298       0.4665      0.00000
    299       0.5105      0.00000
    300       0.5708      0.00000
    301       0.6596      0.00000
    302       0.6841      0.00000
    303       0.7200      0.00000
    304       0.7312      0.00000
    305       0.8090      0.00000
    306       0.8693      0.00000
    307       0.9040      0.00000
    308       0.9582      0.00000
    309       1.0186      0.00000
    310       1.1074      0.00000
    311       1.1251      0.00000
    312       1.1678      0.00000
    313       1.1847      0.00000
    314       1.2566      0.00000
    315       1.2663      0.00000
    316       1.3169      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9760      2.00000
      2     -24.8188      2.00000
      3     -24.7726      2.00000
      4     -24.7144      2.00000
      5     -24.3562      2.00000
      6     -24.2408      2.00000
      7     -24.1089      2.00000
      8     -23.9572      2.00000
      9     -23.7952      2.00000
     10     -23.6515      2.00000
     11     -23.5046      2.00000
     12     -23.3539      2.00000
     13     -23.2044      2.00000
     14     -23.0562      2.00000
     15     -22.9072      2.00000
     16     -22.7578      2.00000
     17     -22.6088      2.00000
     18     -22.4598      2.00000
     19     -22.3105      2.00000
     20     -22.1613      2.00000
     21     -22.0121      2.00000
     22     -21.8629      2.00000
     23     -21.7136      2.00000
     24     -21.5644      2.00000
     25     -21.4151      2.00000
     26     -21.2658      2.00000
     27     -21.1165      2.00000
     28     -20.9673      2.00000
     29     -20.8180      2.00000
     30     -20.6688      2.00000
     31     -20.5195      2.00000
     32     -20.3703      2.00000
     33     -20.2213      2.00000
     34     -20.0719      2.00000
     35     -19.9223      2.00000
     36     -19.7743      2.00000
     37     -19.6258      2.00000
     38     -19.4730      2.00000
     39     -19.3250      2.00000
     40     -19.1858      2.00000
     41     -19.0281      2.00000
     42     -18.8567      2.00000
     43     -18.7509      2.00000
     44     -18.6435      2.00000
     45     -18.3438      2.00000
     46     -18.3212      2.00000
     47     -18.2592      2.00000
     48     -18.1675      2.00000
     49     -16.6933      2.00000
     50     -16.5455      2.00000
     51     -16.5128      2.00000
     52     -16.4510      2.00000
     53     -15.9448      2.00000
     54     -15.8815      2.00000
     55     -15.7463      2.00000
     56     -15.6084      2.00000
     57     -15.4066      2.00000
     58     -15.2747      2.00000
     59     -15.1301      2.00000
     60     -14.9801      2.00000
     61     -14.8258      2.00000
     62     -14.6793      2.00000
     63     -14.5308      2.00000
     64     -14.3812      2.00000
     65     -14.2318      2.00000
     66     -14.0831      2.00000
     67     -13.9339      2.00000
     68     -13.7846      2.00000
     69     -13.6355      2.00000
     70     -13.4863      2.00000
     71     -13.3370      2.00000
     72     -13.1878      2.00000
     73     -13.0385      2.00000
     74     -12.8893      2.00000
     75     -12.7400      2.00000
     76     -12.5907      2.00000
     77     -12.4415      2.00000
     78     -12.2922      2.00000
     79     -12.1429      2.00000
     80     -11.9938      2.00000
     81     -11.8448      2.00000
     82     -11.6952      2.00000
     83     -11.5768      2.00000
     84     -11.5457      2.00000
     85     -11.4756      2.00000
     86     -11.3979      2.00000
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     89     -11.2303      2.00000
     90     -11.0958      2.00000
     91     -11.0906      2.00000
     92     -10.9490      2.00000
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     97     -10.7359      2.00000
     98     -10.7143      2.00000
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    220      -4.9606      2.00000
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    244      -2.9924      0.00000
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    246      -2.6160      0.00000
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    248      -2.4646      0.00000
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    250      -2.3499      0.00000
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    270      -1.1080      0.00000
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    300       0.5007      0.00000
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    311       0.9386      0.00000
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    313       0.9898      0.00000
    314       1.0412      0.00000
    315       1.1280      0.00000
    316       1.1390      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
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      1     -24.9625      2.00000
      2     -24.8014      2.00000
      3     -24.7665      2.00000
      4     -24.7123      2.00000
      5     -24.3444      2.00000
      6     -24.2320      2.00000
      7     -24.1001      2.00000
      8     -23.9485      2.00000
      9     -23.7859      2.00000
     10     -23.6425      2.00000
     11     -23.4957      2.00000
     12     -23.3448      2.00000
     13     -23.1954      2.00000
     14     -23.0472      2.00000
