 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  21:32:29
 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  0.169  0.000  0.015-  70 1.09  92 1.16
   2  0.576  0.000  0.015-  45 1.09 116 1.16
   3  0.492  0.500  0.515-  42 1.09  90 1.16
   4  0.797  0.500  0.515-  61 1.09  88 1.16
   5  0.780  0.000  0.015-  62 1.09  82 1.16
   6  0.339  0.000  0.015-  67 1.09 102 1.16
   7  0.356  0.500  0.515-  68 1.09 103 1.16
   8  0.559  0.500  0.515-  55 1.09 115 1.16
   9  0.542  0.000  0.015-  50 1.09 114 1.16
  10  0.712  0.000  0.015-  54 1.09  83 1.16
  11  0.322  0.500  0.515-  66 1.09 101 1.16
  12  0.373  0.000  0.015-  71 1.09 104 1.16
  13  0.729  0.500  0.515-  41 1.09  81 1.16
  14  0.525  0.500  0.515-  46 1.09 113 1.16
  15  0.407  0.000  0.015-  56 1.09 106 1.16
  16  0.424  0.500  0.515-  76 1.09 107 1.16
  17  0.508  0.000  0.015-  47 1.09 112 1.16
  18  0.763  0.500  0.515-  73 1.09  86 1.16
  19  0.746  0.000  0.015-  74 1.09  87 1.16
  20  0.441  0.000  0.015-  77 1.09 108 1.16
  21  0.458  0.500  0.515-  78 1.09 109 1.16
  22  0.390  0.500  0.515-  72 1.09 105 1.16
  23  0.305  0.000  0.015-  57 1.09 100 1.16
  24  0.475  0.000  0.015-  43 1.09 110 1.16
  25  0.254  0.500  0.515-  80 1.09  97 1.16
  26  0.220  0.500  0.515-  58 1.09  95 1.16
  27  0.695  0.500  0.515-  52 1.09  85 1.16
  28  0.644  0.000  0.015-  44 1.09 119 1.16
  29  0.593  0.500  0.515-  53 1.09 117 1.16
  30  0.661  0.500  0.515-  75 1.09  89 1.16
  31  0.831  0.500  0.515-  65 1.09 120 1.16
  32  0.814  0.000  0.015-  64 1.09 111 1.16
  33  0.237  0.000  0.015-  79 1.09  96 1.16
  34  0.203  0.000  0.015-  63 1.09  94 1.16
  35  0.678  0.000  0.015-  51 1.09  84 1.16
  36  0.186  0.500  0.515-  69 1.09  93 1.16
  37  0.627  0.500  0.515-  48 1.09  91 1.16
  38  0.610  0.000  0.015-  49 1.09 118 1.16
  39  0.271  0.000  0.015-  59 1.09  98 1.16
  40  0.288  0.500  0.515-  60 1.09  99 1.16
  41  0.729  0.500  0.772-  13 1.09
  42  0.492  0.500  0.772-   3 1.09
  43  0.475  0.000  0.272-  24 1.09
  44  0.644  0.000  0.272-  28 1.09
  45  0.576  0.000  0.272-   2 1.09
  46  0.525  0.500  0.772-  14 1.09
  47  0.508  0.000  0.272-  17 1.09
  48  0.627  0.500  0.772-  37 1.09
  49  0.610  0.000  0.272-  38 1.09
  50  0.542  0.000  0.272-   9 1.09
  51  0.678  0.000  0.272-  35 1.09
  52  0.695  0.500  0.772-  27 1.09
  53  0.593  0.500  0.772-  29 1.09
  54  0.712  0.000  0.272-  10 1.09
  55  0.559  0.500  0.772-   8 1.09
  56  0.407  0.000  0.272-  15 1.09
  57  0.305  0.000  0.272-  23 1.09
