 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  20:40:10
 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
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.151  0.015-  70 1.09  92 1.16
   2  0.000  0.581  0.015-  45 1.09 116 1.16
   3  0.500  0.491  0.515-  42 1.09  90 1.16
   4  0.500  0.814  0.515-  61 1.09  88 1.16
   5  0.000  0.796  0.015-  62 1.09  82 1.16
   6  0.000  0.330  0.015-  67 1.09 102 1.16
   7  0.500  0.348  0.515-  68 1.09 103 1.16
   8  0.500  0.563  0.515-  55 1.09 115 1.16
   9  0.000  0.545  0.015-  50 1.09 114 1.16
  10  0.000  0.724  0.015-  54 1.09  83 1.16
  11  0.500  0.312  0.515-  66 1.09 101 1.16
  12  0.000  0.366  0.015-  71 1.09 104 1.16
  13  0.500  0.742  0.515-  41 1.09  81 1.16
  14  0.500  0.527  0.515-  46 1.09 113 1.16
  15  0.000  0.401  0.015-  56 1.09 106 1.16
  16  0.500  0.419  0.515-  76 1.09 107 1.16
  17  0.000  0.509  0.015-  47 1.09 112 1.16
  18  0.500  0.778  0.515-  73 1.09  86 1.16
  19  0.000  0.760  0.015-  74 1.09  87 1.16
  20  0.000  0.437  0.015-  77 1.09 108 1.16
  21  0.500  0.455  0.515-  78 1.09 109 1.16
  22  0.500  0.384  0.515-  72 1.09 105 1.16
  23  0.000  0.294  0.015-  57 1.09 100 1.16
  24  0.000  0.473  0.015-  43 1.09 110 1.16
  25  0.500  0.240  0.515-  80 1.09  97 1.16
  26  0.500  0.204  0.515-  58 1.09  95 1.16
  27  0.500  0.706  0.515-  52 1.09  85 1.16
  28  0.000  0.652  0.015-  44 1.09 119 1.16
  29  0.500  0.599  0.515-  53 1.09 117 1.16
  30  0.500  0.670  0.515-  75 1.09  89 1.16
  31  0.500  0.849  0.515-  65 1.09 120 1.16
  32  0.000  0.831  0.015-  64 1.09 111 1.16
  33  0.000  0.222  0.015-  79 1.09  96 1.16
  34  0.000  0.186  0.015-  63 1.09  94 1.16
  35  0.000  0.688  0.015-  51 1.09  84 1.16
  36  0.500  0.169  0.515-  69 1.09  93 1.16
  37  0.500  0.634  0.515-  48 1.09  91 1.16
  38  0.000  0.616  0.015-  49 1.09 118 1.16
  39  0.000  0.258  0.015-  59 1.09  98 1.16
  40  0.500  0.276  0.515-  60 1.09  99 1.16
  41  0.500  0.742  0.772-  13 1.09
  42  0.500  0.491  0.772-   3 1.09
  43  0.000  0.473  0.272-  24 1.09
  44  0.000  0.652  0.272-  28 1.09
  45  0.000  0.581  0.272-   2 1.09
  46  0.500  0.527  0.772-  14 1.09
  47  0.000  0.509  0.272-  17 1.09
  48  0.500  0.634  0.772-  37 1.09
  49  0.000  0.616  0.272-  38 1.09
  50  0.000  0.545  0.272-   9 1.09
  51  0.000  0.688  0.272-  35 1.09
  52  0.500  0.706  0.772-  27 1.09
  53  0.500  0.599  0.772-  29 1.09
  54  0.000  0.724  0.272-  10 1.09
  55  0.500  0.563  0.772-   8 1.09
  56  0.000  0.401  0.272-  15 1.09
  57  0.000  0.294  0.272-  23 1.09
  58  0.500  0.204  0.772-  26 1.09
  59  0.000  0.258  0.272-  39 1.09
  60  0.500  0.276  0.772-  40 1.09
  61  0.500  0.814  0.772-   4 1.09
  62  0.000  0.796  0.272-   5 1.09
  63  0.000  0.186  0.272-  34 1.09
  64  0.000  0.831  0.272-  32 1.09
  65  0.500  0.849  0.772-  31 1.09
  66  0.500  0.312  0.772-  11 1.09
  67  0.000  0.330  0.272-   6 1.09
  68  0.500  0.348  0.772-   7 1.09
  69  0.500  0.169  0.772-  36 1.09
  70  0.000  0.151  0.272-   1 1.09
  71  0.000  0.366  0.272-  12 1.09
  72  0.500  0.384  0.772-  22 1.09
  73  0.500  0.778  0.772-  18 1.09
  74  0.000  0.760  0.272-  19 1.09
  75  0.500  0.670  0.772-  30 1.09
  76  0.500  0.419  0.772-  16 1.09
  77  0.000  0.437  0.272-  20 1.09
  78  0.500  0.455  0.772-  21 1.09
  79  0.000  0.222  0.272-  33 1.09
  80  0.500  0.240  0.772-  25 1.09
  81  0.500  0.742  0.241-  13 1.16
  82  0.000  0.796  0.741-   5 1.16
  83  0.000  0.724  0.741-  10 1.16
  84  0.000  0.688  0.741-  35 1.16
  85  0.500  0.706  0.241-  27 1.16
  86  0.500  0.778  0.241-  18 1.16
  87  0.000  0.760  0.741-  19 1.16
  88  0.500  0.814  0.241-   4 1.16
  89  0.500  0.670  0.241-  30 1.16
  90  0.500  0.491  0.241-   3 1.16
  91  0.500  0.634  0.241-  37 1.16
  92  0.000  0.151  0.741-   1 1.16
  93  0.500  0.169  0.241-  36 1.16
  94  0.000  0.186  0.741-  34 1.16
  95  0.500  0.204  0.241-  26 1.16
  96  0.000  0.222  0.741-  33 1.16
  97  0.500  0.240  0.241-  25 1.16
  98  0.000  0.258  0.741-  39 1.16
  99  0.500  0.276  0.241-  40 1.16
 100  0.000  0.294  0.741-  23 1.16
 101  0.500  0.312  0.241-  11 1.16
 102  0.000  0.330  0.741-   6 1.16
 103  0.500  0.348  0.241-   7 1.16
 104  0.000  0.366  0.741-  12 1.16
 105  0.500  0.384  0.241-  22 1.16
 106  0.000  0.401  0.741-  15 1.16
 107  0.500  0.419  0.241-  16 1.16
 108  0.000  0.437  0.741-  20 1.16
 109  0.500  0.455  0.241-  21 1.16
 110  0.000  0.473  0.741-  24 1.16
 111  0.000  0.831  0.741-  32 1.16
 112  0.000  0.509  0.741-  17 1.16
 113  0.500  0.527  0.241-  14 1.16
 114  0.000  0.545  0.741-   9 1.16
 115  0.500  0.563  0.241-   8 1.16
 116  0.000  0.581  0.741-   2 1.16
 117  0.500  0.599  0.241-  29 1.16
 118  0.000  0.616  0.741-  38 1.16
 119  0.000  0.652  0.741-  28 1.16
 120  0.500  0.849  0.241-  31 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.0566344663
 C/A-ratio  =    33.0345879661
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (   0.0000000000, 132.7537882890,   0.0000000000)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2265.3106

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000132.753788289  0.000000000     0.000000000  0.007532742  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062132.753788289  4.246223031     0.248841019  0.007532742  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.150654834  0.014532289
     0.000000000  0.580618115  0.014532289
     0.500000000  0.491042432  0.514532289
     0.500000000  0.813514892  0.514532289
     0.000000000  0.795599755  0.014532289
     0.000000000  0.329806201  0.014532289
     0.500000000  0.347721338  0.514532289
     0.500000000  0.562702978  0.514532289
     0.000000000  0.544787842  0.014532289
     0.000000000  0.723939209  0.014532289
     0.500000000  0.311891065  0.514532289
     0.000000000  0.365636475  0.014532289
     0.500000000  0.741854345  0.514532289
     0.500000000  0.526872705  0.514532289
     0.000000000  0.401466748  0.014532289
     0.500000000  0.419381885  0.514532289
     0.000000000  0.508957568  0.014532289
     0.500000000  0.777684619  0.514532289
     0.000000000  0.759769482  0.014532289
     0.000000000  0.437297022  0.014532289
     0.500000000  0.455212158  0.514532289
     0.500000000  0.383551611  0.514532289
     0.000000000  0.293975928  0.014532289
     0.000000000  0.473127295  0.014532289
     0.500000000  0.240230518  0.514532289
     0.500000000  0.204400245  0.514532289
     0.500000000  0.706024072  0.514532289
     0.000000000  0.652278662  0.014532289
     0.500000000  0.598533252  0.514532289
     0.500000000  0.670193799  0.514532289
     0.500000000  0.849345166  0.514532289
     0.000000000  0.831430029  0.014532289
     0.000000000  0.222315381  0.014532289
     0.000000000  0.186485108  0.014532289
     0.000000000  0.688108935  0.014532289
     0.500000000  0.168569971  0.514532289
     0.500000000  0.634363525  0.514532289
     0.000000000  0.616448389  0.014532289
     0.000000000  0.258145655  0.014532289
     0.500000000  0.276060791  0.514532289
     0.500000000  0.741854345  0.771801134
     0.500000000  0.491042432  0.771801134
     0.000000000  0.473127295  0.271801134
     0.000000000  0.652278662  0.271801134
     0.000000000  0.580618115  0.271801134
     0.500000000  0.526872705  0.771801134
     0.000000000  0.508957568  0.271801134
     0.500000000  0.634363525  0.771801134
     0.000000000  0.616448389  0.271801134
     0.000000000  0.544787842  0.271801134
     0.000000000  0.688108935  0.271801134
     0.500000000  0.706024072  0.771801134
     0.500000000  0.598533252  0.771801134
     0.000000000  0.723939209  0.271801134
     0.500000000  0.562702978  0.771801134
     0.000000000  0.401466748  0.271801134
     0.000000000  0.293975928  0.271801134
     0.500000000  0.204400245  0.771801134
     0.000000000  0.258145655  0.271801134
     0.500000000  0.276060791  0.771801134
     0.500000000  0.813514892  0.771801134
     0.000000000  0.795599755  0.271801134
     0.000000000  0.186485108  0.271801134
     0.000000000  0.831430029  0.271801134
     0.500000000  0.849345166  0.771801134
     0.500000000  0.311891065  0.771801134
     0.000000000  0.329806201  0.271801134
     0.500000000  0.347721338  0.771801134
     0.500000000  0.168569971  0.771801134
     0.000000000  0.150654834  0.271801134
     0.000000000  0.365636475  0.271801134
     0.500000000  0.383551611  0.771801134
     0.500000000  0.777684619  0.771801134
     0.000000000  0.759769482  0.271801134
     0.500000000  0.670193799  0.771801134
     0.500000000  0.419381885  0.771801134
     0.000000000  0.437297022  0.271801134
     0.500000000  0.455212158  0.771801134
     0.000000000  0.222315381  0.271801134
     0.500000000  0.240230518  0.771801134
     0.500000000  0.741854345  0.241366530
     0.000000000  0.795599755  0.741366530
     0.000000000  0.723939209  0.741366530
     0.000000000  0.688108935  0.741366530
     0.500000000  0.706024072  0.241366530
     0.500000000  0.777684619  0.241366530
     0.000000000  0.759769482  0.741366530
     0.500000000  0.813514892  0.241366530
     0.500000000  0.670193799  0.241366530
     0.500000000  0.491042432  0.241366530
     0.500000000  0.634363525  0.241366530
     0.000000000  0.150654834  0.741366530
     0.500000000  0.168569971  0.241366530
     0.000000000  0.186485108  0.741366530
     0.500000000  0.204400245  0.241366530
     0.000000000  0.222315381  0.741366530
     0.500000000  0.240230518  0.241366530
     0.000000000  0.258145655  0.741366530
     0.500000000  0.276060791  0.241366530
     0.000000000  0.293975928  0.741366530
     0.500000000  0.311891065  0.241366530
     0.000000000  0.329806201  0.741366530
     0.500000000  0.347721338  0.241366530
     0.000000000  0.365636475  0.741366530
     0.500000000  0.383551611  0.241366530
     0.000000000  0.401466748  0.741366530
     0.500000000  0.419381885  0.241366530
     0.000000000  0.437297022  0.741366530
     0.500000000  0.455212158  0.241366530
     0.000000000  0.473127295  0.741366530
     0.000000000  0.831430029  0.741366530
     0.000000000  0.508957568  0.741366530
     0.500000000  0.526872705  0.241366530
     0.000000000  0.544787842  0.741366530
     0.500000000  0.562702978  0.241366530
     0.000000000  0.580618115  0.741366530
     0.500000000  0.598533252  0.241366530
     0.000000000  0.616448389  0.741366530
     0.000000000  0.652278662  0.741366530
     0.500000000  0.849345166  0.241366530

  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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.007532742  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.049768204  0.007532742  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      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  0.000000  0.047101      2.000000
  0.049768  0.000000  0.047101      4.000000
  0.099536  0.000000  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.049768  0.000000  0.094201      4.000000
  0.099536  0.000000  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    264
   number of dos      NEDOS =    301   number of ions     NIONS =    120
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12464
   dimension x,y,z NGX =    40 NGY = 1344 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF= 2688 NGZF=   84
   support grid    NGXF=    80 NGYF= 2688 NGZF=   84
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.83, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.66, 32.89 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.   9.83324.73 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     400.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.95E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      18.88       127.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.918443  1.735606 11.477027  0.843538
  Thomas-Fermi vector in A             =   2.043525
 