     15     -22.8982      2.00000
     16     -22.7488      2.00000
     17     -22.5998      2.00000
     18     -22.4507      2.00000
     19     -22.3015      2.00000
     20     -22.1523      2.00000
     21     -22.0031      2.00000
     22     -21.8539      2.00000
     23     -21.7046      2.00000
     24     -21.5553      2.00000
     25     -21.4061      2.00000
     26     -21.2568      2.00000
     27     -21.1075      2.00000
     28     -20.9582      2.00000
     29     -20.8090      2.00000
     30     -20.6598      2.00000
     31     -20.5104      2.00000
     32     -20.3613      2.00000
     33     -20.2123      2.00000
     34     -20.0628      2.00000
     35     -19.9132      2.00000
     36     -19.7653      2.00000
     37     -19.6168      2.00000
     38     -19.4639      2.00000
     39     -19.3158      2.00000
     40     -19.1771      2.00000
     41     -19.0192      2.00000
     42     -18.8464      2.00000
     43     -18.7421      2.00000
     44     -18.6368      2.00000
     45     -18.3307      2.00000
     46     -18.3096      2.00000
     47     -18.2591      2.00000
     48     -18.1637      2.00000
     49     -16.6713      2.00000
     50     -16.5227      2.00000
     51     -16.4904      2.00000
     52     -16.4299      2.00000
     53     -15.9218      2.00000
     54     -15.8591      2.00000
     55     -15.7238      2.00000
     56     -15.5862      2.00000
     57     -15.3841      2.00000
     58     -15.2523      2.00000
     59     -15.1077      2.00000
     60     -14.9577      2.00000
     61     -14.8034      2.00000
     62     -14.6570      2.00000
     63     -14.5084      2.00000
     64     -14.3588      2.00000
     65     -14.2095      2.00000
     66     -14.0607      2.00000
     67     -13.9115      2.00000
     68     -13.7623      2.00000
     69     -13.6131      2.00000
     70     -13.4639      2.00000
     71     -13.3147      2.00000
     72     -13.1654      2.00000
     73     -13.0161      2.00000
     74     -12.8669      2.00000
     75     -12.7176      2.00000
     76     -12.5683      2.00000
     77     -12.4191      2.00000
     78     -12.2698      2.00000
     79     -12.1205      2.00000
     80     -11.9714      2.00000
     81     -11.8224      2.00000
     82     -11.6728      2.00000
     83     -11.5244      2.00000
     84     -11.5233      2.00000
     85     -11.4382      2.00000
     86     -11.3755      2.00000
     87     -11.3575      2.00000
     88     -11.2532      2.00000
     89     -11.2264      2.00000
     90     -11.1715      2.00000
     91     -11.1408      2.00000
     92     -11.0734      2.00000
     93     -10.9267      2.00000
     94     -10.8537      2.00000
     95     -10.8267      2.00000
     96     -10.7875      2.00000
     97     -10.7824      2.00000
     98     -10.7360      2.00000
     99     -10.6955      2.00000
    100     -10.6672      2.00000
    101     -10.6237      2.00000
    102     -10.5994      2.00000
    103     -10.5381      2.00000
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    105     -10.4535      2.00000
    106     -10.4494      2.00000
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    110     -10.2569      2.00000
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    115     -10.0235      2.00000
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    150      -8.5008      2.00000
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    200      -5.9889      2.00000
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    212      -5.3772      2.00000
    213      -5.3585      2.00000
    214      -5.2847      2.00000
    215      -5.2238      2.00000
    216      -5.1992      2.00000
    217      -5.1573      2.00000
    218      -5.0843      2.00000
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    220      -5.0124      2.00000
    221      -4.9340      2.00000
    222      -4.8961      2.00000
    223      -4.8041      2.00000
    224      -4.7534      2.00000
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    235      -3.8675      2.00000
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    240      -3.7008      1.62337
    241      -3.7007      0.38475
    242      -3.3933      0.00000
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    244      -3.0065      0.00000
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    247      -2.6652      0.00000
    248      -2.6432      0.00000
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    252      -2.2300      0.00000
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    255      -2.0343      0.00000
    256      -1.9076      0.00000
    257      -1.8712      0.00000
    258      -1.7734      0.00000
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    260      -1.6022      0.00000
    261      -1.5761      0.00000
    262      -1.5227      0.00000
    263      -1.4468      0.00000
    264      -1.4236      0.00000
    265      -1.3640      0.00000
    266      -1.2813      0.00000
    267      -1.2738      0.00000
    268      -1.2203      0.00000
    269      -1.1726      0.00000
    270      -1.1250      0.00000
    271      -1.0708      0.00000
    272      -1.0094      0.00000
    273      -0.9732      0.00000
    274      -0.9389      0.00000
    275      -0.9058      0.00000
    276      -0.8228      0.00000