  58  0.220  0.500  0.772-  26 1.09
  59  0.271  0.000  0.272-  39 1.09
  60  0.288  0.500  0.772-  40 1.09
  61  0.797  0.500  0.772-   4 1.09
  62  0.780  0.000  0.272-   5 1.09
  63  0.203  0.000  0.272-  34 1.09
  64  0.814  0.000  0.272-  32 1.09
  65  0.831  0.500  0.772-  31 1.09
  66  0.322  0.500  0.772-  11 1.09
  67  0.339  0.000  0.272-   6 1.09
  68  0.356  0.500  0.772-   7 1.09
  69  0.186  0.500  0.772-  36 1.09
  70  0.169  0.000  0.272-   1 1.09
  71  0.373  0.000  0.272-  12 1.09
  72  0.390  0.500  0.772-  22 1.09
  73  0.763  0.500  0.772-  18 1.09
  74  0.746  0.000  0.272-  19 1.09
  75  0.661  0.500  0.772-  30 1.09
  76  0.424  0.500  0.772-  16 1.09
  77  0.441  0.000  0.272-  20 1.09
  78  0.458  0.500  0.772-  21 1.09
  79  0.237  0.000  0.272-  33 1.09
  80  0.254  0.500  0.772-  25 1.09
  81  0.729  0.500  0.241-  13 1.16
  82  0.780  0.000  0.741-   5 1.16
  83  0.712  0.000  0.741-  10 1.16
  84  0.678  0.000  0.741-  35 1.16
  85  0.695  0.500  0.241-  27 1.16
  86  0.763  0.500  0.241-  18 1.16
  87  0.746  0.000  0.741-  19 1.16
  88  0.797  0.500  0.241-   4 1.16
  89  0.661  0.500  0.241-  30 1.16
  90  0.492  0.500  0.241-   3 1.16
  91  0.627  0.500  0.241-  37 1.16
  92  0.169  0.000  0.741-   1 1.16
  93  0.186  0.500  0.241-  36 1.16
  94  0.203  0.000  0.741-  34 1.16
  95  0.220  0.500  0.241-  26 1.16
  96  0.237  0.000  0.741-  33 1.16
  97  0.254  0.500  0.241-  25 1.16
  98  0.271  0.000  0.741-  39 1.16
  99  0.288  0.500  0.241-  40 1.16
 100  0.305  0.000  0.741-  23 1.16
 101  0.322  0.500  0.241-  11 1.16
 102  0.339  0.000  0.741-   6 1.16
 103  0.356  0.500  0.241-   7 1.16
 104  0.373  0.000  0.741-  12 1.16
 105  0.390  0.500  0.241-  22 1.16
 106  0.407  0.000  0.741-  15 1.16
 107  0.424  0.500  0.241-  16 1.16
 108  0.441  0.000  0.741-  20 1.16
 109  0.458  0.500  0.241-  21 1.16
 110  0.475  0.000  0.741-  24 1.16
 111  0.814  0.000  0.741-  32 1.16
 112  0.508  0.000  0.741-  17 1.16
 113  0.525  0.500  0.241-  14 1.16
 114  0.542  0.000  0.741-   9 1.16
 115  0.559  0.500  0.241-   8 1.16
 116  0.576  0.000  0.741-   2 1.16
 117  0.593  0.500  0.241-  29 1.16
 118  0.610  0.000  0.741-  38 1.16
 119  0.644  0.000  0.741-  28 1.16
 120  0.831  0.500  0.241-  31 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    27.8749574278
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = ( 118.3632862105,   0.0000000000,   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 :    2390.6547