 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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           64
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2265.31
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000132.753788289  0.000000000     0.000000000  0.007532742  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062132.753788289  4.246223031     0.248841019  0.007532742  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2265.31
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000132.753788289  0.000000000     0.000000000  0.007532742  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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  0.00000000  0.04710068       0.080
   0.04976820  0.00000000  0.04710068       0.160
   0.09953641  0.00000000  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.04976820  0.00000000  0.09420136       0.160
   0.09953641  0.00000000  0.09420136       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  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.15065483  0.01453229
   0.00000000  0.58061812  0.01453229
   0.50000000  0.49104243  0.51453229
   0.50000000  0.81351489  0.51453229
   0.00000000  0.79559976  0.01453229
   0.00000000  0.32980620  0.01453229
   0.50000000  0.34772134  0.51453229
   0.50000000  0.56270298  0.51453229
   0.00000000  0.54478784  0.01453229
   0.00000000  0.72393921  0.01453229
   0.50000000  0.31189106  0.51453229
   0.00000000  0.36563647  0.01453229
   0.50000000  0.74185435  0.51453229
   0.50000000  0.52687271  0.51453229
   0.00000000  0.40146675  0.01453229
   0.50000000  0.41938188  0.51453229
   0.00000000  0.50895757  0.01453229
   0.50000000  0.77768462  0.51453229
   0.00000000  0.75976948  0.01453229
   0.00000000  0.43729702  0.01453229
   0.50000000  0.45521216  0.51453229
   0.50000000  0.38355161  0.51453229
   0.00000000  0.29397593  0.01453229
   0.00000000  0.47312729  0.01453229
   0.50000000  0.24023052  0.51453229
   0.50000000  0.20440024  0.51453229
   0.50000000  0.70602407  0.51453229
   0.00000000  0.65227866  0.01453229
   0.50000000  0.59853325  0.51453229
   0.50000000  0.67019380  0.51453229
   0.50000000  0.84934517  0.51453229
   0.00000000  0.83143003  0.01453229
   0.00000000  0.22231538  0.01453229
   0.00000000  0.18648511  0.01453229
   0.00000000  0.68810894  0.01453229
   0.50000000  0.16856997  0.51453229
   0.50000000  0.63436353  0.51453229
   0.00000000  0.61644839  0.01453229
   0.00000000  0.25814565  0.01453229
   0.50000000  0.27606079  0.51453229
   0.50000000  0.74185435  0.77180113
   0.50000000  0.49104243  0.77180113
   0.00000000  0.47312729  0.27180113
   0.00000000  0.65227866  0.27180113
   0.00000000  0.58061812  0.27180113
   0.50000000  0.52687271  0.77180113
   0.00000000  0.50895757  0.27180113
   0.50000000  0.63436353  0.77180113
   0.00000000  0.61644839  0.27180113
   0.00000000  0.54478784  0.27180113
   0.00000000  0.68810894  0.27180113
   0.50000000  0.70602407  0.77180113
   0.50000000  0.59853325  0.77180113
   0.00000000  0.72393921  0.27180113
   0.50000000  0.56270298  0.77180113
   0.00000000  0.40146675  0.27180113
   0.00000000  0.29397593  0.27180113
   0.50000000  0.20440024  0.77180113
   0.00000000  0.25814565  0.27180113
   0.50000000  0.27606079  0.77180113
   0.50000000  0.81351489  0.77180113
   0.00000000  0.79559976  0.27180113
   0.00000000  0.18648511  0.27180113
   0.00000000  0.83143003  0.27180113
   0.50000000  0.84934517  0.77180113
   0.50000000  0.31189106  0.77180113
   0.00000000  0.32980620  0.27180113
   0.50000000  0.34772134  0.77180113
   0.50000000  0.16856997  0.77180113
   0.00000000  0.15065483  0.27180113
   0.00000000  0.36563647  0.27180113
   0.50000000  0.38355161  0.77180113
   0.50000000  0.77768462  0.77180113
   0.00000000  0.75976948  0.27180113
   0.50000000  0.67019380  0.77180113
   0.50000000  0.41938188  0.77180113
   0.00000000  0.43729702  0.27180113
   0.50000000  0.45521216  0.77180113
   0.00000000  0.22231538  0.27180113
   0.50000000  0.24023052  0.77180113
   0.50000000  0.74185435  0.24136653
   0.00000000  0.79559976  0.74136653
   0.00000000  0.72393921  0.74136653
   0.00000000  0.68810894  0.74136653
   0.50000000  0.70602407  0.24136653
   0.50000000  0.77768462  0.24136653
   0.00000000  0.75976948  0.74136653
   0.50000000  0.81351489  0.24136653
   0.50000000  0.67019380  0.24136653
   0.50000000  0.49104243  0.24136653
   0.50000000  0.63436353  0.24136653
   0.00000000  0.15065483  0.74136653
   0.50000000  0.16856997  0.24136653
   0.00000000  0.18648511  0.74136653
   0.50000000  0.20440024  0.24136653
   0.00000000  0.22231538  0.74136653
   0.50000000  0.24023052  0.24136653
   0.00000000  0.25814565  0.74136653
   0.50000000  0.27606079  0.24136653
   0.00000000  0.29397593  0.74136653
   0.50000000  0.31189106  0.24136653
   0.00000000  0.32980620  0.74136653
   0.50000000  0.34772134  0.24136653
   0.00000000  0.36563647  0.74136653
   0.50000000  0.38355161  0.24136653
   0.00000000  0.40146675  0.74136653
   0.50000000  0.41938188  0.24136653
   0.00000000  0.43729702  0.74136653
   0.50000000  0.45521216  0.24136653
   0.00000000  0.47312729  0.74136653
   0.00000000  0.83143003  0.74136653
   0.00000000  0.50895757  0.74136653
   0.50000000  0.52687271  0.24136653
   0.00000000  0.54478784  0.74136653
   0.50000000  0.56270298  0.24136653
   0.00000000  0.58061812  0.74136653
   0.50000000  0.59853325  0.24136653
   0.00000000  0.61644839  0.74136653
   0.00000000  0.65227866  0.74136653
   0.50000000  0.84934517  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 20.00000000  0.06170734
   0.00000000 77.07925433  0.06170734
   2.00931503 65.18774301  2.18481886
   2.00931503107.99718376  2.18481886
   0.00000000105.61888150  0.06170734
   0.00000000 43.78302264  0.06170734
   2.00931503 46.16132490  2.18481886
   2.00931503 74.70095207  2.18481886
   0.00000000 72.32264980  0.06170734
   0.00000000 96.10567244  0.06170734
   2.00931503 41.40472037  2.18481886
   0.00000000 48.53962717  0.06170734
   2.00931503 98.48397471  2.18481886
   2.00931503 69.94434754  2.18481886
   0.00000000 53.29623169  0.06170734
   2.00931503 55.67453396  2.18481886
   0.00000000 67.56604528  0.06170734
   2.00931503103.24057923  2.18481886
   0.00000000100.86227697  0.06170734
   0.00000000 58.05283622  0.06170734
   2.00931503 60.43113848  2.18481886
   2.00931503 50.91792943  2.18481886
   0.00000000 39.02641811  0.06170734
   0.00000000 62.80944075  0.06170734
   2.00931503 31.89151132  2.18481886
   2.00931503 27.13490679  2.18481886
   2.00931503 93.72737018  2.18481886
   0.00000000 86.59246339  0.06170734
   2.00931503 79.45755660  2.18481886
   2.00931503 88.97076565  2.18481886
   2.00931503112.75378829  2.18481886
   0.00000000110.37548603  0.06170734
   0.00000000 29.51320906  0.06170734
   0.00000000 24.75660453  0.06170734
   0.00000000 91.34906791  0.06170734
   2.00931503 22.37830226  2.18481886
   2.00931503 84.21416112  2.18481886
   0.00000000 81.83585886  0.06170734
   0.00000000 34.26981358  0.06170734
   2.00931503 36.64811585  2.18481886
   2.00931503 98.48397471  3.27723975
   2.00931503 65.18774301  3.27723975
   0.00000000 62.80944075  1.15412824
   0.00000000 86.59246339  1.15412824
   0.00000000 77.07925433  1.15412824
   2.00931503 69.94434754  3.27723975
   0.00000000 67.56604528  1.15412824
   2.00931503 84.21416112  3.27723975
   0.00000000 81.83585886  1.15412824
   0.00000000 72.32264980  1.15412824
   0.00000000 91.34906791  1.15412824
   2.00931503 93.72737018  3.27723975
   2.00931503 79.45755660  3.27723975
   0.00000000 96.10567244  1.15412824
   2.00931503 74.70095207  3.27723975
   0.00000000 53.29623169  1.15412824
   0.00000000 39.02641811  1.15412824
   2.00931503 27.13490679  3.27723975
   0.00000000 34.26981358  1.15412824
   2.00931503 36.64811585  3.27723975
   2.00931503107.99718376  3.27723975
   0.00000000105.61888150  1.15412824
   0.00000000 24.75660453  1.15412824
   0.00000000110.37548603  1.15412824
   2.00931503112.75378829  3.27723975
   2.00931503 41.40472037  3.27723975
   0.00000000 43.78302264  1.15412824
   2.00931503 46.16132490  3.27723975
   2.00931503 22.37830226  3.27723975
   0.00000000 20.00000000  1.15412824
   0.00000000 48.53962717  1.15412824
   2.00931503 50.91792943  3.27723975
   2.00931503103.24057923  3.27723975
   0.00000000100.86227697  1.15412824
   2.00931503 88.97076565  3.27723975
   2.00931503 55.67453396  3.27723975
   0.00000000 58.05283622  1.15412824
   2.00931503 60.43113848  3.27723975
   0.00000000 29.51320906  1.15412824
   2.00931503 31.89151132  3.27723975
   2.00931503 98.48397471  1.02489612
   0.00000000105.61888150  3.14800763
   0.00000000 96.10567244  3.14800763
   0.00000000 91.34906791  3.14800763
   2.00931503 93.72737018  1.02489612
   2.00931503103.24057923  1.02489612
   0.00000000100.86227697  3.14800763
   2.00931503107.99718376  1.02489612
   2.00931503 88.97076565  1.02489612
   2.00931503 65.18774301  1.02489612
   2.00931503 84.21416112  1.02489612
   0.00000000 20.00000000  3.14800763
   2.00931503 22.37830226  1.02489612
   0.00000000 24.75660453  3.14800763
   2.00931503 27.13490679  1.02489612
   0.00000000 29.51320906  3.14800763
   2.00931503 31.89151132  1.02489612
   0.00000000 34.26981358  3.14800763
   2.00931503 36.64811585  1.02489612
   0.00000000 39.02641811  3.14800763
   2.00931503 41.40472037  1.02489612
   0.00000000 43.78302264  3.14800763
   2.00931503 46.16132490  1.02489612
   0.00000000 48.53962717  3.14800763
   2.00931503 50.91792943  1.02489612
   0.00000000 53.29623169  3.14800763
   2.00931503 55.67453396  1.02489612
   0.00000000 58.05283622  3.14800763
   2.00931503 60.43113848  1.02489612
   0.00000000 62.80944075  3.14800763
   0.00000000110.37548603  3.14800763
   0.00000000 67.56604528  3.14800763
   2.00931503 69.94434754  1.02489612
   0.00000000 72.32264980  3.14800763
   2.00931503 74.70095207  1.02489612
   0.00000000 77.07925433  3.14800763
   2.00931503 79.45755660  1.02489612
   0.00000000 81.83585886  3.14800763
   0.00000000 86.59246339  3.14800763
   2.00931503112.75378829  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  138955
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  139000
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  139156
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  138917
 k-point   5 :   0.2000 0.0000 0.2000  plane waves:  138898
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:  139021
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  138646
 k-point   8 :   0.2000 0.0000 0.4000  plane waves:  138598
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:  138884

 maximum and minimum number of plane-waves per node :     34839    34624

 maximum number of plane-waves:    139156
 maximum index in each direction: 
   IXMAX=    9   IYMAX=  324   IZMAX=   10
   IXMIN=  -10   IYMIN= -324   IZMIN=  -10


 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   641853. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     126935. kBytes
   fftplans  :      55773. kBytes
   grid      :      96337. kBytes
   one-center:         92. kBytes
   wavefun   :     332716. kBytes
 
     INWAV:  cpu time     15.3078: real time     15.3868
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY =649   NGZ = 21
  (NGX  = 80   NGY  =***   NGZ  = 84)
  gives a total of 258951 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     400.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          862 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 8x 1x 7
 Maximum number of reciprocal cells 1x23x 1

    FEWALD:  cpu time      0.0053: real time      0.0053


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




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


    POTLOK:  cpu time      0.8356: real time      0.8565
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time    207.5107: real time    209.2396
       DOS:  cpu time      0.0020: real time      0.0022
    CHARGE:  cpu time      5.0379: real time      5.0703
    MIXING:  cpu time      0.0351: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time    213.4342: real time    215.2169

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.8721543E+03  (-0.2791601E+02)
 number of electron     400.0000009 magnetization 
 augmentation part       13.6406167 magnetization 

 Broyden mixing:
  rms(total) = 0.52544E+01    rms(broyden)= 0.52544E+01
  rms(prec ) = 0.52627E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -759912.66742270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1355.26702697
  PAW double counting   =     12623.55221712   -12694.32292450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5206.35359952
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.15431994 eV

  energy without entropy =     -872.15431994  energy(sigma->0) =     -872.15431994


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




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


    POTLOK:  cpu time      0.8529: real time      0.8575
    SETDIJ:  cpu time      0.0091: real time      0.0093
     EDDAV:  cpu time    207.6505: real time    209.3629
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      5.0794: real time      5.1190
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time    213.6269: real time    215.3838

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.6046622E+02  (-0.1204808E+02)
 number of electron     400.0000006 magnetization 
 augmentation part       12.4059658 magnetization 

 Broyden mixing:
  rms(total) = 0.28622E+01    rms(broyden)= 0.28622E+01
  rms(prec ) = 0.28650E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4667
  1.4667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760540.97141722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1396.71345834
  PAW double counting   =     20018.30339816   -20096.82740596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4551.27652096
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -811.68810493 eV

  energy without entropy =     -811.68810493  energy(sigma->0) =     -811.68810493


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




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


    POTLOK:  cpu time      0.8486: real time      0.8544
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    213.9056: real time    215.6823
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      5.0900: real time      5.1220
    MIXING:  cpu time      0.0332: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time    219.8888: real time    221.7035

 eigenvalue-minimisations  :  5336
 total energy-change (2. order) : 0.1157854E+02  (-0.3972841E+01)
 number of electron     400.0000007 magnetization 
 augmentation part       12.2535924 magnetization 

 Broyden mixing:
  rms(total) = 0.12570E+01    rms(broyden)= 0.12570E+01
  rms(prec ) = 0.12576E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5264
  0.9964  2.0564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760869.23033743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1419.43731052
  PAW double counting   =     28816.35486048   -28899.41346219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4229.62832282
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -800.10956875 eV

  energy without entropy =     -800.10956875  energy(sigma->0) =     -800.10956875


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




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


    POTLOK:  cpu time      0.8452: real time      0.8500
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    225.9616: real time    227.8295
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      5.0511: real time      5.0853
    MIXING:  cpu time      0.0318: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time    231.9001: real time    233.8076

 eigenvalue-minimisations  :  5776
 total energy-change (2. order) : 0.2905605E+00  (-0.5396582E+00)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8399479 magnetization 

 Broyden mixing:
  rms(total) = 0.38979E+00    rms(broyden)= 0.38979E+00
  rms(prec ) = 0.39011E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4671
  2.1316  0.8846  1.3851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760970.26485096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1427.20355246
  PAW double counting   =     34617.68114796   -34702.21834688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4134.59089358
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.81900830 eV

  energy without entropy =     -799.81900830  energy(sigma->0) =     -799.81900830


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




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


    POTLOK:  cpu time      0.8402: real time      0.8445
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    219.5697: real time    221.4485
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      5.0928: real time      5.1252
    MIXING:  cpu time      0.0336: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time    225.5476: real time    227.4632

 eigenvalue-minimisations  :  5576
 total energy-change (2. order) : 0.9147858E-01  (-0.5652143E-01)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8212158 magnetization 

 Broyden mixing:
  rms(total) = 0.12134E+00    rms(broyden)= 0.12134E+00
  rms(prec ) = 0.12147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4556
  2.2483  1.5800  0.9970  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760951.43016130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.34147495
  PAW double counting   =     35832.90608691   -35916.76480020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4153.15051277
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.72752971 eV

  energy without entropy =     -799.72752971  energy(sigma->0) =     -799.72752971


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




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


    POTLOK:  cpu time      0.8384: real time      0.8429
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time    232.7859: real time    234.7377
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.0466: real time      5.0799
    MIXING:  cpu time      0.0358: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time    238.7177: real time    240.7075

 eigenvalue-minimisations  :  5944
 total energy-change (2. order) :-0.9959680E-02  (-0.7675182E-02)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8533104 magnetization 

 Broyden mixing:
  rms(total) = 0.49089E-01    rms(broyden)= 0.49089E-01
  rms(prec ) = 0.49215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
  2.2268  1.6058  1.6058  0.8932  0.8932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760951.25146526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.40269080
  PAW double counting   =     36185.95936924   -36269.51858412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4153.69988276
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73748939 eV

  energy without entropy =     -799.73748939  energy(sigma->0) =     -799.73748939


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




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


    POTLOK:  cpu time      0.8422: real time      0.8479
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    228.1299: real time    230.0585
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      5.0959: real time      5.1311
    MIXING:  cpu time      0.0342: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time    234.1127: real time    236.0823

 eigenvalue-minimisations  :  5784
 total energy-change (2. order) :-0.2505303E-02  (-0.6227351E-03)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8497964 magnetization 

 Broyden mixing:
  rms(total) = 0.23474E-01    rms(broyden)= 0.23474E-01
  rms(prec ) = 0.23665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5340
  2.5212  2.2858  1.4744  0.9326  0.9326  1.0573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760957.57349929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.71693466
  PAW double counting   =     36149.33289516   -36232.82578900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4147.76091892
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73999469 eV

  energy without entropy =     -799.73999469  energy(sigma->0) =     -799.73999469


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




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


    POTLOK:  cpu time      0.8470: real time      0.8516
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    233.2917: real time    235.2623
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      5.0615: real time      5.0950
    MIXING:  cpu time      0.0342: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time    239.2452: real time    241.2541

 eigenvalue-minimisations  :  5944
 total energy-change (2. order) :-0.7215610E-03  (-0.1640761E-03)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8488940 magnetization 

 Broyden mixing:
  rms(total) = 0.49893E-02    rms(broyden)= 0.49892E-02
  rms(prec ) = 0.56588E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4986
  2.7029  2.3144  1.3749  1.3749  0.8990  0.9119  0.9119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760961.82083910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.84843088
  PAW double counting   =     36146.96386256   -36230.36797949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4143.73457381
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74071626 eV

  energy without entropy =     -799.74071626  energy(sigma->0) =     -799.74071626


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




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


    POTLOK:  cpu time      0.8419: real time      0.8465
    SETDIJ:  cpu time      0.0169: real time      0.0170
     EDDAV:  cpu time    246.3422: real time    248.3369
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      5.1018: real time      5.1345
    MIXING:  cpu time      0.0377: real time      0.0378
    --------------------------------------------
      LOOP:  cpu time    252.3432: real time    254.3755

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.2874972E-03  (-0.3428309E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8494617 magnetization 

 Broyden mixing:
  rms(total) = 0.39471E-02    rms(broyden)= 0.39471E-02
  rms(prec ) = 0.47002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4866
  2.7116  2.3625  1.5603  1.5603  0.9093  0.9093  0.9399  0.9399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760963.88176373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.86684506
  PAW double counting   =     36138.70866972   -36222.10777463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4141.69678788
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74042876 eV

  energy without entropy =     -799.74042876  energy(sigma->0) =     -799.74042876


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




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


    POTLOK:  cpu time      0.8444: real time      0.8491
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    232.1772: real time    234.1035
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      5.0647: real time      5.0995
    MIXING:  cpu time      0.0365: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time    238.1337: real time    240.0996

 eigenvalue-minimisations  :  5928
 total energy-change (2. order) : 0.3809623E-03  (-0.7489106E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8497794 magnetization 

 Broyden mixing:
  rms(total) = 0.27952E-02    rms(broyden)= 0.27952E-02
  rms(prec ) = 0.37110E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5114
  2.6311  2.5818  2.1549  1.5151  1.0469  0.9092  0.9092  0.9270  0.9270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760966.15584742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.87651357
  PAW double counting   =     36133.63091987   -36217.03623463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4139.42578189
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74004780 eV

  energy without entropy =     -799.74004780  energy(sigma->0) =     -799.74004780


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




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


    POTLOK:  cpu time      0.8417: real time      0.8462
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    244.2416: real time    246.6181
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      5.1140: real time      5.1477
    MIXING:  cpu time      0.0375: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time    250.2459: real time    252.6609

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.4943403E-03  (-0.8517311E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8496540 magnetization 

 Broyden mixing:
  rms(total) = 0.23597E-02    rms(broyden)= 0.23597E-02
  rms(prec ) = 0.32941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5640
  3.1073  2.5852  2.3305  1.4812  1.4812  0.9217  0.9218  0.9218  0.9448  0.9448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760969.35329354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89101484
  PAW double counting   =     36131.48169927   -36214.89380360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4136.23555312
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73955346 eV

  energy without entropy =     -799.73955346  energy(sigma->0) =     -799.73955346


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




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


    POTLOK:  cpu time      0.8424: real time      0.8481
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    231.5425: real time    233.5321
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      5.0466: real time      5.0836
    MIXING:  cpu time      0.0379: real time      0.0381
    --------------------------------------------
      LOOP:  cpu time    237.4809: real time    239.5135