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    278      -0.7026      0.00000
    279      -0.6736      0.00000
    280      -0.6076      0.00000
    281      -0.5243      0.00000
    282      -0.4792      0.00000
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    284      -0.3748      0.00000
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    286      -0.2255      0.00000
    287      -0.1577      0.00000
    288      -0.1338      0.00000
    289      -0.0764      0.00000
    290      -0.0091      0.00000
    291       0.0288      0.00000
    292       0.0729      0.00000
    293       0.1409      0.00000
    294       0.2221      0.00000
    295       0.2446      0.00000
    296       0.2903      0.00000
    297       0.3714      0.00000
    298       0.3936      0.00000
    299       0.4395      0.00000
    300       0.4983      0.00000
    301       0.5207      0.00000
    302       0.5887      0.00000
    303       0.6699      0.00000
    304       0.7379      0.00000
    305       0.7580      0.00000
    306       0.8192      0.00000
    307       0.8870      0.00000
    308       0.9023      0.00000
    309       0.9684      0.00000
    310       0.9881      0.00000
    311       1.0364      0.00000
    312       1.0784      0.00000
    313       1.1177      0.00000
    314       1.1317      0.00000
    315       1.1856      0.00000
    316       1.2270      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9400      2.00000
      2     -24.7707      2.00000
      3     -24.7544      2.00000
      4     -24.7140      2.00000
      5     -24.3250      2.00000
      6     -24.2179      2.00000
      7     -24.0857      2.00000
      8     -23.9344      2.00000
      9     -23.7706      2.00000
     10     -23.6279      2.00000
     11     -23.4811      2.00000
     12     -23.3301      2.00000
     13     -23.1806      2.00000
     14     -23.0326      2.00000
     15     -22.8835      2.00000
     16     -22.7341      2.00000
     17     -22.5851      2.00000
     18     -22.4361      2.00000
     19     -22.2868      2.00000
     20     -22.1376      2.00000
     21     -21.9884      2.00000
     22     -21.8392      2.00000
     23     -21.6899      2.00000
     24     -21.5407      2.00000
     25     -21.3914      2.00000
     26     -21.2421      2.00000
     27     -21.0928      2.00000
     28     -20.9436      2.00000
     29     -20.7943      2.00000
     30     -20.6451      2.00000
     31     -20.4958      2.00000
     32     -20.3466      2.00000
     33     -20.1977      2.00000
     34     -20.0482      2.00000
     35     -19.8985      2.00000
     36     -19.7507      2.00000
     37     -19.6022      2.00000
     38     -19.4491      2.00000
     39     -19.3009      2.00000
     40     -19.1630      2.00000
     41     -19.0048      2.00000
     42     -18.8295      2.00000
     43     -18.7277      2.00000
     44     -18.6260      2.00000
     45     -18.3063      2.00000
     46     -18.2880      2.00000
     47     -18.2644      2.00000
     48     -18.1579      2.00000
     49     -16.6356      2.00000
     50     -16.4858      2.00000
     51     -16.4531      2.00000
     52     -16.3946      2.00000
     53     -15.8840      2.00000
     54     -15.8224      2.00000
     55     -15.6864      2.00000
     56     -15.5494      2.00000
     57     -15.3471      2.00000
     58     -15.2154      2.00000
     59     -15.0707      2.00000
     60     -14.9208      2.00000
     61     -14.7665      2.00000
     62     -14.6201      2.00000
     63     -14.4715      2.00000
     64     -14.3219      2.00000
     65     -14.1726      2.00000
     66     -14.0238      2.00000
     67     -13.8746      2.00000
     68     -13.7254      2.00000
     69     -13.5762      2.00000
     70     -13.4270      2.00000
     71     -13.2777      2.00000
     72     -13.1285      2.00000
     73     -12.9792      2.00000
     74     -12.8300      2.00000
     75     -12.6807      2.00000
     76     -12.5314      2.00000
     77     -12.3822      2.00000
     78     -12.2329      2.00000
     79     -12.0836      2.00000
     80     -11.9345      2.00000
     81     -11.7855      2.00000
     82     -11.6359      2.00000
     83     -11.4874      2.00000
     84     -11.4864      2.00000
     85     -11.4504      2.00000
     86     -11.3771      2.00000
     87     -11.3477      2.00000
     88     -11.3386      2.00000
     89     -11.2620      2.00000
     90     -11.2034      2.00000
     91     -11.1895      2.00000
     92     -11.0803      2.00000
     93     -11.0364      2.00000
     94     -11.0011      2.00000
     95     -10.8897      2.00000
     96     -10.8167      2.00000
     97     -10.7780      2.00000
     98     -10.7506      2.00000
     99     -10.7260      2.00000
    100     -10.6912      2.00000
    101     -10.6540      2.00000
    102     -10.6110      2.00000
    103     -10.5868      2.00000
    104     -10.5512      2.00000
    105     -10.5143      2.00000
    106     -10.4824      2.00000
    107     -10.4164      2.00000
    108     -10.4049      2.00000
    109     -10.3151      2.00000
    110     -10.3048      2.00000
    111     -10.3042      2.00000
    112     -10.2056      2.00000
    113     -10.1915      2.00000
    114     -10.1445      2.00000
    115     -10.1077      2.00000
    116     -10.0634      2.00000
    117      -9.9929      2.00000