  direct lattice vectors                    reciprocal lattice vectors
   118.363286210  0.000000000  0.000000000     0.008448566  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   118.363286210  4.756604528  4.246223031     0.008448566  0.210234001  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.168971314  0.000000000  0.014532289
     0.576391235  0.000000000  0.014532289
     0.491512085  0.500000000  0.514532289
     0.797077026  0.500000000  0.514532289
     0.780101196  0.000000000  0.014532289
     0.338729615  0.000000000  0.014532289
     0.355705445  0.500000000  0.514532289
     0.559415405  0.500000000  0.514532289
     0.542439575  0.000000000  0.014532289
     0.712197876  0.000000000  0.014532289
     0.321753784  0.500000000  0.514532289
     0.372681275  0.000000000  0.014532289
     0.729173706  0.500000000  0.514532289
     0.525463745  0.500000000  0.514532289
     0.406632935  0.000000000  0.014532289
     0.423608765  0.500000000  0.514532289
     0.508487915  0.000000000  0.014532289
     0.763125366  0.500000000  0.514532289
     0.746149536  0.000000000  0.014532289
     0.440584595  0.000000000  0.014532289
     0.457560425  0.500000000  0.514532289
     0.389657105  0.500000000  0.514532289
     0.304777954  0.000000000  0.014532289
     0.474536255  0.000000000  0.014532289
     0.253850464  0.500000000  0.514532289
     0.219898804  0.500000000  0.514532289
     0.695222046  0.500000000  0.514532289
     0.644294555  0.000000000  0.014532289
     0.593367065  0.500000000  0.514532289
     0.661270385  0.500000000  0.514532289
     0.831028686  0.500000000  0.514532289
     0.814052856  0.000000000  0.014532289
     0.236874634  0.000000000  0.014532289
     0.202922974  0.000000000  0.014532289
     0.678246216  0.000000000  0.014532289
     0.185947144  0.500000000  0.514532289
     0.627318725  0.500000000  0.514532289
     0.610342895  0.000000000  0.014532289
     0.270826294  0.000000000  0.014532289
     0.287802124  0.500000000  0.514532289
     0.729173706  0.500000000  0.771801134
     0.491512085  0.500000000  0.771801134
     0.474536255  0.000000000  0.271801134
     0.644294555  0.000000000  0.271801134
     0.576391235  0.000000000  0.271801134
     0.525463745  0.500000000  0.771801134
     0.508487915  0.000000000  0.271801134
     0.627318725  0.500000000  0.771801134
     0.610342895  0.000000000  0.271801134
     0.542439575  0.000000000  0.271801134
     0.678246216  0.000000000  0.271801134
     0.695222046  0.500000000  0.771801134
     0.593367065  0.500000000  0.771801134
     0.712197876  0.000000000  0.271801134
     0.559415405  0.500000000  0.771801134
     0.406632935  0.000000000  0.271801134
     0.304777954  0.000000000  0.271801134
     0.219898804  0.500000000  0.771801134
     0.270826294  0.000000000  0.271801134
     0.287802124  0.500000000  0.771801134
     0.797077026  0.500000000  0.771801134
     0.780101196  0.000000000  0.271801134
     0.202922974  0.000000000  0.271801134
     0.814052856  0.000000000  0.271801134
     0.831028686  0.500000000  0.771801134
     0.321753784  0.500000000  0.771801134
     0.338729615  0.000000000  0.271801134
     0.355705445  0.500000000  0.771801134
     0.185947144  0.500000000  0.771801134
     0.168971314  0.000000000  0.271801134
     0.372681275  0.000000000  0.271801134
     0.389657105  0.500000000  0.771801134
     0.763125366  0.500000000  0.771801134
     0.746149536  0.000000000  0.271801134
     0.661270385  0.500000000  0.771801134
     0.423608765  0.500000000  0.771801134
     0.440584595  0.000000000  0.271801134
     0.457560425  0.500000000  0.771801134
     0.236874634  0.000000000  0.271801134
     0.253850464  0.500000000  0.771801134
     0.729173706  0.500000000  0.241366530
     0.780101196  0.000000000  0.741366530
     0.712197876  0.000000000  0.741366530
     0.678246216  0.000000000  0.741366530
     0.695222046  0.500000000  0.241366530
     0.763125366  0.500000000  0.241366530
     0.746149536  0.000000000  0.741366530
     0.797077026  0.500000000  0.241366530
     0.661270385  0.500000000  0.241366530
     0.491512085  0.500000000  0.241366530
     0.627318725  0.500000000  0.241366530
     0.168971314  0.000000000  0.741366530
     0.185947144  0.500000000  0.241366530
     0.202922974  0.000000000  0.741366530
     0.219898804  0.500000000  0.241366530
     0.236874634  0.000000000  0.741366530
     0.253850464  0.500000000  0.241366530
     0.270826294  0.000000000  0.741366530
     0.287802124  0.500000000  0.241366530
     0.304777954  0.000000000  0.741366530
     0.321753784  0.500000000  0.241366530
     0.338729615  0.000000000  0.741366530
     0.355705445  0.500000000  0.241366530
     0.372681275  0.000000000  0.741366530
     0.389657105  0.500000000  0.241366530
     0.406632935  0.000000000  0.741366530
     0.423608765  0.500000000  0.241366530
     0.440584595  0.000000000  0.741366530
     0.457560425  0.500000000  0.241366530
     0.474536255  0.000000000  0.741366530
     0.814052856  0.000000000  0.741366530
     0.508487915  0.000000000  0.741366530
     0.525463745  0.500000000  0.241366530
     0.542439575  0.000000000  0.741366530
     0.559415405  0.500000000  0.241366530
     0.576391235  0.000000000  0.741366530
     0.593367065  0.500000000  0.241366530
     0.610342895  0.000000000  0.741366530
     0.644294555  0.000000000  0.741366530
     0.831028686  0.500000000  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:    1    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.008448566  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.008448566  0.042046800  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  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=  12402
   dimension x,y,z NGX =  1176 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  2352 NGYF=   96 NGZF=   84
   support grid    NGXF=  2352 NGYF=   96 NGZF=   84
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  16.52, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.03, 33.55, 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. 289.53 11.64 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=  -0.320E-24a.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.               =      19.92       134.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.902102  1.704726 11.072270  0.813789
  Thomas-Fermi vector in A             =   2.025265
 