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.6887772E-03  (-0.2016145E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8493675 magnetization 

 Broyden mixing:
  rms(total) = 0.19763E-02    rms(broyden)= 0.19763E-02
  rms(prec ) = 0.28649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7665
  5.0885  2.6625  2.4083  2.0511  1.5209  0.9637  0.9637  1.0266  0.9179  0.9142
  0.9142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760974.79848263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90638902
  PAW double counting   =     36131.07488233   -36214.48921747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4130.80281864
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73886468 eV

  energy without entropy =     -799.73886468  energy(sigma->0) =     -799.73886468


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




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


    POTLOK:  cpu time      0.8460: real time      0.8502
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    237.4675: real time    239.4117
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      5.1592: real time      5.1987
    MIXING:  cpu time      0.0429: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time    243.5260: real time    245.5141

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) : 0.8921918E-03  (-0.4850250E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8492945 magnetization 

 Broyden mixing:
  rms(total) = 0.14913E-02    rms(broyden)= 0.14913E-02
  rms(prec ) = 0.22965E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0528
  8.3590  2.6758  2.5634  2.2927  1.4934  1.4934  0.9623  0.9623  1.0795  0.9321
  0.9101  0.9101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760983.89974010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91387332
  PAW double counting   =     36131.52358805   -36214.93625678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4121.70981967
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73797249 eV

  energy without entropy =     -799.73797249  energy(sigma->0) =     -799.73797249


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




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


    POTLOK:  cpu time      0.8422: real time      0.8474
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    230.5247: real time    232.4516
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      5.0626: real time      5.0954
    MIXING:  cpu time      0.0387: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time    236.4796: real time    238.4449

 eigenvalue-minimisations  :  5888
 total energy-change (2. order) : 0.7209043E-03  (-0.6435763E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8494101 magnetization 

 Broyden mixing:
  rms(total) = 0.14835E-02    rms(broyden)= 0.14835E-02
  rms(prec ) = 0.21064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9511
  8.7021  2.6642  2.5449  2.2767  1.5380  1.5380  0.9670  0.9670  1.1148  0.9092
  0.9092  0.9009  0.3326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760991.69125837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90870086
  PAW double counting   =     36132.53801577   -36215.94656143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4113.91653112
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73725158 eV

  energy without entropy =     -799.73725158  energy(sigma->0) =     -799.73725158


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




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


    POTLOK:  cpu time      0.8444: real time      0.8492
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    229.0636: real time    230.9969
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.0928: real time      5.1334
    MIXING:  cpu time      0.0392: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time    235.0507: real time    237.0297

 eigenvalue-minimisations  :  5832
 total energy-change (2. order) : 0.6150865E-04  (-0.3730481E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8492540 magnetization 

 Broyden mixing:
  rms(total) = 0.22860E-02    rms(broyden)= 0.22859E-02
  rms(prec ) = 0.27021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8061
  8.6283  2.6636  2.5350  2.2735  1.5331  1.5331  0.9670  0.9670  1.1162  0.9092
  0.9092  0.9003  0.2580  0.0925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760993.71234647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90979859
  PAW double counting   =     36132.37741012   -36215.78643244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4111.89600257
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73719007 eV

  energy without entropy =     -799.73719007  energy(sigma->0) =     -799.73719007


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




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


    POTLOK:  cpu time      0.8474: real time      0.8528
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    225.7641: real time    227.5658
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.0485: real time      5.0876
    MIXING:  cpu time      0.0404: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time    231.7111: real time    233.5577

 eigenvalue-minimisations  :  5736
 total energy-change (2. order) : 0.2727903E-04  (-0.2598210E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8492758 magnetization 

 Broyden mixing:
  rms(total) = 0.24232E-02    rms(broyden)= 0.24232E-02
  rms(prec ) = 0.28167E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7242
  8.4889  2.6111  2.5858  2.2607  1.5113  1.5113  1.1287  0.9694  0.9694  0.9118
  0.9118  0.9040  0.3977  0.3977  0.3029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760993.94382320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90942710
  PAW double counting   =     36132.51852684   -36215.92730104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4111.66437520
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73716279 eV

  energy without entropy =     -799.73716279  energy(sigma->0) =     -799.73716279


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




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


    POTLOK:  cpu time      0.8413: real time      0.8475
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    195.7068: real time    197.2944
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      5.0992: real time      5.1354
    MIXING:  cpu time      0.0421: real time      0.0424
    --------------------------------------------
      LOOP:  cpu time    201.7002: real time    203.3306

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) : 0.5823167E-05  (-0.2652880E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8492922 magnetization 

 Broyden mixing:
  rms(total) = 0.25520E-02    rms(broyden)= 0.25520E-02
  rms(prec ) = 0.29270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7809
  8.9253  2.6249  2.6249  2.2989  1.1106  1.1106  1.5494  1.5494  1.1157  0.9681
  0.9681  0.9300  0.9149  0.9149  0.4963  0.3924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760994.04688572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90919647
  PAW double counting   =     36132.51428718   -36215.92304524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4111.56109237
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73715697 eV

  energy without entropy =     -799.73715697  energy(sigma->0) =     -799.73715697


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




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


    POTLOK:  cpu time      0.8414: real time      0.8471
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    208.5051: real time    210.1687
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      5.0462: real time      5.0822
    MIXING:  cpu time      0.0429: real time      0.0432
    --------------------------------------------
      LOOP:  cpu time    214.4468: real time    216.1524

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) : 0.8487875E-04  (-0.8595457E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8492913 magnetization 

 Broyden mixing:
  rms(total) = 0.21088E-02    rms(broyden)= 0.21088E-02
  rms(prec ) = 0.25185E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9696
 10.9068  2.8066  2.4297  2.4297  2.4485  1.8823  1.6133  1.0849  1.0849  0.9539
  0.9539  1.0457  0.9118  0.9118  0.9206  0.7266  0.3726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -760996.18131772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90812941
  PAW double counting   =     36132.10826782   -36215.51575076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4109.42678355
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73707209 eV

  energy without entropy =     -799.73707209  energy(sigma->0) =     -799.73707209


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




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


    POTLOK:  cpu time      0.8427: real time      0.8480
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    255.9421: real time    258.0664
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.0934: real time      5.1273
    MIXING:  cpu time      0.0442: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time    261.9333: real time    264.0970

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) : 0.2038943E-03  (-0.2195996E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8491380 magnetization 

 Broyden mixing:
  rms(total) = 0.43007E-02    rms(broyden)= 0.43007E-02
  rms(prec ) = 0.44532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9080
 11.2318  2.8190  2.5208  2.5208  2.4587  2.0057  1.5501  1.0673  0.9649  0.9649
  0.9019  0.9019  0.9025  0.9025  0.8787  0.8787  0.4947  0.3791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761005.24779984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91043697
  PAW double counting   =     36130.85166309   -36214.25944425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4100.36210687
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73686820 eV

  energy without entropy =     -799.73686820  energy(sigma->0) =     -799.73686820


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




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


    POTLOK:  cpu time      0.8411: real time      0.8460
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    225.9447: real time    227.7783
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      5.0347: real time      5.0701
    MIXING:  cpu time      0.0467: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time    231.8783: real time    233.7527

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.4467714E-05  (-0.3127361E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490639 magnetization 

 Broyden mixing:
  rms(total) = 0.44799E-02    rms(broyden)= 0.44798E-02
  rms(prec ) = 0.46168E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8243
 11.2175  2.7766  2.6166  2.6166  2.4645  1.9395  1.5616  0.8978  0.8978  1.0594
  0.9643  0.9643  0.9008  0.9008  0.9061  0.9061  0.5446  0.3776  0.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761006.21048369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91158849
  PAW double counting   =     36131.02071336   -36214.42898218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4099.40008241
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73686373 eV

  energy without entropy =     -799.73686373  energy(sigma->0) =     -799.73686373


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




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


    POTLOK:  cpu time      0.8434: real time      0.8489
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    232.1174: real time    234.0597
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.0976: real time      5.1425
    MIXING:  cpu time      0.0510: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time    238.1202: real time    240.1137

 eigenvalue-minimisations  :  5936
 total energy-change (2. order) :-0.2701214E-05  (-0.1093388E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490528 magnetization 

 Broyden mixing:
  rms(total) = 0.46060E-02    rms(broyden)= 0.46060E-02
  rms(prec ) = 0.47396E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7427
 11.2781  2.7878  2.5878  2.5878  2.4723  1.9363  1.5634  0.9016  0.9016  0.9629
  0.9629  1.0583  0.9085  0.9085  0.8927  0.8927  0.5392  0.3788  0.1663  0.1663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761006.23607387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91162209
  PAW double counting   =     36131.00546698   -36214.41372480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4099.37453953
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73686643 eV

  energy without entropy =     -799.73686643  energy(sigma->0) =     -799.73686643


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




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


    POTLOK:  cpu time      0.8471: real time      0.8523
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    170.4953: real time    171.9383
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      5.0383: real time      5.0730
    MIXING:  cpu time      0.0516: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time    176.4437: real time    177.9271

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.1989429E-05  (-0.3171305E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490509 magnetization 

 Broyden mixing:
  rms(total) = 0.45954E-02    rms(broyden)= 0.45954E-02
  rms(prec ) = 0.47292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7362
 11.5619  2.8519  2.5056  2.5056  2.4970  2.0400  1.5364  0.9026  0.9026  0.9716
  0.9716  1.0672  0.9215  0.9215  0.8939  0.8939  0.7437  0.5563  0.3842  0.4153
  0.4153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761006.23593596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91159641
  PAW double counting   =     36131.01850808   -36214.42677251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4099.37464317
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73686444 eV

  energy without entropy =     -799.73686444  energy(sigma->0) =     -799.73686444


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




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


    POTLOK:  cpu time      0.8439: real time      0.8498
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    166.0348: real time    167.3689
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      5.1088: real time      5.1415
    MIXING:  cpu time      0.0514: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time    172.0502: real time    173.4234

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) : 0.3223431E-05  (-0.4343945E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490508 magnetization 

 Broyden mixing:
  rms(total) = 0.47615E-02    rms(broyden)= 0.47615E-02
  rms(prec ) = 0.48908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8302
 12.2553  3.4126  2.5353  2.5353  2.4509  1.5487  1.5487  1.8826  1.5422  0.9643
  0.9643  1.1051  0.9632  0.9632  0.9323  0.9323  0.9058  0.9058  0.6405  0.4405
  0.4405  0.3943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761006.29586865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91173275
  PAW double counting   =     36131.03113012   -36214.43932048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4099.31491766
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73686122 eV

  energy without entropy =     -799.73686122  energy(sigma->0) =     -799.73686122


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




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


    POTLOK:  cpu time      0.8482: real time      0.8525
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    247.0864: real time    249.5195
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.0509: real time      5.0915
    MIXING:  cpu time      0.0542: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time    253.0502: real time    255.5288

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) : 0.8253863E-04  (-0.2352031E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8491532 magnetization 

 Broyden mixing:
  rms(total) = 0.27234E-02    rms(broyden)= 0.27233E-02
  rms(prec ) = 0.29167E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8659
 13.5595  4.2024  2.6219  2.6219  2.3267  1.6247  1.6247  1.6159  1.6159  0.8971
  0.8971  1.0845  0.9607  0.9607  0.9056  0.9056  0.8928  0.8485  0.8485  0.6800
  0.3917  0.4143  0.4143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761008.85028146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90936022
  PAW double counting   =     36131.75302713   -36215.16282587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4096.75644141
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73677868 eV

  energy without entropy =     -799.73677868  energy(sigma->0) =     -799.73677868


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




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


    POTLOK:  cpu time      0.8444: real time      0.8503
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    235.4108: real time    237.3777
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.1056: real time      5.1376
    MIXING:  cpu time      0.0571: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time    241.4287: real time    243.4338

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.5942777E-04  (-0.9020928E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8491194 magnetization 

 Broyden mixing:
  rms(total) = 0.33286E-02    rms(broyden)= 0.33286E-02
  rms(prec ) = 0.34688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8152
 13.8147  4.3574  2.6660  2.5830  2.3029  1.5945  1.5945  1.6043  1.6043  0.8036
  0.8036  0.8550  0.8550  1.0900  0.9619  0.9619  0.9027  0.9027  0.8654  0.6639
  0.5669  0.3911  0.4102  0.4102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761011.88923725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91056582
  PAW double counting   =     36131.45003126   -36214.86016677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4093.71829501
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73671925 eV

  energy without entropy =     -799.73671925  energy(sigma->0) =     -799.73671925


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




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


    POTLOK:  cpu time      0.8431: real time      0.8478
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    224.7992: real time    226.6582
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      5.0436: real time      5.0767
    MIXING:  cpu time      0.0599: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time    230.7561: real time    232.6533

 eigenvalue-minimisations  :  5688
 total energy-change (2. order) : 0.2374013E-04  (-0.5259786E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8491309 magnetization 

 Broyden mixing:
  rms(total) = 0.30991E-02    rms(broyden)= 0.30991E-02
  rms(prec ) = 0.32407E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7485
 13.8091  4.3165  2.6150  2.6150  2.3020  1.5764  1.5764  1.6091  1.6091  0.8625
  0.8625  1.0942  0.9632  0.9632  0.9025  0.9025  0.8553  0.6618  0.6618  0.6705
  0.5076  0.5076  0.4342  0.4342  0.3994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761012.87209246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91119567
  PAW double counting   =     36131.24279948   -36214.65269112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4092.73628979
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73669551 eV

  energy without entropy =     -799.73669551  energy(sigma->0) =     -799.73669551


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




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


    POTLOK:  cpu time      0.8422: real time      0.8471
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    222.9939: real time    225.2237
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      5.0987: real time      5.1341
    MIXING:  cpu time      0.0626: real time      0.0630
    --------------------------------------------
      LOOP:  cpu time    229.0085: real time    231.2791

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.2956658E-05  (-0.8813803E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8491340 magnetization 

 Broyden mixing:
  rms(total) = 0.28800E-02    rms(broyden)= 0.28800E-02
  rms(prec ) = 0.30313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7329
 13.8969  4.4497  2.5877  2.5877  2.2584  1.5350  1.5350  1.6020  1.6020  0.7757
  0.7757  1.1382  0.9647  0.9647  0.8907  0.8907  0.8789  0.8789  0.7458  0.7458
  0.7760  0.7760  0.5828  0.3916  0.4124  0.4124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761012.91340072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91121918
  PAW double counting   =     36131.25279292   -36214.66262554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4092.69506109
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73669256 eV

  energy without entropy =     -799.73669256  energy(sigma->0) =     -799.73669256


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




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


    POTLOK:  cpu time      0.8425: real time      0.8472
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    216.2287: real time    218.1452
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.0369: real time      5.0760
    MIXING:  cpu time      0.0655: real time      0.0659
    --------------------------------------------
      LOOP:  cpu time    222.1843: real time    224.1450

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) : 0.2427546E-04  (-0.5864104E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8491531 magnetization 

 Broyden mixing:
  rms(total) = 0.28214E-02    rms(broyden)= 0.28214E-02
  rms(prec ) = 0.29655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9031
 16.4677  5.7711  2.7408  2.3822  1.4130  1.4130  2.1194  1.9658  1.9658  1.5171
  1.0833  1.0833  1.1609  0.9665  0.9665  0.9366  0.9366  0.9227  0.9227  0.6808
  0.6808  0.7158  0.7158  0.6307  0.3916  0.4162  0.4162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761014.27837786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91127715
  PAW double counting   =     36131.51484238   -36214.92456778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4091.33022489
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73666828 eV

  energy without entropy =     -799.73666828  energy(sigma->0) =     -799.73666828


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




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


    POTLOK:  cpu time      0.8449: real time      0.8493
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    245.9357: real time    248.0294
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.0950: real time      5.1346
    MIXING:  cpu time      0.0667: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time    251.9531: real time    254.0941

 eigenvalue-minimisations  :  6392
 total energy-change (2. order) : 0.1442935E-03  (-0.1958961E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8491025 magnetization 

 Broyden mixing:
  rms(total) = 0.45470E-02    rms(broyden)= 0.45470E-02
  rms(prec ) = 0.46065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9262
 16.8675  6.1730  2.7382  2.3806  2.1953  2.1953  2.1449  1.4573  1.4573  1.3950
  1.3950  1.0543  1.0543  1.0865  1.0865  0.9570  0.9570  0.9267  0.9267  0.8988
  0.7366  0.7366  0.6424  0.6424  0.6040  0.3918  0.4165  0.4165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761023.32787203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91767125
  PAW double counting   =     36132.17911778   -36215.58945371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4082.28636998
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73652399 eV

  energy without entropy =     -799.73652399  energy(sigma->0) =     -799.73652399


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




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


    POTLOK:  cpu time      0.8407: real time      0.8463
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    225.6636: real time    227.5616
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      5.0383: real time      5.0755
    MIXING:  cpu time      0.0697: real time      0.0704
    --------------------------------------------
      LOOP:  cpu time    231.6233: real time    233.5649

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.3483947E-04  (-0.1268997E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490666 magnetization 

 Broyden mixing:
  rms(total) = 0.33156E-02    rms(broyden)= 0.33156E-02
  rms(prec ) = 0.33812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8570
 16.7934  6.1291  2.7398  2.1960  2.1960  2.3810  1.4559  1.4559  2.1331  1.0544
  1.0544  1.3773  1.3773  1.0909  1.0909  0.9568  0.9568  0.9267  0.9267  0.9010
  0.7380  0.7380  0.6422  0.6422  0.6041  0.0713  0.4165  0.4165  0.3918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761025.78724939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91884604
  PAW double counting   =     36131.62613340   -36215.03541981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4079.82918208
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73648915 eV

  energy without entropy =     -799.73648915  energy(sigma->0) =     -799.73648915


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




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


    POTLOK:  cpu time      0.8413: real time      0.8456
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    225.2876: real time    227.1970
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      5.1022: real time      5.1342
    MIXING:  cpu time      0.0755: real time      0.0759
    --------------------------------------------
      LOOP:  cpu time    231.3186: real time    233.2647