    118      -9.9612      2.00000
    119      -9.9171      2.00000
    120      -9.8623      2.00000
    121      -9.8491      2.00000
    122      -9.8198      2.00000
    123      -9.7680      2.00000
    124      -9.6924      2.00000
    125      -9.6855      2.00000
    126      -9.6649      2.00000
    127      -9.6596      2.00000
    128      -9.6144      2.00000
    129      -9.5891      2.00000
    130      -9.5420      2.00000
    131      -9.5122      2.00000
    132      -9.4665      2.00000
    133      -9.3941      2.00000
    134      -9.3648      2.00000
    135      -9.3180      2.00000
    136      -9.2453      2.00000
    137      -9.2165      2.00000
    138      -9.1686      2.00000
    139      -9.0955      2.00000
    140      -9.0666      2.00000
    141      -9.0192      2.00000
    142      -8.9466      2.00000
    143      -8.9175      2.00000
    144      -8.8703      2.00000
    145      -8.7977      2.00000
    146      -8.7687      2.00000
    147      -8.7212      2.00000
    148      -8.6485      2.00000
    149      -8.6196      2.00000
    150      -8.5719      2.00000
    151      -8.4993      2.00000
    152      -8.4703      2.00000
    153      -8.4227      2.00000
    154      -8.3502      2.00000
    155      -8.3212      2.00000
    156      -8.2735      2.00000
    157      -8.2010      2.00000
    158      -8.1721      2.00000
    159      -8.1243      2.00000
    160      -8.0518      2.00000
    161      -8.0228      2.00000
    162      -7.9751      2.00000
    163      -7.9025      2.00000
    164      -7.8736      2.00000
    165      -7.8258      2.00000
    166      -7.7533      2.00000
    167      -7.7244      2.00000
    168      -7.6766      2.00000
    169      -7.6040      2.00000
    170      -7.5751      2.00000
    171      -7.5273      2.00000
    172      -7.4548      2.00000
    173      -7.4259      2.00000
    174      -7.3781      2.00000
    175      -7.3055      2.00000
    176      -7.2766      2.00000
    177      -7.2289      2.00000
    178      -7.1562      2.00000
    179      -7.1273      2.00000
    180      -7.0795      2.00000
    181      -7.0070      2.00000
    182      -6.9781      2.00000
    183      -6.9302      2.00000
    184      -6.8579      2.00000
    185      -6.8289      2.00000
    186      -6.7815      2.00000
    187      -6.7085      2.00000
    188      -6.6796      2.00000
    189      -6.6321      2.00000
    190      -6.5591      2.00000
    191      -6.5302      2.00000
    192      -6.4816      2.00000
    193      -6.4103      2.00000
    194      -6.3812      2.00000
    195      -6.3331      2.00000
    196      -6.2614      2.00000
    197      -6.2324      2.00000
    198      -6.1870      2.00000
    199      -6.1107      2.00000
    200      -6.0821      2.00000
    201      -6.0321      2.00000
    202      -5.9618      2.00000
    203      -5.9326      2.00000
    204      -5.8751      2.00000
    205      -5.8146      2.00000
    206      -5.7845      2.00000
    207      -5.7338      2.00000
    208      -5.6636      2.00000
    209      -5.6354      2.00000
    210      -5.5952      2.00000
    211      -5.5093      2.00000
    212      -5.4823      2.00000
    213      -5.3954      2.00000
    214      -5.3652      2.00000
    215      -5.3322      2.00000
    216      -5.2117      2.00000
    217      -5.2102      2.00000
    218      -5.1753      2.00000
    219      -5.0987      2.00000
    220      -5.0374      2.00000
    221      -5.0172      2.00000
    222      -4.9675      2.00000
    223      -4.9026      2.00000
    224      -4.8741      2.00000
    225      -4.7331      2.00000
    226      -4.7155      2.00000
    227      -4.5521      2.00000
    228      -4.5222      2.00000
    229      -4.5022      2.00000
    230      -4.3902      2.00000
    231      -4.3300      2.00000
    232      -4.2809      2.00000
    233      -4.1927      2.00000
    234      -4.0062      2.00000
    235      -3.9195      2.00000
    236      -3.8589      2.00000
    237      -3.8327      2.00000
    238      -3.8257      2.00000
    239      -3.7683      2.00000
    240      -3.7563      2.07954
    241      -3.7039      1.50231
    242      -3.5675      0.00000
    243      -3.3178      0.00000
    244      -3.2000      0.00000
    245      -3.0528      0.00000
    246      -2.9516      0.00000
    247      -2.8255      0.00000
    248      -2.7316      0.00000
    249      -2.6123      0.00000
    250      -2.5215      0.00000
    251      -2.3958      0.00000
    252      -2.3010      0.00000
    253      -2.2231      0.00000
    254      -2.1173      0.00000
    255      -2.0275      0.00000
    256      -1.9550      0.00000
    257      -1.8805      0.00000
    258      -1.7903      0.00000
    259      -1.7130      0.00000
    260      -1.6810      0.00000
    261      -1.6257      0.00000
    262      -1.5326      0.00000
    263      -1.5001      0.00000
    264      -1.4706      0.00000
    265      -1.3509      0.00000
    266      -1.3132      0.00000
    267      -1.2073      0.00000
    268      -1.1634      0.00000
    269      -1.0560      0.00000
    270      -1.0256      0.00000
    271      -1.0118      0.00000
    272      -0.8993      0.00000
    273      -0.8624      0.00000
    274      -0.8090      0.00000
    275      -0.7481      0.00000