 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 :     2390.65
      direct lattice vectors                 reciprocal lattice vectors
   118.363286210  0.000000000  0.000000000     0.008448566  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   118.363286210  4.756604528  4.246223031     0.008448566  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2390.65
      direct lattice vectors                 reciprocal lattice vectors
   118.363286210  0.000000000  0.000000000     0.008448566  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  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
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.16897131  0.00000000  0.01453229
   0.57639124  0.00000000  0.01453229
   0.49151208  0.50000000  0.51453229
   0.79707703  0.50000000  0.51453229
   0.78010120  0.00000000  0.01453229
   0.33872961  0.00000000  0.01453229
   0.35570544  0.50000000  0.51453229
   0.55941541  0.50000000  0.51453229
   0.54243958  0.00000000  0.01453229
   0.71219788  0.00000000  0.01453229
   0.32175378  0.50000000  0.51453229
   0.37268127  0.00000000  0.01453229
   0.72917371  0.50000000  0.51453229
   0.52546375  0.50000000  0.51453229
   0.40663293  0.00000000  0.01453229
   0.42360876  0.50000000  0.51453229
   0.50848792  0.00000000  0.01453229
   0.76312537  0.50000000  0.51453229
   0.74614954  0.00000000  0.01453229
   0.44058459  0.00000000  0.01453229
   0.45756042  0.50000000  0.51453229
   0.38965710  0.50000000  0.51453229
   0.30477795  0.00000000  0.01453229
   0.47453625  0.00000000  0.01453229
   0.25385046  0.50000000  0.51453229
   0.21989880  0.50000000  0.51453229
   0.69522205  0.50000000  0.51453229
   0.64429456  0.00000000  0.01453229
   0.59336707  0.50000000  0.51453229
   0.66127039  0.50000000  0.51453229
   0.83102869  0.50000000  0.51453229
   0.81405286  0.00000000  0.01453229
   0.23687463  0.00000000  0.01453229
   0.20292297  0.00000000  0.01453229
   0.67824622  0.00000000  0.01453229
   0.18594714  0.50000000  0.51453229
   0.62731873  0.50000000  0.51453229
   0.61034290  0.00000000  0.01453229
   0.27082629  0.00000000  0.01453229
   0.28780212  0.50000000  0.51453229
   0.72917371  0.50000000  0.77180113
   0.49151208  0.50000000  0.77180113
   0.47453625  0.00000000  0.27180113
   0.64429456  0.00000000  0.27180113
   0.57639124  0.00000000  0.27180113
   0.52546375  0.50000000  0.77180113
   0.50848792  0.00000000  0.27180113
   0.62731873  0.50000000  0.77180113
   0.61034290  0.00000000  0.27180113
   0.54243958  0.00000000  0.27180113
   0.67824622  0.00000000  0.27180113
   0.69522205  0.50000000  0.77180113
   0.59336707  0.50000000  0.77180113
   0.71219788  0.00000000  0.27180113
   0.55941541  0.50000000  0.77180113
   0.40663293  0.00000000  0.27180113
   0.30477795  0.00000000  0.27180113
   0.21989880  0.50000000  0.77180113
   0.27082629  0.00000000  0.27180113
   0.28780212  0.50000000  0.77180113
   0.79707703  0.50000000  0.77180113
   0.78010120  0.00000000  0.27180113
   0.20292297  0.00000000  0.27180113
   0.81405286  0.00000000  0.27180113
   0.83102869  0.50000000  0.77180113
   0.32175378  0.50000000  0.77180113
   0.33872961  0.00000000  0.27180113
   0.35570544  0.50000000  0.77180113
   0.18594714  0.50000000  0.77180113
   0.16897131  0.00000000  0.27180113
   0.37268127  0.00000000  0.27180113
   0.38965710  0.50000000  0.77180113
   0.76312537  0.50000000  0.77180113