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.1010068E-04  (-0.1282000E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490694 magnetization 

 Broyden mixing:
  rms(total) = 0.17248E-02    rms(broyden)= 0.17248E-02
  rms(prec ) = 0.18318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8798
 17.5416  6.3727  2.7955  2.3873  2.3026  2.0585  2.0585  1.4642  1.4642  1.4740
  1.4740  1.0800  1.0800  0.7603  0.7603  1.0516  1.0516  0.9552  0.9552  0.9223
  0.9223  0.8612  0.6675  0.6675  0.7141  0.7141  0.6115  0.3917  0.4165  0.4165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761026.93086105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91847075
  PAW double counting   =     36131.35441857   -36214.76326497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4078.68562506
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73647905 eV

  energy without entropy =     -799.73647905  energy(sigma->0) =     -799.73647905


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




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


    POTLOK:  cpu time      0.8425: real time      0.8475
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    241.3192: real time    243.3297
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      5.0237: real time      5.0569
    MIXING:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time    247.2707: real time    249.3197

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.8252813E-05  (-0.1194563E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490301 magnetization 

 Broyden mixing:
  rms(total) = 0.12808E-02    rms(broyden)= 0.12808E-02
  rms(prec ) = 0.14127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9765
 19.6598  7.8059  2.9694  1.4722  1.4722  2.4406  1.6837  1.6837  2.1445  1.9493
  1.0142  1.0142  1.2531  1.2531  1.4213  1.3002  0.9585  0.9585  0.9995  0.9302
  0.9302  0.9087  0.6678  0.6678  0.7040  0.7040  0.6094  0.4169  0.4169  0.3916
  0.4700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761027.96250923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91976391
  PAW double counting   =     36131.08222448   -36214.49116577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4077.65516689
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73647079 eV

  energy without entropy =     -799.73647079  energy(sigma->0) =     -799.73647079


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




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


    POTLOK:  cpu time      0.8426: real time      0.8472
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    245.2329: real time    247.3215
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      5.0953: real time      5.1298
    MIXING:  cpu time      0.0800: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time    251.2618: real time    253.3900

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.1758533E-04  (-0.8694626E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490357 magnetization 

 Broyden mixing:
  rms(total) = 0.13285E-02    rms(broyden)= 0.13285E-02
  rms(prec ) = 0.14401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0939
 22.3026  8.5505  2.9900  2.3800  2.3800  2.4516  2.3274  2.2302  1.4750  1.4750
  1.4642  1.4642  1.0367  1.0367  0.6704  0.6704  1.0565  0.9690  0.9690  0.9314
  0.9314  0.9165  0.9165  0.8885  0.6686  0.6686  0.6705  0.6705  0.6182  0.3917
  0.4166  0.4166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761030.34523383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92056100
  PAW double counting   =     36130.62657798   -36214.03518975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4075.27355131
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73645321 eV

  energy without entropy =     -799.73645321  energy(sigma->0) =     -799.73645321


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




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


    POTLOK:  cpu time      0.8455: real time      0.8503
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    253.9662: real time    256.1923
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.0594: real time      5.0955
    MIXING:  cpu time      0.0810: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time    259.9627: real time    262.2301

 eigenvalue-minimisations  :  6752
 total energy-change (2. order) :-0.1828019E-05  (-0.1830337E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490458 magnetization 

 Broyden mixing:
  rms(total) = 0.11325E-02    rms(broyden)= 0.11325E-02
  rms(prec ) = 0.12398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1954
 25.4015  9.3120  3.6189  2.2919  2.2919  2.5274  2.5274  2.2150  1.4755  1.4755
  1.4930  1.4930  1.0388  1.0388  1.1267  0.9743  0.9743  0.9469  0.9469  0.9109
  0.9109  0.8968  0.6723  0.6723  0.7333  0.7333  0.6981  0.6981  0.6050  0.5230
  0.4167  0.4167  0.3917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761032.69519945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92021239
  PAW double counting   =     36130.71294573   -36214.12160108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4072.92319533
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73645504 eV

  energy without entropy =     -799.73645504  energy(sigma->0) =     -799.73645504


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




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


    POTLOK:  cpu time      0.8447: real time      0.8493
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time    249.0657: real time    251.1418
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      5.1060: real time      5.1387
    MIXING:  cpu time      0.0848: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time    255.1131: real time    257.2269

 eigenvalue-minimisations  :  6400
 total energy-change (2. order) : 0.9648727E-05  (-0.1457513E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490387 magnetization 

 Broyden mixing:
  rms(total) = 0.62985E-03    rms(broyden)= 0.62985E-03
  rms(prec ) = 0.77184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1867
 26.1722  9.4042  3.5929  2.3281  2.3281  2.6174  2.4444  2.1356  1.4753  1.4753
  1.4811  1.4811  1.0402  1.0402  1.1459  0.8313  0.8313  0.6743  0.6743  1.0076
  1.0076  0.9539  0.9539  0.9136  0.9136  0.8803  0.6963  0.6963  0.6352  0.6460
  0.6460  0.3917  0.4167  0.4167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761035.63481663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92122475
  PAW double counting   =     36130.77859601   -36214.18736850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4069.98446373
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73644539 eV

  energy without entropy =     -799.73644539  energy(sigma->0) =     -799.73644539


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




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


    POTLOK:  cpu time      0.8449: real time      0.8495
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    227.6810: real time    229.6064
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      5.0565: real time      5.0915
    MIXING:  cpu time      0.0884: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time    233.6825: real time    235.6486

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.6382194E-05  (-0.5965899E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490240 magnetization 

 Broyden mixing:
  rms(total) = 0.59632E-03    rms(broyden)= 0.59631E-03
  rms(prec ) = 0.73116E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1408
 26.3143  9.4974  3.6085  2.3416  2.3416  2.6180  2.4493  2.1425  1.4750  1.4750
  1.5001  1.5001  1.0429  1.0429  1.1458  0.8602  0.8602  0.6744  0.6744  0.9991
  0.9991  0.9507  0.9507  0.9116  0.9116  0.8720  0.7124  0.7124  0.6358  0.6358
  0.6235  0.4167  0.4167  0.3917  0.2244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761036.45930555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92188541
  PAW double counting   =     36130.92764394   -36214.33673161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4069.16032666
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73645177 eV

  energy without entropy =     -799.73645177  energy(sigma->0) =     -799.73645177


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




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


    POTLOK:  cpu time      0.8466: real time      0.8519
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time    179.0625: real time    180.5272
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      5.1133: real time      5.1469
    MIXING:  cpu time      0.0915: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time    185.1253: real time    186.6295

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.1393899E-05  (-0.8947699E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490187 magnetization 

 Broyden mixing:
  rms(total) = 0.59849E-03    rms(broyden)= 0.59849E-03
  rms(prec ) = 0.72382E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4268
 32.0539 11.7155  5.1921  2.2373  2.2373  2.5153  2.5153  1.4746  1.4746  2.1513
  2.1513  1.7006  1.7006  1.0343  1.0343  1.0066  1.0066  0.6748  0.6748  1.1007
  0.9599  0.9599  0.9425  0.9425  0.9211  0.9211  0.7848  0.7848  0.7320  0.6799
  0.6799  0.5889  0.5889  0.3917  0.4167  0.4167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761037.35751886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92161443
  PAW double counting   =     36130.93188565   -36214.34063673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4068.26218036
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73645316 eV

  energy without entropy =     -799.73645316  energy(sigma->0) =     -799.73645316


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




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


    POTLOK:  cpu time      0.8427: real time      0.8474
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    258.8662: real time    261.0108
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      5.0444: real time      5.0781
    MIXING:  cpu time      0.0960: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time    264.8608: real time    267.0443

 eigenvalue-minimisations  :  6888
 total energy-change (2. order) : 0.9560688E-05  (-0.2732488E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8489658 magnetization 

 Broyden mixing:
  rms(total) = 0.22905E-02    rms(broyden)= 0.22905E-02
  rms(prec ) = 0.23168E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4393
 33.4019 12.1056  5.7628  2.7441  2.5716  2.2512  2.2512  2.3448  1.4745  1.4745
  1.7662  1.7662  1.4612  1.0354  1.0354  1.2279  0.9631  0.9631  0.6743  0.6743
  0.9627  0.9627  0.9341  0.9341  0.9443  0.9443  0.7939  0.7939  0.6929  0.6929
  0.6425  0.6425  0.4167  0.4167  0.3917  0.5882  0.5512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761041.58599784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92161220
  PAW double counting   =     36130.82486345   -36214.23278938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4064.03451473
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73644360 eV

  energy without entropy =     -799.73644360  energy(sigma->0) =     -799.73644360


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




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


    POTLOK:  cpu time      0.8396: real time      0.8441
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    223.7296: real time    225.5881
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      5.0981: real time      5.1344
    MIXING:  cpu time      0.1002: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time    229.7786: real time    231.6785

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.2608293E-05  (-0.6766723E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490312 magnetization 

 Broyden mixing:
  rms(total) = 0.21508E-02    rms(broyden)= 0.21508E-02
  rms(prec ) = 0.21770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4147
 33.8767 12.3395  6.1402  2.7736  2.5323  2.2238  2.2238  2.2619  1.4744  1.4744
  1.8537  1.6147  1.6147  1.0351  1.0351  1.0177  1.0177  1.0951  0.9602  0.9602
  0.9724  0.9724  0.9204  0.9204  0.6741  0.6741  0.7928  0.7928  0.7055  0.7055
  0.6774  0.5975  0.5975  0.3917  0.4167  0.4167  0.5029  0.5029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761042.09709859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92047439
  PAW double counting   =     36131.09289562   -36214.50089469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4063.52220044
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73644099 eV

  energy without entropy =     -799.73644099  energy(sigma->0) =     -799.73644099


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




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


    POTLOK:  cpu time      0.8395: real time      0.8446
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    250.7212: real time    252.7800
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      5.0343: real time      5.0700
    MIXING:  cpu time      0.1053: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time    256.7128: real time    258.8130

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) : 0.9184529E-05  (-0.2827303E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490349 magnetization 

 Broyden mixing:
  rms(total) = 0.82555E-03    rms(broyden)= 0.82554E-03
  rms(prec ) = 0.88362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3551
 33.8683 12.3401  6.1179  2.7517  2.5507  2.2229  2.2229  2.2775  1.4744  1.4744
  1.7566  1.6557  1.6557  1.0354  1.0354  1.0136  1.0136  1.1041  0.9588  0.9588
  0.9740  0.9740  0.9194  0.9194  0.8012  0.8012  0.6739  0.6739  0.7018  0.7018
  0.6802  0.6041  0.6041  0.3917  0.4167  0.4167  0.2246  0.4397  0.4397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761042.30032178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92060481
  PAW double counting   =     36131.26929028   -36214.67791914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4063.31846869
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73643181 eV

  energy without entropy =     -799.73643181  energy(sigma->0) =     -799.73643181


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




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


    POTLOK:  cpu time      0.8382: real time      0.8432
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    229.2048: real time    231.1129
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.0961: real time      5.1325
    MIXING:  cpu time      0.1058: real time      0.1064
    --------------------------------------------
      LOOP:  cpu time    235.2546: real time    237.2046

 eigenvalue-minimisations  :  5848
 total energy-change (2. order) :-0.1601125E-05  (-0.1000753E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490401 magnetization 

 Broyden mixing:
  rms(total) = 0.69318E-03    rms(broyden)= 0.69318E-03
  rms(prec ) = 0.76047E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3238
 34.1311 12.4255  6.2233  2.7175  2.5892  2.2625  2.2625  2.3359  1.4744  1.4744
  1.8813  1.5667  1.5667  1.0362  1.0362  1.0106  1.0106  1.1391  0.9598  0.9598
  0.9680  0.9680  0.9223  0.9223  0.7954  0.7954  0.6737  0.6737  0.7011  0.7011
  0.4140  0.4140  0.6308  0.6157  0.6157  0.3917  0.4167  0.4167  0.4254  0.4254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761042.32959220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92064968
  PAW double counting   =     36131.28322174   -36214.69199335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4063.28910198
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73643341 eV

  energy without entropy =     -799.73643341  energy(sigma->0) =     -799.73643341


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




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


    POTLOK:  cpu time      0.8392: real time      0.8437
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    187.6485: real time    189.3009
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      5.0519: real time      5.0842
    MIXING:  cpu time      0.1071: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time    193.6587: real time    195.3486

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1822664E-05  (-0.2296864E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490284 magnetization 

 Broyden mixing:
  rms(total) = 0.80433E-03    rms(broyden)= 0.80433E-03
  rms(prec ) = 0.85922E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4702
 36.6913 13.9323  7.1192  2.9569  2.5467  2.5467  2.7123  2.4828  1.4744  1.4744
  1.9682  1.5113  1.5113  1.5557  1.0322  1.0322  1.2290  1.2290  0.6748  0.6748
  0.7892  0.7892  0.8828  0.8828  0.9563  0.9563  0.9205  0.9205  0.9452  0.8849
  0.6683  0.6683  0.7260  0.5607  0.5607  0.6027  0.6027  0.4167  0.4167  0.3917
  0.3803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761043.03504321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92104343
  PAW double counting   =     36131.27768347   -36214.68638073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4062.58411725
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73643159 eV

  energy without entropy =     -799.73643159  energy(sigma->0) =     -799.73643159


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




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


    POTLOK:  cpu time      0.8366: real time      0.8411
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    231.4902: real time    233.3969
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      5.0805: real time      5.1260
    MIXING:  cpu time      0.1143: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time    237.5338: real time    239.4912

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) :-0.4305184E-05  (-0.6759285E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490239 magnetization 

 Broyden mixing:
  rms(total) = 0.12430E-02    rms(broyden)= 0.12430E-02
  rms(prec ) = 0.12721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5656
 39.7634 15.1854  7.6702  3.4597  2.8193  2.3218  2.3218  2.4495  2.3017  1.4743
  1.4743  2.0286  1.4662  1.0337  1.0337  1.2053  1.2053  1.0428  1.0428  1.2035
  0.6744  0.6744  0.7843  0.7843  0.9509  0.9509  0.9675  0.9242  0.9242  0.8469
  0.8469  0.6681  0.6681  0.7269  0.5393  0.5393  0.5945  0.5945  0.4167  0.4167
  0.3917  0.3658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761045.10811950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92111030
  PAW double counting   =     36131.28796933   -36214.69661003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4060.51116869
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73643589 eV

  energy without entropy =     -799.73643589  energy(sigma->0) =     -799.73643589


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




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


    POTLOK:  cpu time      0.8350: real time      0.8396
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    217.8253: real time    219.6003
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.0545: real time      5.0877
    MIXING:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time    223.8424: real time    225.6561

 eigenvalue-minimisations  :  5416
 total energy-change (2. order) :-0.7684474E-05  (-0.6648887E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490276 magnetization 

 Broyden mixing:
  rms(total) = 0.13431E-02    rms(broyden)= 0.13431E-02
  rms(prec ) = 0.13669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5326
 39.9635 15.3342  7.7676  3.6976  2.7877  2.3514  2.3514  2.5000  2.2968  1.4743
  1.4743  1.9630  1.4683  1.0341  1.0341  1.2237  1.2237  1.0780  1.0780  1.1700
  0.6743  0.6743  0.7767  0.7767  0.9558  0.9558  0.9596  0.9265  0.9265  0.7845
  0.7808  0.7808  0.6682  0.6682  0.5613  0.5613  0.5883  0.5883  0.4167  0.4167
  0.3917  0.3974  0.3974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761045.74323450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92083967
  PAW double counting   =     36131.28332640   -36214.69256124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4059.87519661
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73644358 eV

  energy without entropy =     -799.73644358  energy(sigma->0) =     -799.73644358


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




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


    POTLOK:  cpu time      0.8386: real time      0.8443
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    222.5582: real time    224.3539
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.0852: real time      5.1169
    MIXING:  cpu time      0.1209: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time    228.6137: real time    230.4476

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) :-0.6646602E-05  (-0.2068379E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490614 magnetization 

 Broyden mixing:
  rms(total) = 0.12033E-02    rms(broyden)= 0.12033E-02
  rms(prec ) = 0.12291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4763
 39.9187 15.3199  7.7613  3.7411  2.7841  2.3519  2.3519  2.4991  2.2995  1.4743
  1.4743  1.9704  1.4671  1.0342  1.0342  1.2186  1.2186  1.0820  1.0820  1.1711
  0.6742  0.6742  0.9562  0.9562  0.9512  0.9267  0.9267  0.7770  0.7770  0.7942
  0.7942  0.7643  0.6688  0.6688  0.5621  0.5621  0.5900  0.5900  0.1404  0.4167
  0.4167  0.3917  0.3615  0.3615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761045.86012463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92014209
  PAW double counting   =     36131.10768613   -36214.51683399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4059.75770253
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73645022 eV

  energy without entropy =     -799.73645022  energy(sigma->0) =     -799.73645022


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




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


    POTLOK:  cpu time      0.8338: real time      0.8384
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    215.5049: real time    217.6083
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      5.0482: real time      5.0815
    MIXING:  cpu time      0.1121: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time    221.5106: real time    223.6528

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) :-0.3093410E-05  (-0.4134852E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490517 magnetization 