    276      -0.7098      0.00000
    277      -0.5992      0.00000
    278      -0.5609      0.00000
    279      -0.4814      0.00000
    280      -0.4494      0.00000
    281      -0.4117      0.00000
    282      -0.2997      0.00000
    283      -0.2691      0.00000
    284      -0.2614      0.00000
    285      -0.1511      0.00000
    286      -0.1476      0.00000
    287      -0.1124      0.00000
    288      -0.0014      0.00000
    289       0.0363      0.00000
    290       0.0444      0.00000
    291       0.1480      0.00000
    292       0.1683      0.00000
    293       0.1863      0.00000
    294       0.2972      0.00000
    295       0.3074      0.00000
    296       0.3353      0.00000
    297       0.4466      0.00000
    298       0.4840      0.00000
    299       0.4882      0.00000
    300       0.5708      0.00000
    301       0.5959      0.00000
    302       0.6338      0.00000
    303       0.7438      0.00000
    304       0.7476      0.00000
    305       0.7831      0.00000
    306       0.8374      0.00000
    307       0.8944      0.00000
    308       0.9323      0.00000
    309       1.0436      0.00000
    310       1.0815      0.00000
    311       1.0939      0.00000
    312       1.1928      0.00000
    313       1.2307      0.00000
    314       1.2471      0.00000
    315       1.3424      0.00000
    316       1.3622      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  13.922   0.002  -0.002  -0.000  -0.008   0.012   0.000
 13.922  18.521   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 -19.545   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 -19.535
 total augmentation occupancy for first ion, spin component:           1
  8.611  -3.871   0.500  -1.079   0.000   0.091  -0.202   0.000
 -3.871   1.861  -0.317   0.664   0.000  -0.055   0.122   0.000
  0.500  -0.317   1.407  -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   0.005


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


    CHARGE:  cpu time     11.4498: real time     11.5375
    FORLOC:  cpu time      1.0400: real time      1.0465
    FORNL :  cpu time    134.2960: real time    135.6968
    STRESS:  cpu time    709.1762: real time    715.0605
    FORCOR:  cpu time      2.2565: real time      2.2701
    FORHAR:  cpu time      1.4204: real time      1.4289
    MIXING:  cpu time      0.2406: real time      0.2421
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.51254

 E6    (eV) :    -7.1164
 E8    (eV) :    -2.3962
 % E8        : 25.19
    FORVDW:  cpu time      2.0921: real time      2.1082

  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
  Hartree823884.03021824588.58807************     0.00000 -1525.69420    -0.00000
  E(xc)   -1879.13313 -1866.47864 -1820.07989     0.00000   -25.93858     0.00000
  Local  ************************************    -0.00000  6255.44198     0.00000
  n-local  -666.80571  -709.51274  -882.29646     0.07614    96.19753     0.01881
  augment    27.76339    27.45196    25.92464     0.00000     0.83739    -0.00000
  Kinetic  8401.02682  8157.01586  7185.32046    -0.29838   541.34376    -0.10136
  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       1.94176     4.37606     8.05845     0.00000    -3.23384     0.00000
  in kB       0.83970     1.89238     3.48480     0.00000    -1.39844     0.00000
  external pressure =        2.07 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
 -----------------------------------------------------------------------------------------------
   -.479E-15 0.375E+02 -.194E+04   -.701E-14 -.401E+02 0.194E+04   0.431E-18 0.214E+01 -.361E+01   0.316E-13 0.109E-01 0.579E+00
   -.361E-15 0.546E+02 0.103E+04   -.137E-13 -.571E+02 -.102E+04   -.610E-20 0.262E+01 -.582E+01   0.116E-14 0.542E-05 0.122E+01
   0.507E-13 0.547E+02 0.783E+03   -.654E-14 -.571E+02 -.779E+03   -.111E-19 0.262E+01 -.582E+01   -.299E-13 0.223E-03 0.122E+01
   0.786E-16 0.547E+02 0.865E+03   -.108E-13 -.571E+02 -.860E+03   0.755E-20 0.262E+01 -.582E+01   -.335E-13 0.308E-03 0.121E+01
   0.465E-13 0.546E+02 0.619E+03   -.925E-14 -.571E+02 -.615E+03   -.101E-19 0.262E+01 -.582E+01   -.126E-13 0.112E-05 0.121E+01
   0.385E-13 0.492E+02 -.168E+04   -.108E-13 -.517E+02 0.168E+04   0.604E-20 0.261E+01 -.578E+01   -.320E-13 0.443E-01 0.120E+01
   -.509E-14 0.546E+02 0.701E+03   -.111E-13 -.571E+02 -.697E+03   0.124E-19 0.262E+01 -.582E+01   0.185E-13 -.139E-03 0.122E+01
   0.456E-13 0.546E+02 0.455E+03   -.136E-13 -.571E+02 -.451E+03   -.699E-20 0.262E+01 -.582E+01   -.614E-13 0.564E-06 0.121E+01
   0.469E-13 0.546E+02 -.118E+04   -.932E-14 -.571E+02 0.119E+04   0.909E-20 0.262E+01 -.582E+01   0.766E-14 0.661E-03 0.122E+01
   0.161E-14 0.546E+02 0.537E+03   -.781E-14 -.571E+02 -.533E+03   0.729E-20 0.262E+01 -.582E+01   0.861E-13 0.709E-04 0.121E+01
   0.303E-13 0.546E+02 0.291E+03   -.844E-14 -.571E+02 -.287E+03   -.728E-20 0.262E+01 -.582E+01   -.956E-13 0.116E-04 0.121E+01
   -.986E-15 0.546E+02 0.373E+03   -.147E-13 -.571E+02 -.369E+03   0.784E-20 0.262E+01 -.582E+01   -.452E-13 0.147E-04 0.121E+01
   0.373E-13 0.546E+02 0.127E+03   -.139E-13 -.571E+02 -.123E+03   0.590E-20 0.262E+01 -.582E+01   -.113E-14 -.186E-04 0.121E+01
   0.365E-13 0.559E+02 -.151E+04   -.994E-14 -.584E+02 0.152E+04   0.636E-20 0.259E+01 -.575E+01   0.232E-13 -.788E-02 0.120E+01