   0.74614954  0.00000000  0.27180113
   0.66127039  0.50000000  0.77180113
   0.42360876  0.50000000  0.77180113
   0.44058459  0.00000000  0.27180113
   0.45756042  0.50000000  0.77180113
   0.23687463  0.00000000  0.27180113
   0.25385046  0.50000000  0.77180113
   0.72917371  0.50000000  0.24136653
   0.78010120  0.00000000  0.74136653
   0.71219788  0.00000000  0.74136653
   0.67824622  0.00000000  0.74136653
   0.69522205  0.50000000  0.24136653
   0.76312537  0.50000000  0.24136653
   0.74614954  0.00000000  0.74136653
   0.79707703  0.50000000  0.24136653
   0.66127039  0.50000000  0.24136653
   0.49151208  0.50000000  0.24136653
   0.62731873  0.50000000  0.24136653
   0.16897131  0.00000000  0.74136653
   0.18594714  0.50000000  0.24136653
   0.20292297  0.00000000  0.74136653
   0.21989880  0.50000000  0.24136653
   0.23687463  0.00000000  0.74136653
   0.25385046  0.50000000  0.24136653
   0.27082629  0.00000000  0.74136653
   0.28780212  0.50000000  0.24136653
   0.30477795  0.00000000  0.74136653
   0.32175378  0.50000000  0.24136653
   0.33872961  0.00000000  0.74136653
   0.35570544  0.50000000  0.24136653
   0.37268127  0.00000000  0.74136653
   0.38965710  0.50000000  0.24136653
   0.40663293  0.00000000  0.74136653
   0.42360876  0.50000000  0.24136653
   0.44058459  0.00000000  0.74136653
   0.45756042  0.50000000  0.24136653
   0.47453625  0.00000000  0.74136653
   0.81405286  0.00000000  0.74136653
   0.50848792  0.00000000  0.74136653
   0.52546375  0.50000000  0.24136653
   0.54243958  0.00000000  0.74136653
   0.55941541  0.50000000  0.24136653
   0.57639124  0.00000000  0.74136653
   0.59336707  0.50000000  0.24136653
   0.61034290  0.00000000  0.74136653
   0.64429456  0.00000000  0.74136653
   0.83102869  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  68.22356074  0.00000000  0.06170734
  58.17698559  2.37830226  2.18481886
  94.34465615  2.37830226  2.18481886
  92.33534112  0.00000000  0.06170734
  40.09315031  0.00000000  0.06170734
  42.10246534  2.37830226  2.18481886
  66.21424571  2.37830226  2.18481886
  64.20493068  0.00000000  0.06170734
  84.29808099  0.00000000  0.06170734
  38.08383528  2.37830226  2.18481886
  44.11178037  0.00000000  0.06170734
  86.30739602  2.37830226  2.18481886
  62.19561565  2.37830226  2.18481886
  48.13041043  0.00000000  0.06170734
  50.13972547  2.37830226  2.18481886
  60.18630062  0.00000000  0.06170734
  90.32602609  2.37830226  2.18481886
  88.31671106  0.00000000  0.06170734
  52.14904050  0.00000000  0.06170734
  54.15835553  2.37830226  2.18481886
  46.12109540  2.37830226  2.18481886
  36.07452025  0.00000000  0.06170734
  56.16767056  0.00000000  0.06170734
  30.04657516  2.37830226  2.18481886
  26.02794509  2.37830226  2.18481886
  82.28876596  2.37830226  2.18481886
  76.26082087  0.00000000  0.06170734
  70.23287578  2.37830226  2.18481886
  78.27013590  2.37830226  2.18481886
  98.36328621  2.37830226  2.18481886
  96.35397118  0.00000000  0.06170734
  28.03726012  0.00000000  0.06170734
  24.01863006  0.00000000  0.06170734
  80.27945093  0.00000000  0.06170734
  22.00931503  2.37830226  2.18481886
  74.25150584  2.37830226  2.18481886
  72.24219081  0.00000000  0.06170734
  32.05589019  0.00000000  0.06170734
  34.06520522  2.37830226  2.18481886
  86.30739602  2.37830226  3.27723975
  58.17698559  2.37830226  3.27723975
  56.16767056  0.00000000  1.15412824