 Broyden mixing:
  rms(total) = 0.96693E-03    rms(broyden)= 0.96692E-03
  rms(prec ) = 0.99742E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6410
 40.7601 15.3131  8.0393  3.8910  2.7647  2.3195  2.3195  2.5447  1.4737  1.4737
  2.0278  1.3789  1.3789  1.0277  1.0277  1.1042  1.1042  1.2125  1.2125  0.6062
  0.6062  0.7032  0.7032  0.7867  0.7867  0.5679  0.5679  0.9125  0.9125  0.6654
  0.6654  0.4174  0.4174  0.3625  0.3944  0.7039  0.7039  0.5839  0.5839  0.6139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761045.97652414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92013795
  PAW double counting   =     36131.04123386   -36214.45027868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4059.64140503
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73645332 eV

  energy without entropy =     -799.73645332  energy(sigma->0) =     -799.73645332


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




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


    POTLOK:  cpu time      0.8367: real time      0.8419
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    164.0131: real time    165.3566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      5.0860: real time      5.1192
    MIXING:  cpu time      0.1086: real time      0.1092
    --------------------------------------------
      LOOP:  cpu time    170.0548: real time    171.4374

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.3435583E-05  (-0.4787298E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490543 magnetization 

 Broyden mixing:
  rms(total) = 0.10891E-02    rms(broyden)= 0.10891E-02
  rms(prec ) = 0.11153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6515
 41.3576 15.8341  8.0222  3.9820  2.3236  2.3236  2.6823  2.5279  1.4753  1.4753
  1.8854  1.2797  1.2797  1.4506  1.4506  1.1001  1.1001  1.2586  1.2586  1.0533
  1.0533  0.6566  0.6566  0.5793  0.5793  0.7948  0.7948  0.8781  0.8781  0.6138
  0.6138  0.6232  0.6232  0.4033  0.4033  0.3766  0.4112  0.7165  0.7165  0.6103
  0.6103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761046.20860511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92009245
  PAW double counting   =     36131.05654248   -36214.46569473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4059.40917455
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73645675 eV

  energy without entropy =     -799.73645675  energy(sigma->0) =     -799.73645675


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




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


    POTLOK:  cpu time      0.8328: real time      0.8375
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    168.6607: real time    170.0053
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      5.0264: real time      5.0585
    MIXING:  cpu time      0.1150: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time    174.6460: real time    176.0281

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) :-0.1188341E-04  (-0.2921166E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490496 magnetization 

 Broyden mixing:
  rms(total) = 0.10304E-02    rms(broyden)= 0.10304E-02
  rms(prec ) = 0.10540E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7805
 43.2444 17.2808  8.8878  5.7362  3.0699  2.4637  2.4637  2.4800  2.4800  1.4740
  1.4740  1.5174  1.5174  1.4540  1.4540  1.0561  1.0561  1.0687  1.0687  1.1126
  1.1126  0.6812  0.6812  0.5925  0.5925  0.7690  0.7690  0.6279  0.6279  0.8309
  0.8309  0.6872  0.6872  0.4133  0.4133  0.3658  0.3965  0.7697  0.6665  0.6665
  0.6210  0.6210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761046.88684922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92017835
  PAW double counting   =     36130.79217131   -36214.20102315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4058.73132863
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73646864 eV

  energy without entropy =     -799.73646864  energy(sigma->0) =     -799.73646864


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




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


    POTLOK:  cpu time      0.8414: real time      0.8462
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    224.3327: real time    226.2007
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.0972: real time      5.1326
    MIXING:  cpu time      0.1174: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time    230.3995: real time    232.3082

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) :-0.2248814E-04  (-0.6783776E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490377 magnetization 

 Broyden mixing:
  rms(total) = 0.23759E-02    rms(broyden)= 0.23759E-02
  rms(prec ) = 0.23845E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7223
 43.0685 17.3434  8.9119  5.8920  3.0520  2.4728  2.4728  2.4586  2.4586  1.4758
  1.4758  1.4887  1.4887  1.4695  1.4695  1.0550  1.0550  1.0609  1.0609  1.1371
  1.1371  0.7123  0.7123  0.7714  0.7714  0.6654  0.6654  0.8071  0.8071  0.5788
  0.5788  0.3807  0.3807  0.3324  0.5751  0.5751  0.6700  0.6700  0.8031  0.6337
  0.6337  0.4324  0.3970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.18067848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92081718
  PAW double counting   =     36130.17762817   -36213.58600073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4057.43863996
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73649113 eV

  energy without entropy =     -799.73649113  energy(sigma->0) =     -799.73649113


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




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


    POTLOK:  cpu time      0.8378: real time      0.8422
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    221.7267: real time    223.5485
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.0425: real time      5.0747
    MIXING:  cpu time      0.1239: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time    227.7419: real time    229.6010

 eigenvalue-minimisations  :  5648
 total energy-change (2. order) :-0.4701586E-05  (-0.2190849E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490424 magnetization 

 Broyden mixing:
  rms(total) = 0.26418E-02    rms(broyden)= 0.26418E-02
  rms(prec ) = 0.26499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6623
 43.0910 17.3293  8.8653  5.8632  3.0496  2.4726  2.4726  2.4597  2.4597  1.4779
  1.4779  1.4913  1.4913  1.4680  1.4680  1.0614  1.0614  1.0620  1.0620  1.1406
  1.1406  0.7071  0.7071  0.2120  0.2120  0.7697  0.7697  0.6462  0.6462  0.6013
  0.6013  0.8087  0.8087  0.7997  0.6000  0.6000  0.6655  0.6655  0.4067  0.4067
  0.6331  0.6331  0.3780  0.3948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.31132327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92088795
  PAW double counting   =     36130.14983755   -36213.55823396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4057.30804680
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73649583 eV

  energy without entropy =     -799.73649583  energy(sigma->0) =     -799.73649583


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




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


    POTLOK:  cpu time      0.8403: real time      0.8449
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time    165.9438: real time    167.2607
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time    166.7953: real time    168.1167

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) :-0.8797360E-07  (-0.7267837E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490424 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.31418296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92088786
  PAW double counting   =     36130.15540362   -36213.56380851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4057.30517862
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73649592 eV

  energy without entropy =     -799.73649592  energy(sigma->0) =     -799.73649592


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




 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 -57.4087       2 -57.4245       3 -57.4247       4 -57.4257       5 -57.4249
       6 -57.4263       7 -57.4271       8 -57.4243       9 -57.4244      10 -57.4219
      11 -57.4246      12 -57.4270      13 -57.4221      14 -57.4246      15 -57.4252
      16 -57.4245      17 -57.4247      18 -57.4232      19 -57.4225      20 -57.4243
      21 -57.4244      22 -57.4261      23 -57.4227      24 -57.4246      25 -57.4225
      26 -57.4249      27 -57.4227      28 -57.4271      29 -57.4252      30 -57.4263
      31 -57.4087      32 -57.4269      33 -57.4232      34 -57.4257      35 -57.4246
      36 -57.4269      37 -57.4270      38 -57.4261      39 -57.4221      40 -57.4219
      41 -41.0940      42 -41.0960      43 -41.0958      44 -41.0983      45 -41.0957
      46 -41.0958      47 -41.0960      48 -41.0980      49 -41.0972      50 -41.0956
      51 -41.0959      52 -41.0942      53 -41.0963      54 -41.0933      55 -41.0955
      56 -41.0963      57 -41.0942      58 -41.0975      59 -41.0940      60 -41.0933
      61 -41.0978      62 -41.0975      63 -41.0978      64 -41.0959      65 -41.1365
      66 -41.0959      67 -41.0976      68 -41.0983      69 -41.0959      70 -41.1365
      71 -41.0980      72 -41.0972      73 -41.0962      74 -41.0952      75 -41.0976
      76 -41.0957      77 -41.0955      78 -41.0956      79 -41.0962      80 -41.0952
      81 -71.0123      82 -71.0149      83 -71.0122      84 -71.0150      85 -71.0130
      86 -71.0130      87 -71.0126      88 -71.0160      89 -71.0167      90 -71.0150
      91 -71.0173      92 -71.0284      93 -71.0175      94 -71.0160      95 -71.0149
      96 -71.0130      97 -71.0126      98 -71.0123      99 -71.0122     100 -71.0130
     101 -71.0150     102 -71.0167     103 -71.0175     104 -71.0173     105 -71.0165
     106 -71.0156     107 -71.0149     108 -71.0147     109 -71.0147     110 -71.0149
     111 -71.0175     112 -71.0150     113 -71.0149     114 -71.0147     115 -71.0147
     116 -71.0149     117 -71.0156     118 -71.0165     119 -71.0175     120 -71.0284
 
 
 