   0.302E-14 0.546E+02 -.938E+03   -.960E-14 -.571E+02 0.943E+03   -.103E-19 0.262E+01 -.582E+01   0.593E-13 -.130E-03 0.122E+01
   0.116E-16 0.549E+02 -.127E+04   -.844E-14 -.574E+02 0.127E+04   0.127E-19 0.262E+01 -.581E+01   0.149E-13 -.336E-02 0.122E+01
   0.433E-13 0.546E+02 -.366E+02   -.992E-14 -.571E+02 0.413E+02   0.117E-19 0.262E+01 -.582E+01   0.166E-13 0.200E-04 0.121E+01
   -.825E-15 0.546E+02 0.454E+02   -.900E-14 -.571E+02 -.407E+02   0.722E-20 0.262E+01 -.582E+01   0.304E-13 -.150E-05 0.121E+01
   0.364E-13 0.546E+02 -.201E+03   -.973E-14 -.571E+02 0.205E+03   -.300E-20 0.262E+01 -.582E+01   0.272E-13 -.374E-05 0.121E+01
   0.811E-15 0.546E+02 -.119E+03   -.118E-13 -.571E+02 0.123E+03   0.990E-20 0.262E+01 -.582E+01   0.485E-13 -.229E-04 0.121E+01
   0.435E-13 0.546E+02 -.365E+03   -.912E-14 -.571E+02 0.369E+03   -.890E-21 0.262E+01 -.582E+01   0.630E-13 -.295E-05 0.121E+01
   0.518E-13 0.545E+02 -.135E+04   -.145E-13 -.570E+02 0.135E+04   0.263E-20 0.262E+01 -.582E+01   -.313E-13 0.949E-03 0.122E+01
   -.119E-14 0.545E+02 -.110E+04   -.128E-13 -.570E+02 0.111E+04   0.211E-20 0.262E+01 -.582E+01   0.964E-13 0.837E-03 0.122E+01
   0.275E-14 0.546E+02 -.283E+03   -.110E-13 -.571E+02 0.287E+03   0.222E-20 0.262E+01 -.582E+01   0.705E-13 0.396E-04 0.121E+01
   0.415E-13 0.546E+02 -.528E+03   -.101E-13 -.571E+02 0.533E+03   0.975E-20 0.262E+01 -.582E+01   -.878E-13 0.145E-04 0.121E+01
   0.531E-13 0.546E+02 -.856E+03   -.989E-14 -.571E+02 0.861E+03   0.306E-20 0.262E+01 -.582E+01   0.420E-13 0.173E-03 0.122E+01
   -.166E-14 0.546E+02 -.610E+03   -.868E-14 -.571E+02 0.615E+03   0.778E-20 0.262E+01 -.582E+01   -.104E-12 0.254E-04 0.121E+01
   0.342E-15 0.546E+02 -.447E+03   -.160E-13 -.571E+02 0.451E+03   -.502E-20 0.262E+01 -.582E+01   -.284E-13 -.207E-04 0.121E+01
   0.427E-13 0.546E+02 -.692E+03   -.137E-13 -.571E+02 0.697E+03   -.591E-20 0.262E+01 -.582E+01   0.310E-13 -.304E-04 0.122E+01
   -.584E-15 0.546E+02 0.209E+03   -.161E-13 -.571E+02 -.205E+03   0.499E-20 0.262E+01 -.582E+01   -.275E-13 -.370E-06 0.121E+01
   -.183E-14 0.546E+02 -.774E+03   -.156E-13 -.571E+02 0.779E+03   -.824E-20 0.262E+01 -.582E+01   0.350E-13 0.184E-04 0.122E+01
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   -.613E-14 -.573E+02 -.985E+03   -.798E-15 0.728E+02 0.949E+03   0.226E-19 -.153E+02 0.346E+02   0.175E-12 0.439E-03 0.152E+01
   0.556E-13 -.852E+02 -.210E+04   -.107E-14 0.101E+03 0.206E+04   -.123E-17 -.147E+02 0.351E+02   0.565E-13 -.121E-01 0.908E+00
 -----------------------------------------------------------------------------------------------
   0.276E-11 0.518E+03 -.126E+04   0.474E-13 -.327E-12 0.123E-10   0.835E-18 -.498E+03 0.114E+04   -.779E-13 -.751E+00 0.129E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -29.69568     66.53000        -0.000000     -0.581560      1.064847
      0.00000    -14.11917     31.63250        -0.000000     -0.008584      0.068189
      2.00932    -12.81275     34.54063         0.000000     -0.008776      0.068618
      0.00000     -9.77561     33.57125        -0.000000     -0.008903      0.069069
      2.00932     -8.46919     36.47938        -0.000000     -0.008993      0.069291
      2.00932    -20.58425     63.62188        -0.000000     -0.020511      0.084691
      0.00000    -15.84990     35.51000        -0.000000     -0.008989      0.069209
      2.00932    -14.54348     38.41813         0.000000     -0.008919      0.069147
      2.00932    -23.19709     57.80563        -0.000000     -0.008992      0.069528
      0.00000    -11.50633     37.44875         0.000000     -0.008930      0.069098
      2.00932    -10.19991     40.35688        -0.000000     -0.008946      0.069214
      0.00000    -17.58062     39.38750        -0.000000     -0.008941      0.069237
      2.00932    -16.27420     42.29563        -0.000000     -0.008946      0.069183
      2.00932    -24.92782     61.68313        -0.000000     -0.013690      0.084636
      0.00000    -24.50351     54.89750        -0.000000     -0.008924      0.069034
      0.00000    -26.23424     58.77500        -0.000000     -0.009449      0.069571
      2.00932    -11.93064     44.23438        -0.000000     -0.008915      0.069150
      0.00000    -19.31134     43.26500        -0.000000     -0.008939      0.069182
      2.00932    -18.00492     46.17313        -0.000000     -0.008943      0.069135
      0.00000    -14.96778     45.20375         0.000000     -0.008948      0.069132
      2.00932    -13.66136     48.11188         0.000000     -0.008919      0.069164
      2.00932    -18.85353     59.74438        -0.000000     -0.009008      0.068689
      0.00000    -20.15995     56.83625         0.000000     -0.008701      0.068427
      0.00000    -21.04207     47.14250        -0.000000     -0.008883      0.069144
      2.00932    -19.73565     50.05063        -0.000000     -0.008896      0.069148
      2.00932    -21.46637     53.92813        -0.000000     -0.008872      0.068994
      0.00000    -22.77279     51.02000        -0.000000     -0.008880      0.069136
      0.00000    -16.69850     49.08125         0.000000     -0.008920      0.069146
      2.00932    -15.39208     51.98938         0.000000     -0.008876      0.069117
      0.00000    -13.23706     41.32625         0.000000     -0.008944      0.069185
      0.00000    -18.42923     52.95875        -0.000000     -0.008846      0.068994