  76.26082087  0.00000000  1.15412824
  68.22356074  0.00000000  1.15412824
  62.19561565  2.37830226  3.27723975
  60.18630062  0.00000000  1.15412824
  74.25150584  2.37830226  3.27723975
  72.24219081  0.00000000  1.15412824
  64.20493068  0.00000000  1.15412824
  80.27945093  0.00000000  1.15412824
  82.28876596  2.37830226  3.27723975
  70.23287578  2.37830226  3.27723975
  84.29808099  0.00000000  1.15412824
  66.21424571  2.37830226  3.27723975
  48.13041043  0.00000000  1.15412824
  36.07452025  0.00000000  1.15412824
  26.02794509  2.37830226  3.27723975
  32.05589019  0.00000000  1.15412824
  34.06520522  2.37830226  3.27723975
  94.34465615  2.37830226  3.27723975
  92.33534112  0.00000000  1.15412824
  24.01863006  0.00000000  1.15412824
  96.35397118  0.00000000  1.15412824
  98.36328621  2.37830226  3.27723975
  38.08383528  2.37830226  3.27723975
  40.09315031  0.00000000  1.15412824
  42.10246534  2.37830226  3.27723975
  22.00931503  2.37830226  3.27723975
  20.00000000  0.00000000  1.15412824
  44.11178037  0.00000000  1.15412824
  46.12109540  2.37830226  3.27723975
  90.32602609  2.37830226  3.27723975
  88.31671106  0.00000000  1.15412824
  78.27013590  2.37830226  3.27723975
  50.13972547  2.37830226  3.27723975
  52.14904050  0.00000000  1.15412824
  54.15835553  2.37830226  3.27723975
  28.03726012  0.00000000  1.15412824
  30.04657516  2.37830226  3.27723975
  86.30739602  2.37830226  1.02489612
  92.33534112  0.00000000  3.14800763
  84.29808099  0.00000000  3.14800763
  80.27945093  0.00000000  3.14800763
  82.28876596  2.37830226  1.02489612
  90.32602609  2.37830226  1.02489612
  88.31671106  0.00000000  3.14800763
  94.34465615  2.37830226  1.02489612
  78.27013590  2.37830226  1.02489612
  58.17698559  2.37830226  1.02489612
  74.25150584  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  24.01863006  0.00000000  3.14800763
  26.02794509  2.37830226  1.02489612
  28.03726012  0.00000000  3.14800763
  30.04657516  2.37830226  1.02489612
  32.05589019  0.00000000  3.14800763
  34.06520522  2.37830226  1.02489612
  36.07452025  0.00000000  3.14800763
  38.08383528  2.37830226  1.02489612
  40.09315031  0.00000000  3.14800763
  42.10246534  2.37830226  1.02489612
  44.11178037  0.00000000  3.14800763
  46.12109540  2.37830226  1.02489612
  48.13041043  0.00000000  3.14800763
  50.13972547  2.37830226  1.02489612
  52.14904050  0.00000000  3.14800763
  54.15835553  2.37830226  1.02489612
  56.16767056  0.00000000  3.14800763
  96.35397118  0.00000000  3.14800763
  60.18630062  0.00000000  3.14800763
  62.19561565  2.37830226  1.02489612
  64.20493068  0.00000000  3.14800763
  66.21424571  2.37830226  1.02489612
  68.22356074  0.00000000  3.14800763
  70.23287578  2.37830226  1.02489612
  72.24219081  0.00000000  3.14800763
  76.26082087  0.00000000  3.14800763
  98.36328621  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  147049
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  146637
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  146520
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  146881
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  146614
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  146479
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  146204
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  146469
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  146412