 E-fermi :  -5.4187     XC(G=0):  -5.3753     alpha+bet : -3.7915

 Fermi energy:        -5.4187382519

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.3310      2.00000
      2     -20.3296      2.00000
      3     -20.3268      2.00000
      4     -20.3244      2.00000
      5     -20.3215      2.00000
      6     -20.3168      2.00000
      7     -20.3115      2.00000
      8     -20.3058      2.00000
      9     -20.2995      2.00000
     10     -20.2925      2.00000
     11     -20.2848      2.00000
     12     -20.2767      2.00000
     13     -20.2682      2.00000
     14     -20.2593      2.00000
     15     -20.2500      2.00000
     16     -20.2404      2.00000
     17     -20.2306      2.00000
     18     -20.2206      2.00000
     19     -20.2106      2.00000
     20     -20.2005      2.00000
     21     -20.1905      2.00000
     22     -20.1805      2.00000
     23     -20.1707      2.00000
     24     -20.1612      2.00000
     25     -20.1518      2.00000
     26     -20.1429      2.00000
     27     -20.1342      2.00000
     28     -20.1260      2.00000
     29     -20.1182      2.00000
     30     -20.1109      2.00000
     31     -20.1042      2.00000
     32     -20.0981      2.00000
     33     -20.0925      2.00000
     34     -20.0873      2.00000
     35     -20.0830      2.00000
     36     -20.0798      2.00000
     37     -20.0763      2.00000
     38     -20.0730      2.00000
     39     -20.0717      2.00000
     40     -20.0710      2.00000
     41     -11.3448      2.00000
     42     -11.3448      2.00000
     43     -11.3404      2.00000
     44     -11.3404      2.00000
     45     -11.3393      2.00000
     46     -11.3393      2.00000
     47     -11.3391      2.00000
     48     -11.3391      2.00000
     49     -11.3385      2.00000
     50     -11.3384      2.00000
     51     -11.3381      2.00000
     52     -11.3374      2.00000
     53     -11.3368      2.00000
     54     -11.3368      2.00000
     55     -11.3364      2.00000
     56     -11.3353      2.00000
     57     -11.3340      2.00000
     58     -11.3326      2.00000
     59     -11.3308      2.00000
     60     -11.3288      2.00000
     61     -11.3266      2.00000
     62     -11.3242      2.00000
     63     -11.3216      2.00000
     64     -11.3189      2.00000
     65     -11.3160      2.00000
     66     -11.3131      2.00000
     67     -11.3101      2.00000
     68     -11.3071      2.00000
     69     -11.3041      2.00000
     70     -11.3012      2.00000
     71     -11.2985      2.00000
     72     -11.2959      2.00000
     73     -11.2935      2.00000
     74     -11.2911      2.00000
     75     -11.2893      2.00000
     76     -11.2880      2.00000
     77     -11.2859      2.00000
     78     -11.2840      2.00000
     79     -11.2834      2.00000
     80     -11.2832      2.00000
     81      -7.4756      2.00000
     82      -7.4756      2.00000
     83      -7.4721      2.00000
     84      -7.4720      2.00000
     85      -7.4659      2.00000
     86      -7.4658      2.00000
     87      -7.4589      2.00000
     88      -7.4587      2.00000
     89      -7.4501      2.00000
     90      -7.4498      2.00000
     91      -7.4386      2.00000
     92      -7.4381      2.00000
     93      -7.4258      2.00000
     94      -7.4257      2.00000
     95      -7.4132      2.00000
     96      -7.4122      2.00000
     97      -7.4004      2.00000
     98      -7.3983      2.00000
     99      -7.3886      2.00000
    100      -7.3855      2.00000
    101      -7.3783      2.00000
    102      -7.3781      2.00000
    103      -7.3643      2.00000
    104      -7.3476      2.00000
    105      -7.3298      2.00000
    106      -7.3115      2.00000
    107      -7.2927      2.00000
    108      -7.2740      2.00000
    109      -7.2554      2.00000
    110      -7.2372      2.00000
    111      -7.2198      2.00000
    112      -7.2032      2.00000
    113      -7.1877      2.00000
    114      -7.1734      2.00000
    115      -7.1609      2.00000
    116      -7.1504      2.00000
    117      -7.1407      2.00000
    118      -7.1326      2.00000
    119      -7.1278      2.00000
    120      -7.1248      2.00000
    121      -6.8191      2.00000
    122      -6.8081      2.00000
    123      -6.7902      2.00000
    124      -6.7675      2.00000
    125      -6.7396      2.00000
    126      -6.7066      2.00000
    127      -6.6705      2.00000
    128      -6.6318      2.00000
    129      -6.5907      2.00000
    130      -6.5478      2.00000
    131      -6.5034      2.00000
    132      -6.4580      2.00000
    133      -6.4118      2.00000
    134      -6.3943      2.00000
    135      -6.3909      2.00000
    136      -6.3847      2.00000
    137      -6.3776      2.00000
    138      -6.3684      2.00000
    139      -6.3652      2.00000
    140      -6.3560      2.00000
    141      -6.3419      2.00000
    142      -6.3261      2.00000
    143      -6.3182      2.00000
    144      -6.3084      2.00000
    145      -6.2889      2.00000
    146      -6.2712      2.00000
    147      -6.2677      2.00000
    148      -6.2449      2.00000
    149      -6.2244      2.00000
    150      -6.2207      2.00000
    151      -6.1952      2.00000
    152      -6.1779      2.00000
    153      -6.1686      2.00000
    154      -6.1409      2.00000
    155      -6.1319      2.00000
    156      -6.1124      2.00000
    157      -6.0866      2.00000
    158      -6.0831      2.00000
    159      -6.0533      2.00000
    160      -6.0421      2.00000
    161      -6.0232      2.00000
    162      -5.9987      2.00000
    163      -5.9928      2.00000
    164      -5.9625      2.00000
    165      -5.9564      2.00000
    166      -5.9324      2.00000
    167      -5.9154      2.00000
    168      -5.9026      2.00000
    169      -5.8758      2.00000
    170      -5.8733      2.00000
    171      -5.8448      2.00000
    172      -5.8377      2.00000
    173      -5.8172      2.00000
    174      -5.8013      2.00000
    175      -5.7906      2.00000
    176      -5.7668      2.00000
    177      -5.7652      2.00000
    178      -5.7413      2.00000
    179      -5.7342      2.00000
    180      -5.7189      2.00000
    181      -5.7036      2.00000
    182      -5.6981      2.00000
    183      -5.6792      2.00000
    184      -5.6753      2.00000
    185      -5.6620      2.00000
    186      -5.6493      2.00000
    187      -5.6473      2.00000
    188      -5.6350      2.00000
    189      -5.6256      2.00000
    190      -5.6238      2.00000
    191      -5.6148      2.00000
    192      -5.6093      2.00000
    193      -5.6059      2.00000
    194      -5.6044      2.00000
    195      -5.5861      2.00000
    196      -5.5707      2.00000
    197      -5.5570      2.00000
    198      -5.5462      2.00000
    199      -5.5394      2.00000
    200      -5.5352      2.00000
    201       1.7693      0.00000
    202       1.7740      0.00000
    203       1.7823      0.00000
    204       1.7925      0.00000
    205       1.8060      0.00000
    206       1.8238      0.00000
    207       1.8444      0.00000
    208       1.8680      0.00000
    209       1.8949      0.00000
    210       1.9251      0.00000
    211       1.9586      0.00000
    212       1.9953      0.00000
    213       2.0351      0.00000
    214       2.0781      0.00000
    215       2.1240      0.00000
    216       2.1728      0.00000
    217       2.2243      0.00000
    218       2.2710      0.00000
    219       2.2752      0.00000
    220       2.2783      0.00000
    221       2.2826      0.00000
    222       2.2915      0.00000
    223       2.3029      0.00000
    224       2.3181      0.00000
    225       2.3346      0.00000
    226       2.3355      0.00000
    227       2.3551      0.00000
    228       2.3771      0.00000
    229       2.3929      0.00000
    230       2.4015      0.00000
    231       2.4281      0.00000
    232       2.4527      0.00000
    233       2.4567      0.00000
    234       2.4872      0.00000
    235       2.5134      0.00000
    236       2.5196      0.00000
    237       2.5536      0.00000
    238       2.5743      0.00000
    239       2.5892      0.00000
    240       2.6260      0.00000
    241       2.6336      0.00000
    242       2.6640      0.00000
    243       2.6882      0.00000
    244       2.7029      0.00000
    245       2.7347      0.00000
    246       2.7426      0.00000
    247       2.7766      0.00000
    248       2.7827      0.00000
    249       2.8212      0.00000
    250       2.8232      0.00000
    251       2.8473      0.00000
    252       2.8636      0.00000
    253       2.8765      0.00000
    254       2.9039      0.00000
    255       2.9363      0.00000
    256       2.9438      0.00000
    257       2.9831      0.00000
    258       2.9972      0.00000
    259       3.0217      0.00000
    260       3.0589      0.00000
    261       3.0732      0.00000
    262       3.0995      0.00000
    263       3.1298      0.00000
    264       3.1405      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.2976      2.00000
      2     -20.2965      2.00000
      3     -20.2939      2.00000
      4     -20.2919      2.00000
      5     -20.2897      2.00000
      6     -20.2857      2.00000
      7     -20.2813      2.00000
      8     -20.2766      2.00000
      9     -20.2714      2.00000
     10     -20.2656      2.00000
     11     -20.2593      2.00000
     12     -20.2526      2.00000
     13     -20.2456      2.00000
     14     -20.2383      2.00000
     15     -20.2306      2.00000
     16     -20.2228      2.00000
     17     -20.2148      2.00000
     18     -20.2066      2.00000
     19     -20.1984      2.00000
     20     -20.1902      2.00000
     21     -20.1820      2.00000
     22     -20.1740      2.00000
     23     -20.1661      2.00000
     24     -20.1584      2.00000
     25     -20.1509      2.00000
     26     -20.1436      2.00000
     27     -20.1367      2.00000
     28     -20.1301      2.00000
     29     -20.1239      2.00000
     30     -20.1181      2.00000
     31     -20.1128      2.00000
     32     -20.1080      2.00000
     33     -20.1035      2.00000
     34     -20.0994      2.00000
     35     -20.0960      2.00000
     36     -20.0937      2.00000
     37     -20.0909      2.00000
     38     -20.0881      2.00000
     39     -20.0870      2.00000
     40     -20.0866      2.00000
     41     -11.3252      2.00000
     42     -11.3252      2.00000
     43     -11.3235      2.00000
     44     -11.3234      2.00000
     45     -11.3220      2.00000
     46     -11.3210      2.00000
     47     -11.3206      2.00000
     48     -11.3202      2.00000
     49     -11.3194      2.00000
     50     -11.3181      2.00000
     51     -11.3168      2.00000
     52     -11.3155      2.00000
     53     -11.3141      2.00000
     54     -11.3124      2.00000
     55     -11.3106      2.00000
     56     -11.3088      2.00000
     57     -11.3068      2.00000
     58     -11.3047      2.00000
     59     -11.3026      2.00000
     60     -11.3004      2.00000
     61     -11.2982      2.00000
     62     -11.2960      2.00000
     63     -11.2938      2.00000
     64     -11.2916      2.00000
     65     -11.2894      2.00000
     66     -11.2874      2.00000
     67     -11.2854      2.00000
     68     -11.2836      2.00000
     69     -11.2819      2.00000
     70     -11.2803      2.00000
     71     -11.2789      2.00000
     72     -11.2777      2.00000
     73     -11.2767      2.00000
     74     -11.2755      2.00000
     75     -11.2748      2.00000
     76     -11.2744      2.00000
     77     -11.2733      2.00000
     78     -11.2723      2.00000
     79     -11.2716      2.00000
     80     -11.2716      2.00000
     81      -7.4014      2.00000
     82      -7.4014      2.00000
     83      -7.3997      2.00000
     84      -7.3996      2.00000
     85      -7.3965      2.00000
     86      -7.3962      2.00000
     87      -7.3938      2.00000
     88      -7.3933      2.00000
     89      -7.3907      2.00000
     90      -7.3904      2.00000
     91      -7.3869      2.00000
     92      -7.3866      2.00000
     93      -7.3842      2.00000
     94      -7.3836      2.00000
     95      -7.3824      2.00000
     96      -7.3812      2.00000
     97      -7.3807      2.00000
     98      -7.3806      2.00000
     99      -7.3782      2.00000
    100      -7.3710      2.00000
    101      -7.3624      2.00000
    102      -7.3527      2.00000
    103      -7.3420      2.00000
    104      -7.3306      2.00000
    105      -7.3186      2.00000
    106      -7.3062      2.00000
    107      -7.2935      2.00000
    108      -7.2807      2.00000
    109      -7.2680      2.00000
    110      -7.2556      2.00000
    111      -7.2436      2.00000
    112      -7.2321      2.00000
    113      -7.2214      2.00000
    114      -7.2114      2.00000
    115      -7.2027      2.00000
    116      -7.1956      2.00000
    117      -7.1887      2.00000
    118      -7.1828      2.00000
    119      -7.1795      2.00000
    120      -7.1775      2.00000
    121      -6.7873      2.00000
    122      -6.7872      2.00000
    123      -6.7809      2.00000
    124      -6.7805      2.00000
    125      -6.7704      2.00000
    126      -6.7691      2.00000
    127      -6.7578      2.00000
    128      -6.7550      2.00000
    129      -6.7422      2.00000
    130      -6.7379      2.00000
    131      -6.7241      2.00000
    132      -6.7185      2.00000
    133      -6.7071      2.00000
    134      -6.7032      2.00000
    135      -6.6883      2.00000
    136      -6.6642      2.00000
    137      -6.6373      2.00000
    138      -6.6085      2.00000
    139      -6.5781      2.00000
    140      -6.5465      2.00000
    141      -6.5137      2.00000
    142      -6.4799      2.00000
    143      -6.4455      2.00000
    144      -6.4164      2.00000
    145      -6.4065      2.00000
    146      -6.3953      2.00000
    147      -6.3696      2.00000
    148      -6.3646      2.00000
    149      -6.3295      2.00000
    150      -6.3282      2.00000
    151      -6.2882      2.00000
    152      -6.2878      2.00000
    153      -6.2457      2.00000
    154      -6.2452      2.00000
    155      -6.2021      2.00000
    156      -6.2019      2.00000
    157      -6.1583      2.00000
    158      -6.1581      2.00000
    159      -6.1148      2.00000
    160      -6.1141      2.00000
    161      -6.0716      2.00000
    162      -6.0703      2.00000
    163      -6.0292      2.00000
    164      -6.0272      2.00000
    165      -5.9877      2.00000
    166      -5.9850      2.00000
    167      -5.9474      2.00000
    168      -5.9439      2.00000
    169      -5.9086      2.00000
    170      -5.9043      2.00000
    171      -5.8721      2.00000
    172      -5.8663      2.00000
    173      -5.8377      2.00000
    174      -5.8306      2.00000
    175      -5.8061      2.00000
    176      -5.7989      2.00000
    177      -5.7782      2.00000
    178      -5.7761      2.00000
    179      -5.7529      2.00000
    180      -5.7260      2.00000
    181      -5.6999      2.00000
    182      -5.6760      2.00000
    183      -5.6549      2.00000
    184      -5.6481      2.00000
    185      -5.6347      2.00000
    186      -5.6347      2.00000
    187      -5.6177      2.00000
    188      -5.6164      2.00000
    189      -5.6016      2.00000
    190      -5.5999      2.00000
    191      -5.5874      2.00000
    192      -5.5859      2.00000
    193      -5.5742      2.00000
    194      -5.5734      2.00000
    195      -5.5637      2.00000
    196      -5.5633      2.00000
    197      -5.5572      2.00000
    198      -5.5570      2.00000
    199      -5.5531      2.00000
    200      -5.5531      2.00000
    201       1.7768      0.00000
    202       1.7768      0.00000
    203       1.7829      0.00000
    204       1.7830      0.00000
    205       1.7933      0.00000
    206       1.7935      0.00000
    207       1.8062      0.00000
    208       1.8066      0.00000
    209       1.8225      0.00000
    210       1.8234      0.00000
    211       1.8426      0.00000
    212       1.8448      0.00000
    213       1.8646      0.00000
    214       1.8684      0.00000
    215       1.8874      0.00000
    216       1.8923      0.00000
    217       1.9095      0.00000
    218       1.9102      0.00000
    219       1.9341      0.00000
    220       1.9653      0.00000
    221       2.0006      0.00000
    222       2.0392      0.00000
    223       2.0805      0.00000
    224       2.1238      0.00000
    225       2.1670      0.00000
    226       2.1727      0.00000
    227       2.1973      0.00000
    228       2.2092      0.00000
    229       2.2373      0.00000
    230       2.2521      0.00000
    231       2.2856      0.00000
    232       2.2983      0.00000
    233       2.3378      0.00000
    234       2.3477      0.00000
    235       2.3923      0.00000
    236       2.3995      0.00000
    237       2.4481      0.00000
    238       2.4530      0.00000
    239       2.5048      0.00000
    240       2.5078      0.00000
    241       2.5618      0.00000
    242       2.5634      0.00000
    243       2.6189      0.00000
    244       2.6194      0.00000
    245       2.6753      0.00000
    246       2.6755      0.00000
    247       2.7305      0.00000
    248       2.7313      0.00000
    249       2.7848      0.00000
    250       2.7854      0.00000
    251       2.8369      0.00000
    252       2.8375      0.00000
    253       2.8850      0.00000
    254       2.8883      0.00000
    255       2.9278      0.00000
    256       2.9367      0.00000
    257       2.9617      0.00000
    258       2.9788      0.00000
    259       2.9881      0.00000
    260       3.0300      0.00000
    261       3.0728      0.00000
    262       3.1181      0.00000
    263       3.1600      0.00000
    264       3.2302      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.2183      2.00000
      2     -20.2179      2.00000
      3     -20.2162      2.00000
      4     -20.2152      2.00000
      5     -20.2146      2.00000
      6     -20.2129      2.00000
      7     -20.2107      2.00000
      8     -20.2086      2.00000
      9     -20.2064      2.00000
     10     -20.2040      2.00000
     11     -20.2012      2.00000
     12     -20.1983      2.00000
     13     -20.1954      2.00000
     14     -20.1923      2.00000
     15     -20.1891      2.00000
     16     -20.1859      2.00000
     17     -20.1826      2.00000
     18     -20.1793      2.00000
     19     -20.1760      2.00000
     20     -20.1728      2.00000
     21     -20.1696      2.00000
     22     -20.1665      2.00000
     23     -20.1635      2.00000
     24     -20.1606      2.00000
     25     -20.1579      2.00000
     26     -20.1553      2.00000
     27     -20.1528      2.00000
     28     -20.1505      2.00000
     29     -20.1484      2.00000
     30     -20.1464      2.00000
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 k-point     5 :       0.2000    0.0000    0.2000
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 k-point     7 :       0.0000    0.0000    0.4000
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    200      -5.7939      2.00000
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    203       1.2498      0.00000
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    205       1.2607      0.00000
    206       1.2655      0.00000
    207       1.2775      0.00000
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    211       1.3291      0.00000
    212       1.3332      0.00000
    213       1.3634      0.00000
    214       1.3641      0.00000
    215       1.3981      0.00000
    216       1.4030      0.00000
    217       1.4344      0.00000
    218       1.4476      0.00000
    219       1.4720      0.00000
    220       1.4967      0.00000
    221       1.5099      0.00000
    222       1.5463      0.00000
    223       1.5502      0.00000
    224       1.5805      0.00000
    225       1.6067      0.00000
    226       1.6118      0.00000
    227       1.6381      0.00000
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    229       1.6661      0.00000
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    231       1.7273      0.00000
    232       1.7895      0.00000
    233       1.8516      0.00000
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 k-point     8 :       0.2000    0.0000    0.4000
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      2     -20.1775      2.00000
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     10     -20.1650      2.00000
     11     -20.1626      2.00000
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     14     -20.1549      2.00000
     15     -20.1521      2.00000
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     21     -20.1357      2.00000
     22     -20.1332      2.00000
     23     -20.1308      2.00000
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     26     -20.1242      2.00000
     27     -20.1223      2.00000
     28     -20.1205      2.00000
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     30     -20.1175      2.00000
     31     -20.1161      2.00000
     32     -20.1147      2.00000
     33     -20.1139      2.00000
     34     -20.1134      2.00000
     35     -20.1121      2.00000
     36     -20.1110      2.00000
     37     -20.1103      2.00000
     38     -20.1103      2.00000
     39     -20.1093      2.00000
     40     -20.1093      2.00000
     41     -11.9257      2.00000
     42     -11.9257      2.00000
     43     -11.9185      2.00000
     44     -11.9185      2.00000
     45     -11.9185      2.00000
     46     -11.9185      2.00000
     47     -11.9172      2.00000
     48     -11.9172      2.00000
     49     -11.9171      2.00000
     50     -11.9171      2.00000
     51     -11.9168      2.00000
     52     -11.9168      2.00000
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     54     -11.9164      2.00000
     55     -11.9158      2.00000
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     60     -11.9144      2.00000
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     65     -11.9133      2.00000
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     70     -11.9122      2.00000
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    201       1.3969      0.00000
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    206       1.4079      0.00000
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 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.1423      2.00000
      2     -20.1423      2.00000
      3     -20.1409      2.00000
      4     -20.1402      2.00000
      5     -20.1401      2.00000
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     10     -20.1357      2.00000
     11     -20.1347      2.00000
     12     -20.1335      2.00000
     13     -20.1323      2.00000
     14     -20.1311      2.00000
     15     -20.1300      2.00000
     16     -20.1288      2.00000
     17     -20.1276      2.00000
     18     -20.1265      2.00000
     19     -20.1254      2.00000
     20     -20.1243      2.00000
     21     -20.1234      2.00000
     22     -20.1224      2.00000
     23     -20.1216      2.00000
     24     -20.1208      2.00000
     25     -20.1201      2.00000
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     27     -20.1191      2.00000
     28     -20.1186      2.00000
     29     -20.1179      2.00000
     30     -20.1177      2.00000
     31     -20.1177      2.00000
     32     -20.1171      2.00000
     33     -20.1163      2.00000
     34     -20.1162      2.00000
     35     -20.1162      2.00000
     36     -20.1161      2.00000
     37     -20.1143      2.00000
     38     -20.1143      2.00000
     39     -20.1054      2.00000
     40     -20.1054      2.00000
     41     -11.8933      2.00000
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     43     -11.8921      2.00000
     44     -11.8916      2.00000
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     47     -11.8898      2.00000
     48     -11.8894      2.00000
     49     -11.8886      2.00000
     50     -11.8885      2.00000
     51     -11.8869      2.00000
     52     -11.8868      2.00000
     53     -11.8853      2.00000
     54     -11.8851      2.00000
     55     -11.8833      2.00000
     56     -11.8829      2.00000
     57     -11.8811      2.00000
     58     -11.8808      2.00000
     59     -11.8788      2.00000
     60     -11.8786      2.00000
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     70     -11.8680      2.00000
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    210       1.1354      0.00000
    211       1.1403      0.00000
    212       1.1424      0.00000
    213       1.1502      0.00000
    214       1.1548      0.00000
    215       1.1649      0.00000
    216       1.1666      0.00000
    217       1.1797      0.00000
    218       1.1834      0.00000
    219       1.1963      0.00000
    220       1.2001      0.00000
    221       1.2161      0.00000
    222       1.2163      0.00000
    223       1.2333      0.00000
    224       1.2360      0.00000
    225       1.2514      0.00000
    226       1.2546      0.00000
    227       1.2699      0.00000
    228       1.2717      0.00000
    229       1.2872      0.00000
    230       1.2874      0.00000
    231       1.3016      0.00000
    232       1.3023      0.00000
    233       1.3151      0.00000
    234       1.3159      0.00000
    235       1.3264      0.00000
    236       1.3270      0.00000
    237       1.3339      0.00000
    238       1.3342      0.00000
    239       1.3386      0.00000
    240       1.3387      0.00000
    241       1.6318      0.00000
    242       1.6320      0.00000
    243       1.6343      0.00000
    244       1.6371      0.00000
    245       1.6420      0.00000
    246       1.6482      0.00000
    247       1.6544      0.00000
    248       1.6626      0.00000
    249       1.6722      0.00000
    250       1.6840      0.00000
    251       1.6966      0.00000
    252       1.7125      0.00000
    253       1.7282      0.00000
    254       1.7486      0.00000
    255       1.7666      0.00000
    256       1.7862      0.00000
    257       1.7896      0.00000
    258       1.7917      0.00000
    259       1.8013      0.00000
    260       1.8057      0.00000
    261       1.8145      0.00000
    262       1.8191      0.00000
    263       1.8386      0.00000
    264       1.8446      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
 10.177  13.533  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.533  17.994  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.294   0.000  -0.000   8.399  -0.000   0.000
 -0.005  -0.006   0.000  -4.324   0.000  -0.000   8.445  -0.000
  0.000   0.000  -0.000   0.000  -4.294   0.000  -0.000   8.399
  0.000   0.000   8.399  -0.000   0.000 -18.563   0.000  -0.000
  0.019   0.025  -0.000   8.445  -0.000   0.000 -18.629   0.000
 -0.000  -0.000   0.000  -0.000   8.399  -0.000   0.000 -18.563
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.840  -0.003  -1.186   0.000  -0.000  -0.224   0.000
 -3.840   1.841   0.002   0.762   0.000   0.000   0.136   0.000
 -0.003   0.002   1.180  -0.001   0.000   0.073  -0.000   0.000
 -1.186   0.762  -0.001   2.362   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.182   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   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      5.0998: real time      5.1347
    FORLOC:  cpu time      0.5263: real time      0.5317
    FORNL :  cpu time     52.7379: real time     53.1624
    STRESS:  cpu time    255.3412: real time    257.4707
    FORCOR:  cpu time      1.1645: real time      1.1704
    FORHAR:  cpu time      0.7226: real time      0.7266
    MIXING:  cpu time      0.1130: real time      0.1137
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -8.14540

 E6    (eV) :    -6.0997
 E8    (eV) :    -2.0457
 % E8        : 25.11
    FORVDW:  cpu time      1.5856: real time      1.5933