      0.00000    -21.89067     60.71375         0.000000     -0.007638      0.067020
      2.00932     -9.35131     26.78563         0.000000     -0.020792      0.088269
      2.00932     -5.00775     28.72438        -0.000000     -0.013255      0.075515
      2.00932     -3.27702     24.84688        -0.000000     -0.317442      0.760586
      0.00000    -25.35212     68.46875         0.000000     -0.961439      2.166251
      0.00000    -12.38845     27.75500        -0.000000     -0.013233      0.064261
      0.00000    -23.62140     64.59125        -0.000000     -0.034690      0.124393
      2.00932    -11.08203     30.66313         0.000000     -0.007657      0.066094
      2.00932    -17.12281     55.86688         0.000000     -0.008928      0.068809
      0.00000     -6.31417     25.81625         0.000000     -0.207383      0.431079
      2.00932     -6.73847     32.60188         0.000000     -0.009416      0.070524
      2.00932     -7.62058     22.90813        -0.000000     -0.666296      1.433012
      2.00932    -26.65854     65.56063        -0.000000     -0.108443      0.378793
      0.00000    -27.96496     62.65250        -0.000000     -0.029582      0.100956
      0.00000     -8.04489     29.69375         0.000000     -0.010334      0.075033
      0.00000    -10.65773     23.87750         0.000000     -0.357873      0.847517
      2.00932    -22.31498     67.49938        -0.000000     -0.640131      0.886523
      0.00000    -20.60521     57.83381        -0.000000     -0.053795     -0.179409
      0.00000    -23.21805     52.01756        -0.000000     -0.053151     -0.180784
      0.00000    -19.75660     44.26256        -0.000000     -0.053164     -0.181019
      2.00932    -18.45018     47.17069        -0.000000     -0.053158     -0.180972
      2.00932    -19.29879     60.74194        -0.000000     -0.054651     -0.179739
      2.00932    -21.91163     54.92569         0.000000     -0.053188     -0.180668
      0.00000     -8.49015     30.69131        -0.000000     -0.052065     -0.180028
      0.00000    -15.41304     46.20131        -0.000000     -0.053144     -0.181016
      2.00932    -14.10662     49.10944         0.000000     -0.053175     -0.180939
      2.00932    -12.37590     45.23194        -0.000000     -0.053174     -0.181017
      0.00000    -24.06666     65.58881         0.000000     -0.077055     -0.109654
      0.00000    -21.48733     48.14006        -0.000000     -0.053170     -0.180959
      2.00932    -20.18091     51.04819         0.000000     -0.053174     -0.180788
      2.00932    -22.76024     68.49694        -0.000000      0.134408     -0.488740
      2.00932     -8.06585     23.90569        -0.000000     -0.020915     -0.192916
      0.00000    -30.14094     67.52756        -0.000000      0.158877     -0.518212
      0.00000    -17.14376     50.07881        -0.000000     -0.053185     -0.180862
      2.00932    -15.83735     52.98694         0.000000     -0.053186     -0.180772
      2.00932     -3.72228     25.84444        -0.000000     -0.094869     -0.257424
      0.00000    -25.79738     69.46631        -0.000000      0.115629     -0.580407
      2.00932    -16.71946     43.29319         0.000000     -0.053142     -0.180990
      0.00000    -11.10299     24.87506        -0.000000     -0.118618     -0.228149
      2.00932     -7.18373     33.59944        -0.000000     -0.052868     -0.181210
      2.00932    -11.52729     31.66069         0.000000     -0.053996     -0.178972
      0.00000    -14.56443     32.63006        -0.000000     -0.053554     -0.181302
      2.00932    -13.25802     35.53819        -0.000000     -0.053324     -0.180691
      2.00932    -21.02951     64.61944        -0.000000     -0.044352     -0.196733
      0.00000    -22.33593     61.71131        -0.000000     -0.056898     -0.170511
      0.00000    -12.83371     28.75256         0.000000     -0.056264     -0.178164
      0.00000    -10.22087     34.56881        -0.000000     -0.053157     -0.180448
      2.00932     -8.91445     37.47694         0.000000     -0.053125     -0.180814
      2.00932    -23.64235     58.80319        -0.000000     -0.052081     -0.182274
      0.00000    -28.41022     63.65006        -0.000000     -0.055066     -0.189308
      0.00000    -13.68232     42.32381        -0.000000     -0.053150     -0.180958
      2.00932    -27.10380     66.55819        -0.000000      0.080777     -0.426622
      2.00932    -14.98874     39.41569        -0.000000     -0.053191     -0.180898
      2.00932     -5.45301     29.72194         0.000000     -0.051195     -0.185995
      2.00932    -17.56807     56.86444         0.000000     -0.053409     -0.180600
      0.00000     -6.75943     26.81381        -0.000000     -0.022921     -0.188144
      0.00000    -11.95160     38.44631        -0.000000     -0.053182     -0.180791
      2.00932    -10.64518     41.35444        -0.000000     -0.053159     -0.180951
      2.00932    -25.37308     62.68069        -0.000000     -0.033238     -0.218337
      0.00000    -26.67950     59.77256         0.000000     -0.052979     -0.182279
      0.00000    -18.02588     40.38506        -0.000000     -0.053168     -0.180947
      0.00000    -18.87449     53.95631        -0.000000     -0.053297     -0.180580
      2.00932     -9.79657     27.78319        -0.000000     -0.053290     -0.169211
      0.00000    -16.29516     36.50756         0.000000     -0.053170     -0.180927
      0.00000    -24.94877     55.89506        -0.000000     -0.053054     -0.181030
      0.00000    -27.49218     61.59330        -0.000000      0.077030      0.087760
      2.00932    -22.72432     56.74643         0.000000      0.061041      0.111953
      0.00000    -21.41790     59.65455         0.000000      0.062391      0.108599
      2.00932    -18.38076     58.68518         0.000000      0.061979      0.111260
      2.00932    -24.45504     60.62393        -0.000000      0.057210      0.114929
      0.00000    -23.14862     63.53205         0.000000      0.092577      0.038198
      2.00932    -20.11148     62.56268        -0.000000      0.067889      0.102598
      0.00000    -29.22291     65.47080         0.000000      0.464727     -0.509827
      2.00932    -26.18576     64.50143         0.000000      0.013332      0.141198
      0.00000    -25.76146     57.71580        -0.000000      0.061429      0.111912
      2.00932    -16.65003     54.80768        -0.000000      0.061393      0.112032
      2.00932    -11.45786     43.17518         0.000000      0.061273      0.112340
      2.00932    -20.99360     52.86893         0.000000      0.061295      0.112073
      2.00932    -12.33998     33.48143         0.000000      0.061770      0.111812
      0.00000    -15.37712     34.45080         0.000000      0.061507      0.112360
      2.00932     -6.26569     31.54268        -0.000000      0.060620      0.113562
      0.00000     -9.30284     32.51205        -0.000000      0.060665      0.111841
      2.00932    -10.60926     29.60393         0.000000      0.062054      0.108928
      0.00000    -13.64640     30.57330        -0.000000      0.064037      0.112402
      0.00000    -11.03356     36.38955         0.000000      0.061316      0.112142
      2.00932     -4.53497     27.66518         0.000000      0.064774      0.128208
      2.00932     -8.87853     25.72643        -0.000000      0.060972      0.077189
      0.00000    -11.91568     26.69580        -0.000000      0.076938      0.112375
      2.00932     -2.80425     23.78767         0.000000      0.475232     -0.592800
      0.00000     -5.84139     24.75705         0.000000      0.214197     -0.308807
      2.00932     -7.14781     21.84892        -0.000000      0.684574     -1.300911
      0.00000    -10.18495     22.81830        -0.000000      0.517399     -0.695074
      0.00000     -7.57211     28.63455        -0.000000      0.053861      0.115502
      2.00932     -7.99642     35.42018         0.000000      0.061171      0.112268
      0.00000    -17.10785     38.32830        -0.000000      0.061315      0.112378
      2.00932    -14.07070     37.35893         0.000000      0.061412      0.112271
      0.00000    -24.03074     53.83830        -0.000000      0.061273      0.112114
      2.00932    -14.91931     50.93018         0.000000      0.061276      0.112219
      0.00000    -17.95645     51.89955         0.000000      0.061314      0.112139
      2.00932    -19.26287     48.99143         0.000000      0.061236      0.112230
      0.00000    -22.30001     49.96080         0.000000      0.061246      0.112238
      2.00932    -13.18859     47.05268         0.000000      0.061223      0.112274
      0.00000    -16.22573     48.02205         0.000000      0.061213      0.112258
      2.00932    -17.53215     45.11393        -0.000000      0.061233      0.112287
      0.00000    -20.56929     46.08330         0.000000      0.061260      0.112288
      0.00000    -24.87934     67.40955         0.000000      0.822924     -1.538045
      0.00000    -14.49501     44.14455        -0.000000      0.061235      0.112310
      2.00932    -15.80143     41.23643        -0.000000      0.061266      0.112399
      0.00000    -18.83857     42.20580         0.000000      0.061255      0.112384
      2.00932     -9.72714     39.29768         0.000000      0.061280      0.112357
      0.00000    -12.76428     40.26705        -0.000000      0.061294      0.112368
      0.00000    -19.68718     55.77705        -0.000000      0.061496      0.111699
      2.00932    -21.84220     66.44018        -0.000000      0.468049     -0.344972
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     19.579001      8.695071


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -962.02358516 eV

  energy  without entropy=     -962.02358516  energy(sigma->0) =     -962.02358516
 


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


    POTLOK:  cpu time      1.5658: real time      1.5759


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


 writing wavefunctions
     LOOP+:  cpu time  26210.2134: real time  26423.7069
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0001: real time      0.0001
 BZINTS: Fermi energy:   -3.701059;  480.000000 electrons
         Band energy:-0.550299E+04;  BLOECHL correction:   -0.002452

 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):    26411.322
                            User time (sec):    26173.587
                          System time (sec):      237.736
                         Elapsed time (sec):    26628.035
  
                   Maximum memory used (kb):     1967500.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     10549581
                          Major page faults:          288
                 Voluntary context switches:         1683