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   314.46138   314.46138   314.46138
  Ewald  747582.20260************759876.67103    -0.00000     0.00000     0.00000
  Hartree755265.31788************758843.17710     0.00000     0.00000    -0.00000
  E(xc)   -1567.45134 -1566.55010 -1507.85661     0.00000    -0.00000     0.00000
  Local  ************************************     0.00000     0.00000    -0.00000
  n-local  -557.55877  -557.69222  -771.77810    -0.00000    -0.00000    -0.38989
  augment    23.89885    23.98416    21.35038     0.00000     0.00000    -0.00000
  Kinetic  7003.28025  7001.80745  5780.22385     0.00000     0.00000    -0.30235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.35962    -9.95956    -9.04207     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07333     0.09801    -0.10954     0.00000     0.00000     0.00000
  in kB      -0.05186     0.06932    -0.07747     0.00000     0.00000     0.00000
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2265.31
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000132.753788289  0.000000000     0.000000000  0.007532742  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062132.753788289  4.246223031     0.248841019  0.007532742  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.354E-14 0.233E+04 -.137E+03   -.187E-13 -.233E+04 0.144E+03   -.531E-18 -.488E-01 -.671E+01   -.349E-12 -.160E-01 0.148E-01
   0.461E-15 -.541E+03 -.133E+03   -.421E-14 0.541E+03 0.140E+03   -.265E-18 0.602E-04 -.686E+01   -.170E-13 -.118E-02 0.632E-03
   0.362E-13 0.601E+02 -.133E+03   0.826E-14 -.601E+02 0.140E+03   -.154E-19 0.123E-04 -.686E+01   -.587E-14 -.265E-03 0.616E-03
   0.439E-13 -.210E+04 -.133E+03   0.930E-14 0.210E+04 0.140E+03   0.955E-18 0.204E-03 -.686E+01   -.572E-13 0.610E-02 -.445E-02
   -.104E-14 -.198E+04 -.133E+03   -.174E-13 0.198E+04 0.140E+03   0.706E-18 0.243E-03 -.686E+01   -.404E-13 0.404E-02 -.610E-02
   0.155E-16 0.114E+04 -.133E+03   -.184E-13 -.114E+04 0.140E+03   -.370E-18 0.210E-03 -.686E+01   0.640E-13 -.358E-02 0.804E-03
   0.444E-13 0.102E+04 -.133E+03   0.117E-13 -.102E+04 0.140E+03   0.158E-18 0.432E-04 -.686E+01   0.679E-14 -.915E-03 0.936E-03
   0.341E-13 -.421E+03 -.133E+03   0.931E-14 0.421E+03 0.140E+03   0.816E-18 0.129E-04 -.686E+01   -.869E-13 -.991E-04 0.705E-03
   -.767E-15 -.301E+03 -.133E+03   -.187E-13 0.301E+03 0.140E+03   0.908E-19 -.184E-04 -.686E+01   0.986E-13 0.516E-03 0.703E-03
   0.775E-15 -.150E+04 -.133E+03   -.185E-13 0.150E+04 0.140E+03   0.120E-17 -.606E-04 -.686E+01   -.579E-13 -.183E-02 -.698E-03
   0.458E-13 0.126E+04 -.133E+03   0.907E-14 -.126E+04 0.140E+03   -.721E-18 0.325E-03 -.686E+01   -.246E-13 -.462E-02 0.631E-03
   0.277E-15 0.902E+03 -.133E+03   -.832E-14 -.902E+03 0.140E+03   -.234E-18 -.786E-04 -.686E+01   0.105E-12 0.143E-02 0.959E-03
   0.388E-13 -.162E+04 -.133E+03   0.121E-13 0.162E+04 0.140E+03   0.295E-18 0.178E-03 -.686E+01   -.271E-13 -.540E-02 -.192E-02
   0.409E-13 -.180E+03 -.133E+03   0.978E-14 0.180E+03 0.140E+03   0.729E-18 -.245E-04 -.686E+01   -.364E-13 0.597E-03 0.632E-03
   -.178E-14 0.661E+03 -.133E+03   -.359E-14 -.661E+03 0.140E+03   0.764E-18 -.110E-03 -.686E+01   0.801E-13 0.218E-02 0.729E-03
   0.333E-13 0.541E+03 -.133E+03   -.727E-14 -.541E+03 0.140E+03   -.455E-19 -.602E-04 -.686E+01   0.680E-16 0.118E-02 0.632E-03
   0.259E-15 -.601E+02 -.133E+03   -.889E-14 0.601E+02 0.140E+03   0.267E-18 -.123E-04 -.686E+01   -.250E-14 0.265E-03 0.616E-03
   0.422E-13 -.186E+04 -.133E+03   0.977E-14 0.186E+04 0.140E+03   0.551E-18 0.249E-03 -.686E+01   -.499E-13 -.108E-02 -.555E-02
   -.207E-15 -.174E+04 -.133E+03   -.912E-14 0.174E+04 0.140E+03   0.736E-18 0.296E-03 -.686E+01   -.485E-13 -.464E-02 -.329E-02
   -.182E-14 0.421E+03 -.133E+03   -.836E-14 -.421E+03 0.140E+03   -.307E-19 -.129E-04 -.686E+01   0.109E-12 0.991E-04 0.705E-03
   0.422E-13 0.301E+03 -.133E+03   -.571E-14 -.301E+03 0.140E+03   0.299E-18 0.184E-04 -.686E+01   -.112E-12 -.516E-03 0.703E-03
   0.432E-13 0.781E+03 -.133E+03   0.697E-14 -.781E+03 0.140E+03   0.130E-17 -.125E-03 -.686E+01   0.565E-13 0.246E-02 0.874E-03
   0.242E-16 0.138E+04 -.133E+03   -.622E-14 -.138E+04 0.140E+03   0.721E-18 0.299E-03 -.686E+01   -.463E-13 -.236E-02 -.411E-03
   -.136E-14 0.180E+03 -.133E+03   -.626E-14 -.180E+03 0.140E+03   0.313E-19 0.245E-04 -.686E+01   0.341E-13 -.597E-03 0.632E-03
   0.416E-13 0.174E+04 -.133E+03   0.959E-14 -.174E+04 0.140E+03   0.397E-18 -.296E-03 -.686E+01   -.199E-12 0.464E-02 -.329E-02
   0.448E-13 0.198E+04 -.133E+03   -.630E-14 -.198E+04 0.140E+03   -.130E-18 -.243E-03 -.686E+01   -.259E-12 -.404E-02 -.610E-02
   0.377E-13 -.138E+04 -.133E+03   0.100E-13 0.138E+04 0.140E+03   0.854E-19 -.299E-03 -.686E+01   -.746E-13 0.236E-02 -.411E-03
   -.904E-15 -.102E+04 -.133E+03   -.388E-14 0.102E+04 0.140E+03   -.889E-20 -.432E-04 -.686E+01   -.937E-13 0.915E-03 0.936E-03
   0.467E-13 -.661E+03 -.133E+03   -.581E-14 0.661E+03 0.140E+03   0.992E-19 0.110E-03 -.686E+01   -.150E-12 -.218E-02 0.729E-03
   0.479E-13 -.114E+04 -.133E+03   -.771E-14 0.114E+04 0.140E+03   0.413E-18 -.210E-03 -.686E+01   -.135E-12 0.358E-02 0.804E-03
   0.423E-13 -.233E+04 -.137E+03   -.110E-13 0.233E+04 0.144E+03   0.752E-18 0.488E-01 -.671E+01   -.128E-13 0.160E-01 0.148E-01
   -.173E-14 -.222E+04 -.133E+03   -.886E-14 0.222E+04 0.140E+03   -.976E-18 0.907E-03 -.686E+01   -.890E-13 0.104E-01 0.436E-02
   -.344E-14 0.186E+04 -.133E+03   -.491E-14 -.186E+04 0.140E+03   0.306E-18 -.249E-03 -.686E+01   -.189E-12 0.108E-02 -.555E-02
   -.470E-14 0.210E+04 -.133E+03   -.952E-14 -.210E+04 0.140E+03   -.121E-17 -.204E-03 -.686E+01   -.226E-12 -.610E-02 -.445E-02
   0.790E-15 -.126E+04 -.133E+03   -.105E-13 0.126E+04 0.140E+03   0.143E-18 -.325E-03 -.686E+01   -.755E-13 0.462E-02 0.631E-03
   0.395E-13 0.222E+04 -.133E+03   0.804E-14 -.222E+04 0.140E+03   0.158E-17 -.907E-03 -.686E+01   -.207E-12 -.104E-01 0.436E-02
   0.474E-13 -.902E+03 -.133E+03   0.822E-14 0.902E+03 0.140E+03   0.191E-19 0.786E-04 -.686E+01   -.193E-12 -.143E-02 0.959E-03
   0.166E-14 -.781E+03 -.133E+03   -.811E-14 0.781E+03 0.140E+03   -.990E-18 0.125E-03 -.686E+01   -.166E-12 -.246E-02 0.874E-03
   -.174E-14 0.162E+04 -.133E+03   -.768E-14 -.162E+04 0.140E+03   0.410E-18 -.178E-03 -.686E+01   -.161E-12 0.540E-02 -.192E-02
   0.313E-13 0.150E+04 -.133E+03   -.667E-14 -.150E+04 0.140E+03   -.115E-17 0.606E-04 -.686E+01   -.128E-12 0.183E-02 -.698E-03
   0.759E-14 -.406E+03 -.325E+02   0.275E-14 0.406E+03 0.385E+02   -.101E-19 0.110E-03 -.603E+01   0.264E-13 -.122E-02 -.237E-03
   0.758E-14 0.150E+02 -.325E+02   0.159E-14 -.150E+02 0.385E+02   -.176E-19 -.265E-05 -.603E+01   0.555E-14 -.653E-04 0.233E-04
   0.943E-15 0.451E+02 -.325E+02   -.443E-14 -.451E+02 0.385E+02   -.489E-20 -.719E-05 -.603E+01   0.118E-13 -.150E-03 0.271E-04
   0.118E-14 -.255E+03 -.325E+02   -.474E-14 0.255E+03 0.385E+02   0.173E-20 0.171E-05 -.603E+01   -.332E-14 0.220E-03 0.109E-03
   0.675E-15 -.135E+03 -.325E+02   -.105E-14 0.135E+03 0.385E+02   0.758E-20 0.201E-05 -.603E+01   0.110E-13 -.307E-03 0.647E-04
   0.817E-14 -.451E+02 -.325E+02   0.208E-14 0.451E+02 0.385E+02   -.863E-20 0.719E-05 -.603E+01   0.744E-14 0.150E-03 0.271E-04
   0.829E-15 -.150E+02 -.325E+02   -.378E-14 0.150E+02 0.385E+02   0.205E-19 0.265E-05 -.603E+01   0.850E-14 0.653E-04 0.233E-04
   0.709E-14 -.225E+03 -.325E+02   0.185E-14 0.225E+03 0.385E+02   -.289E-20 0.407E-04 -.603E+01   -.157E-13 -.395E-03 0.122E-03
   0.558E-15 -.195E+03 -.325E+02   -.471E-14 0.195E+03 0.385E+02   -.710E-21 0.450E-04 -.603E+01   -.126E-13 -.653E-03 0.102E-03
   0.136E-14 -.751E+02 -.325E+02   -.407E-14 0.751E+02 0.385E+02   0.192E-19 0.109E-05 -.603E+01   0.310E-13 0.129E-03 0.262E-04
   0.109E-14 -.316E+03 -.325E+02   0.219E-15 0.316E+03 0.385E+02   0.923E-20 -.879E-04 -.603E+01   0.439E-14 0.128E-02 0.430E-04
   0.673E-14 -.346E+03 -.325E+02   0.331E-14 0.346E+03 0.385E+02   -.735E-20 -.546E-04 -.603E+01   0.119E-13 0.800E-03 -.596E-04
   0.814E-14 -.165E+03 -.325E+02   0.224E-14 0.165E+03 0.385E+02   0.917E-20 0.251E-04 -.603E+01   -.106E-13 -.571E-03 0.708E-04
   0.105E-14 -.376E+03 -.325E+02   -.423E-14 0.376E+03 0.385E+02   0.250E-20 0.191E-04 -.603E+01   0.147E-13 -.215E-03 -.597E-04
   0.627E-14 -.105E+03 -.325E+02   0.261E-14 0.105E+03 0.385E+02   0.176E-19 -.419E-05 -.603E+01   -.509E-14 -.296E-04 0.436E-04
   0.969E-15 0.165E+03 -.325E+02   -.425E-14 -.165E+03 0.385E+02   0.112E-19 -.251E-04 -.603E+01   0.197E-13 0.571E-03 0.708E-04
   0.254E-15 0.346E+03 -.325E+02   -.105E-14 -.346E+03 0.385E+02   -.133E-20 0.546E-04 -.603E+01   -.608E-14 -.800E-03 -.596E-04
   0.747E-14 0.496E+03 -.325E+02   0.243E-14 -.496E+03 0.385E+02   -.251E-19 0.850E-04 -.603E+01   -.305E-13 -.571E-03 -.147E-03
   0.723E-15 0.406E+03 -.325E+02   -.451E-14 -.406E+03 0.385E+02   0.119E-20 -.110E-03 -.603E+01   -.235E-13 0.122E-02 -.237E-03
   0.654E-14 0.376E+03 -.325E+02   0.226E-14 -.376E+03 0.385E+02   0.322E-20 -.191E-04 -.603E+01   -.175E-13 0.215E-03 -.597E-04
   0.776E-14 -.526E+03 -.325E+02   0.285E-14 0.526E+03 0.385E+02   0.104E-19 -.121E-03 -.603E+01   0.178E-13 0.975E-03 -.661E-04
   0.922E-15 -.496E+03 -.325E+02   -.391E-14 0.496E+03 0.385E+02   0.140E-19 -.850E-04 -.603E+01   0.194E-13 0.571E-03 -.147E-03
   0.469E-15 0.526E+03 -.325E+02   0.452E-15 -.526E+03 0.385E+02   -.261E-20 0.121E-03 -.603E+01   -.260E-13 -.975E-03 -.661E-04
   0.900E-15 -.556E+03 -.325E+02   -.930E-15 0.556E+03 0.385E+02   -.601E-20 -.762E-03 -.603E+01   0.111E-13 0.191E-02 0.101E-04
   0.770E-14 -.584E+03 -.331E+02   0.232E-14 0.584E+03 0.392E+02   0.744E-20 0.201E-01 -.602E+01   0.229E-13 0.373E-02 0.110E-02
   0.877E-14 0.316E+03 -.325E+02   0.283E-14 -.316E+03 0.385E+02   0.839E-20 0.879E-04 -.603E+01   -.227E-15 -.128E-02 0.430E-04
   0.217E-16 0.285E+03 -.325E+02   -.405E-14 -.285E+03 0.385E+02   0.118E-19 0.605E-04 -.603E+01   0.149E-13 -.944E-03 0.922E-04
   0.848E-14 0.255E+03 -.325E+02   0.184E-14 -.255E+03 0.385E+02   -.418E-20 -.171E-05 -.603E+01   0.391E-14 -.220E-03 0.109E-03
   0.743E-14 0.556E+03 -.325E+02   0.229E-14 -.556E+03 0.385E+02   -.106E-19 0.762E-03 -.603E+01   -.155E-13 -.191E-02 0.101E-04
   0.545E-15 0.584E+03 -.331E+02   -.208E-14 -.584E+03 0.392E+02   0.329E-20 -.201E-01 -.602E+01   -.502E-13 -.373E-02 0.110E-02
   0.133E-14 0.225E+03 -.325E+02   -.360E-14 -.225E+03 0.385E+02   0.707E-20 -.407E-04 -.603E+01   0.238E-13 0.395E-03 0.122E-03
   0.816E-14 0.195E+03 -.325E+02   0.124E-14 -.195E+03 0.385E+02   -.358E-20 -.450E-04 -.603E+01   0.172E-13 0.653E-03 0.102E-03
   0.855E-14 -.466E+03 -.325E+02   0.208E-14 0.466E+03 0.385E+02   -.177E-19 0.388E-04 -.603E+01   0.213E-13 -.497E-03 -.807E-03
   0.106E-14 -.436E+03 -.325E+02   -.365E-14 0.436E+03 0.385E+02   0.157E-19 0.982E-04 -.603E+01   0.217E-13 -.120E-02 -.778E-03
   0.913E-14 -.285E+03 -.325E+02   0.212E-14 0.285E+03 0.385E+02   0.931E-20 -.605E-04 -.603E+01   -.796E-14 0.944E-03 0.922E-04
   0.586E-14 0.135E+03 -.325E+02   0.989E-15 -.135E+03 0.385E+02   0.724E-20 -.201E-05 -.603E+01   0.203E-14 0.307E-03 0.647E-04
   0.153E-14 0.105E+03 -.325E+02   0.310E-14 -.105E+03 0.385E+02   -.180E-19 0.419E-05 -.603E+01   0.238E-13 0.296E-04 0.436E-04
   0.816E-14 0.751E+02 -.325E+02   0.118E-14 -.751E+02 0.385E+02   -.208E-19 -.109E-05 -.603E+01   -.189E-13 -.129E-03 0.262E-04
   0.615E-15 0.466E+03 -.325E+02   -.499E-14 -.466E+03 0.385E+02   0.221E-19 -.388E-04 -.603E+01   -.222E-13 0.497E-03 -.807E-03
   0.710E-14 0.436E+03 -.325E+02   0.165E-14 -.436E+03 0.385E+02   -.152E-19 -.982E-04 -.603E+01   -.279E-13 0.120E-02 -.778E-03
   0.606E-13 -.203E+04 0.141E+03   0.611E-14 0.203E+04 -.179E+03   0.916E-18 0.127E-02 0.372E+02   -.604E-13 -.797E-02 0.217E-02
   -.632E-14 -.248E+04 0.141E+03   0.258E-14 0.248E+04 -.179E+03   0.269E-17 -.548E-03 0.372E+02   -.123E-13 0.766E-02 0.308E-02
   -.110E-14 -.188E+04 0.141E+03   0.428E-14 0.188E+04 -.179E+03   0.150E-18 0.284E-03 0.372E+02   -.143E-12 -.355E-02 0.133E-02
   -.801E-14 -.158E+04 0.141E+03   0.132E-13 0.158E+04 -.179E+03   -.101E-17 -.129E-02 0.372E+02   -.167E-12 0.550E-02 0.325E-04
   0.587E-13 -.173E+04 0.141E+03   0.147E-13 0.173E+04 -.179E+03   0.599E-18 -.808E-03 0.372E+02   -.194E-12 0.221E-02 0.112E-02
   0.683E-13 -.233E+04 0.141E+03   0.555E-14 0.233E+04 -.179E+03   0.501E-18 0.515E-03 0.372E+02   -.660E-13 -.852E-03 0.368E-02
   -.651E-14 -.218E+04 0.141E+03   -.128E-14 0.218E+04 -.179E+03   -.421E-19 0.121E-02 0.372E+02   -.479E-13 -.640E-02 0.341E-02
   0.706E-13 -.263E+04 0.141E+03   0.105E-13 0.263E+04 -.179E+03   -.341E-18 -.109E-02 0.372E+02   -.646E-13 0.108E-01 0.350E-02
   0.768E-13 -.143E+04 0.141E+03   0.618E-14 0.143E+04 -.179E+03   -.994E-18 -.971E-03 0.372E+02   -.262E-12 0.439E-02 -.521E-03
   0.633E-13 0.751E+02 0.141E+03   0.108E-13 -.751E+02 -.179E+03   -.542E-18 0.944E-04 0.372E+02   -.154E-12 -.326E-03 -.613E-03
   0.662E-13 -.113E+04 0.141E+03   0.514E-14 0.113E+04 -.179E+03   0.723E-18 0.376E-03 0.372E+02   -.342E-12 -.168E-02 -.101E-02
   -.356E-14 0.291E+04 0.145E+03   0.618E-14 -.291E+04 -.183E+03   -.176E-18 0.116E+00 0.373E+02   -.418E-12 -.214E-01 -.106E-01
   0.739E-13 0.278E+04 0.141E+03   0.158E-13 -.278E+04 -.178E+03   -.152E-18 -.265E-02 0.372E+02   -.277E-12 -.156E-01 -.591E-03
   -.563E-14 0.263E+04 0.141E+03   0.145E-13 -.263E+04 -.179E+03   -.202E-18 0.109E-02 0.372E+02   -.318E-12 -.108E-01 0.350E-02
   0.740E-13 0.248E+04 0.141E+03   0.620E-14 -.248E+04 -.179E+03   -.195E-17 0.548E-03 0.372E+02   -.388E-12 -.766E-02 0.308E-02
   -.634E-14 0.233E+04 0.141E+03   0.250E-14 -.233E+04 -.179E+03   0.428E-18 -.515E-03 0.372E+02   -.312E-12 0.852E-03 0.368E-02
   0.618E-13 0.218E+04 0.141E+03   0.526E-14 -.218E+04 -.179E+03   0.348E-18 -.121E-02 0.372E+02   -.323E-12 0.640E-02 0.341E-02
   -.325E-14 0.203E+04 0.141E+03   -.684E-15 -.203E+04 -.179E+03   -.633E-18 -.127E-02 0.372E+02   -.276E-12 0.797E-02 0.217E-02
   0.557E-13 0.188E+04 0.141E+03   -.100E-13 -.188E+04 -.179E+03   -.244E-18 -.284E-03 0.372E+02   -.248E-12 0.355E-02 0.133E-02
   -.202E-14 0.173E+04 0.141E+03   0.254E-13 -.173E+04 -.179E+03   0.420E-18 0.808E-03 0.372E+02   -.176E-12 -.221E-02 0.112E-02
   0.706E-13 0.158E+04 0.141E+03   0.117E-13 -.158E+04 -.179E+03   -.265E-19 0.129E-02 0.372E+02   -.147E-12 -.550E-02 0.325E-04
   -.290E-14 0.143E+04 0.141E+03   0.270E-14 -.143E+04 -.179E+03   0.173E-18 0.971E-03 0.372E+02   -.316E-13 -.439E-02 -.521E-03
   0.705E-13 0.128E+04 0.141E+03   0.770E-14 -.128E+04 -.179E+03   0.908E-19 0.250E-03 0.372E+02   -.127E-12 -.120E-02 -.797E-03
   -.462E-14 0.113E+04 0.141E+03   0.165E-14 -.113E+04 -.179E+03   -.351E-18 -.376E-03 0.372E+02   0.232E-13 0.168E-02 -.101E-02
   0.712E-13 0.977E+03 0.141E+03   0.634E-14 -.977E+03 -.179E+03   -.298E-17 -.667E-03 0.372E+02   -.417E-13 0.298E-02 -.981E-03
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   0.569E-13 0.676E+03 0.141E+03   -.140E-13 -.676E+03 -.179E+03   0.234E-17 -.351E-03 0.372E+02   -.164E-12 0.148E-02 -.837E-03
   -.341E-14 0.526E+03 0.141E+03   0.379E-13 -.526E+03 -.179E+03   -.218E-17 -.325E-04 0.372E+02   -.171E-13 0.140E-03 -.784E-03
   0.635E-13 0.376E+03 0.141E+03   0.388E-14 -.376E+03 -.179E+03   -.987E-18 0.182E-03 0.372E+02   -.318E-12 -.631E-03 -.669E-03
   -.539E-14 0.225E+03 0.141E+03   0.274E-14 -.225E+03 -.179E+03   -.137E-18 0.215E-03 0.372E+02   -.785E-13 -.728E-03 -.685E-03
   -.619E-14 -.278E+04 0.141E+03   0.135E-13 0.278E+04 -.178E+03   -.122E-17 0.265E-02 0.372E+02   -.102E-12 0.156E-01 -.591E-03
   -.174E-14 -.751E+02 0.141E+03   0.170E-14 0.751E+02 -.179E+03   0.672E-18 -.944E-04 0.372E+02   -.103E-12 0.326E-03 -.613E-03
   0.651E-13 -.225E+03 0.141E+03   0.541E-14 0.225E+03 -.179E+03   -.170E-17 -.215E-03 0.372E+02   -.129E-12 0.728E-03 -.685E-03
   -.474E-14 -.376E+03 0.141E+03   -.948E-16 0.376E+03 -.179E+03   -.655E-18 -.182E-03 0.372E+02   0.928E-13 0.631E-03 -.669E-03
   0.567E-13 -.526E+03 0.141E+03   0.117E-13 0.526E+03 -.179E+03   0.191E-17 0.325E-04 0.372E+02   -.226E-12 -.140E-03 -.784E-03
   -.446E-14 -.676E+03 0.141E+03   0.998E-14 0.676E+03 -.179E+03   -.177E-17 0.351E-03 0.372E+02   -.508E-13 -.148E-02 -.837E-03
   0.747E-13 -.826E+03 0.141E+03   0.340E-14 0.826E+03 -.179E+03   -.226E-17 0.616E-03 0.372E+02   -.265E-12 -.267E-02 -.797E-03
   -.457E-14 -.977E+03 0.141E+03   0.562E-16 0.977E+03 -.179E+03   0.199E-17 0.667E-03 0.372E+02   -.281E-12 -.298E-02 -.981E-03
   -.618E-14 -.128E+04 0.141E+03   -.178E-14 0.128E+04 -.179E+03   -.878E-18 -.250E-03 0.372E+02   -.161E-12 0.120E-02 -.797E-03
   0.668E-13 -.291E+04 0.145E+03   0.125E-14 0.291E+04 -.183E+03   -.203E-18 -.116E+00 0.373E+02   0.298E-13 0.214E-01 -.106E-01
 -----------------------------------------------------------------------------------------------
   0.221E-11 0.598E-07 -.974E+03   0.107E-12 0.318E-11 -.171E-12   0.127E-17 -.416E-16 0.974E+03   -.904E-11 -.504E-09 0.826E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171         0.000000     -0.005377     -0.068211
      0.00000     77.07925      0.06171        -0.000000     -0.000035     -0.000593
      2.00932     65.18774      2.18482         0.000000     -0.000002     -0.000622
      2.00932    107.99718      2.18482        -0.000000     -0.001157      0.000737
      0.00000    105.61888      0.06171        -0.000000     -0.000443      0.002882
      0.00000     43.78302      0.06171        -0.000000     -0.000098     -0.001046
      2.00932     46.16132      2.18482         0.000000     -0.000020     -0.001082
      2.00932     74.70095      2.18482         0.000000     -0.000010     -0.000637
      0.00000     72.32265      0.06171        -0.000000      0.000003     -0.000642
      0.00000     96.10567      0.06171        -0.000000      0.000025      0.000094
      2.00932     41.40472      2.18482         0.000000     -0.000147     -0.000928
      0.00000     48.53963      0.06171         0.000000      0.000042     -0.001004
      2.00932     98.48397      2.18482         0.000000     -0.000093      0.001128
      2.00932     69.94435      2.18482         0.000000      0.000009     -0.000612
      0.00000     53.29623      0.06171        -0.000000      0.000060     -0.000707
      2.00932     55.67453      2.18482        -0.000000      0.000035     -0.000593
      0.00000     67.56605      0.06171         0.000000      0.000002     -0.000622
      2.00932    103.24058      2.18482         0.000000     -0.000279      0.004214
      0.00000    100.86228      0.06171        -0.000000     -0.000190      0.002720
      0.00000     58.05284      0.06171         0.000000      0.000010     -0.000637
      2.00932     60.43114      2.18482        -0.000000     -0.000003     -0.000642
      2.00932     50.91793      2.18482        -0.000000      0.000068     -0.000877
      0.00000     39.02642      0.06171         0.000000     -0.000125     -0.000220
      0.00000     62.80944      0.06171        -0.000000     -0.000009     -0.000612
      2.00932     31.89151      2.18482         0.000000      0.000190      0.002720
      2.00932     27.13491      2.18482        -0.000000      0.000443      0.002882
      2.00932     93.72737      2.18482         0.000000      0.000125     -0.000220
      0.00000     86.59246      0.06171        -0.000000      0.000020     -0.001082
      2.00932     79.45756      2.18482         0.000000     -0.000060     -0.000707
      2.00932     88.97077      2.18482        -0.000000      0.000098     -0.001046
      2.00932    112.75379      2.18482         0.000000      0.005377     -0.068211
      0.00000    110.37549      0.06171         0.000000     -0.006386     -0.001624
      0.00000     29.51321      0.06171         0.000000      0.000279      0.004214
      0.00000     24.75660      0.06171        -0.000000      0.001157      0.000737
      0.00000     91.34907      0.06171        -0.000000      0.000147     -0.000928
      2.00932     22.37830      2.18482        -0.000000      0.006386     -0.001624
      2.00932     84.21416      2.18482        -0.000000     -0.000042     -0.001004
      0.00000     81.83586      0.06171        -0.000000     -0.000068     -0.000877
      0.00000     34.26981      0.06171         0.000000      0.000093      0.001128
      2.00932     36.64812      2.18482        -0.000000     -0.000025      0.000094
      2.00932     98.48397      3.27724         0.000000     -0.000145      0.000604
      2.00932     65.18774      3.27724        -0.000000     -0.000016      0.000442
      0.00000     62.80944      1.15413        -0.000000     -0.000039      0.000455
      0.00000     86.59246      1.15413        -0.000000      0.000047      0.000362
      0.00000     77.07925      1.15413        -0.000000     -0.000070      0.000477
      2.00932     69.94435      3.27724        -0.000000      0.000039      0.000455
      0.00000     67.56605      1.15413        -0.000000      0.000016      0.000442
      2.00932     84.21416      3.27724        -0.000000     -0.000056      0.000389
      0.00000     81.83586      1.15413        -0.000000     -0.000108      0.000424
      0.00000     72.32265      1.15413        -0.000000      0.000027      0.000471
      0.00000     91.34907      1.15413        -0.000000      0.000222      0.000370
      2.00932     93.72737      3.27724         0.000000      0.000171      0.000410
      2.00932     79.45756      3.27724        -0.000000     -0.000108      0.000457
      0.00000     96.10567      1.15413        -0.000000      0.000017      0.000468
      2.00932     74.70095      3.27724         0.000000     -0.000014      0.000478
      0.00000     53.29623      1.15413        -0.000000      0.000108      0.000457
      0.00000     39.02642      1.15413        -0.000000     -0.000171      0.000410
      2.00932     27.13491      3.27724         0.000000      0.000186      0.000586
      0.00000     34.26981      1.15413         0.000000      0.000145      0.000604
      2.00932     36.64812      3.27724         0.000000     -0.000017      0.000468
      2.00932    107.99718      3.27724         0.000000     -0.000408      0.000256
      0.00000    105.61888      1.15413        -0.000000     -0.000186      0.000586
      0.00000     24.75660      1.15413         0.000000      0.000408      0.000256
      0.00000    110.37549      1.15413        -0.000000     -0.001490      0.000155
      2.00932    112.75379      3.27724        -0.000000     -0.000084      0.040246
      2.00932     41.40472      3.27724        -0.000000     -0.000222      0.000370
      0.00000     43.78302      1.15413        -0.000000     -0.000159      0.000351
      2.00932     46.16132      3.27724         0.000000     -0.000047      0.000362
      2.00932     22.37830      3.27724        -0.000000      0.001490      0.000155
      0.00000     20.00000      1.15413         0.000000      0.000084      0.040246
      0.00000     48.53963      1.15413        -0.000000      0.000056      0.000389
      2.00932     50.91793      3.27724        -0.000000      0.000108      0.000424
      2.00932    103.24058      3.27724         0.000000     -0.000185      0.001098
      0.00000    100.86228      1.15413        -0.000000     -0.000206      0.000955
      2.00932     88.97077      3.27724        -0.000000      0.000159      0.000351
      2.00932     55.67453      3.27724         0.000000      0.000070      0.000477
      0.00000     58.05284      1.15413        -0.000000      0.000014      0.000478
      2.00932     60.43114      3.27724        -0.000000     -0.000027      0.000471
      0.00000     29.51321      1.15413         0.000000      0.000185      0.001098
      2.00932     31.89151      3.27724        -0.000000      0.000206      0.000955
      2.00932     98.48397      1.02490         0.000000      0.000321     -0.001674
      0.00000    105.61888      3.14801         0.000000     -0.000702     -0.002944
      0.00000     96.10567      3.14801         0.000000      0.000169     -0.000598
      0.00000     91.34907      3.14801         0.000000     -0.000244      0.000454
      2.00932     93.72737      1.02490        -0.000000     -0.000085     -0.000279
      2.00932    103.24058      1.02490        -0.000000     -0.000155     -0.004881
      0.00000    100.86228      3.14801        -0.000000      0.000152     -0.003531
      2.00932    107.99718      1.02490        -0.000000     -0.001398     -0.000807
      2.00932     88.97077      1.02490         0.000000     -0.000236      0.000644
      2.00932     65.18774      1.02490        -0.000000      0.000042      0.000133
      2.00932     84.21416      1.02490         0.000000      0.000041      0.000601
      0.00000     20.00000      3.14801        -0.000000     -0.016061      0.026263
      2.00932     22.37830      1.02490         0.000000      0.006804      0.002328
      0.00000     24.75660      3.14801        -0.000000      0.001398     -0.000807
      2.00932     27.13491      1.02490         0.000000      0.000702     -0.002944
      0.00000     29.51321      3.14801        -0.000000      0.000155     -0.004881
      2.00932     31.89151      1.02490        -0.000000     -0.000152     -0.003531
      0.00000     34.26981      3.14801         0.000000     -0.000321     -0.001674
      2.00932     36.64812      1.02490         0.000000     -0.000169     -0.000598
      0.00000     39.02642      3.14801        -0.000000      0.000085     -0.000279
      2.00932     41.40472      1.02490        -0.000000      0.000244      0.000454
      0.00000     43.78302      3.14801         0.000000      0.000236      0.000644
      2.00932     46.16132      1.02490         0.000000      0.000105      0.000686
      0.00000     48.53963      3.14801         0.000000     -0.000041      0.000601
      2.00932     50.91793      1.02490         0.000000     -0.000140      0.000450
      0.00000     53.29623      3.14801        -0.000000     -0.000162      0.000243
      2.00932     55.67453      1.02490        -0.000000     -0.000116      0.000110
      0.00000     58.05284      3.14801         0.000000     -0.000014      0.000143
      2.00932     60.43114      1.02490        -0.000000      0.000078      0.000130
      0.00000     62.80944      3.14801         0.000000      0.000093      0.000108
      0.00000    110.37549      3.14801        -0.000000     -0.006804      0.002328
      0.00000     67.56605      3.14801         0.000000     -0.000042      0.000133
      2.00932     69.94435      1.02490        -0.000000     -0.000093      0.000108
      0.00000     72.32265      3.14801        -0.000000     -0.000078      0.000130
      2.00932     74.70095      1.02490         0.000000      0.000014      0.000143
      0.00000     77.07925      3.14801         0.000000      0.000116      0.000110
      2.00932     79.45756      1.02490        -0.000000      0.000162      0.000243
      0.00000     81.83586      3.14801         0.000000      0.000140      0.000450
      0.00000     86.59246      3.14801         0.000000     -0.000105      0.000686
      2.00932    112.75379      1.02490         0.000000      0.016061      0.026263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.007639


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -807.88189187 eV

  energy  without entropy=     -807.88189187  energy(sigma->0) =     -807.88189187
 


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


    POTLOK:  cpu time      0.8511: real time      0.8559


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


 writing wavefunctions
     LOOP+:  cpu time  11977.9098: real time  12078.4313
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   641853. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     126935. kBytes
   fftplans  :      55773. kBytes
   grid      :      96337. kBytes
   one-center:         92. kBytes
   wavefun   :     332716. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    12063.360
                            User time (sec):    11921.740
                          System time (sec):      141.620
                         Elapsed time (sec):    12166.396
  
                   Maximum memory used (kb):     1401268.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1692169
                          Major page faults:           85
                 Voluntary context switches:         2549