 maximum and minimum number of plane-waves per node :     37244    35949

 maximum number of plane-waves:    147049
 maximum index in each direction: 
   IXMAX=  289   IYMAX=   11   IZMAX=   10
   IXMIN= -289   IYMIN=  -12   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   673280. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     133604. kBytes
   fftplans  :      58341. kBytes
   grid      :     101154. kBytes
   one-center:         92. kBytes
   wavefun   :     350089. kBytes
 
     INWAV:  cpu time     16.2036: real time     16.3184
 Broyden mixing: mesh for mixing (old mesh)
   NGX =579   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 279657 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          814 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 1x 7x 8
 Maximum number of reciprocal cells20x 1x 1

    FEWALD:  cpu time      0.0113: real time      0.0113


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




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


    POTLOK:  cpu time      0.8667: real time      0.8723
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time    220.4068: real time    222.2621
       DOS:  cpu time      0.0030: real time      0.0032
    CHARGE:  cpu time      5.0945: real time      5.1264
    MIXING:  cpu time      0.0317: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time    226.4157: real time    228.3090

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) :-0.8721779E+03  (-0.2791017E+02)
 number of electron     400.0000007 magnetization 
 augmentation part       13.6411488 magnetization 

 Broyden mixing:
  rms(total) = 0.52545E+01    rms(broyden)= 0.52545E+01
  rms(prec ) = 0.52649E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -734170.00274023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1355.23903003
  PAW double counting   =     12623.55221712   -12694.32292450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5287.44628897
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -872.17790614 eV

  energy without entropy =     -872.17790614  energy(sigma->0) =     -872.17790614


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




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


    POTLOK:  cpu time      0.8717: real time      0.8763
    SETDIJ:  cpu time      0.0130: real time      0.0132
     EDDAV:  cpu time    220.3372: real time    222.1166
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      5.1148: real time      5.1478
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time    226.3704: real time    228.1877

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.6047385E+02  (-0.1205639E+02)
 number of electron     400.0000005 magnetization 
 augmentation part       12.4062470 magnetization 

 Broyden mixing:
  rms(total) = 0.28609E+01    rms(broyden)= 0.28609E+01
  rms(prec ) = 0.28645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4684
  1.4684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -734798.93176720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1396.67589456
  PAW double counting   =     20018.51893341   -20097.04326176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4631.72665909
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -811.70405967 eV

  energy without entropy =     -811.70405967  energy(sigma->0) =     -811.70405967


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




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


    POTLOK:  cpu time      0.8691: real time      0.8742
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    222.6237: real time    224.4850
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      5.1136: real time      5.1475
    MIXING:  cpu time      0.0311: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time    228.6528: real time    230.5533

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.1160334E+02  (-0.3964593E+01)
 number of electron     400.0000005 magnetization 
 augmentation part       12.2486734 magnetization 

 Broyden mixing:
  rms(total) = 0.12524E+01    rms(broyden)= 0.12524E+01
  rms(prec ) = 0.12532E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5334
  1.0041  2.0627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735128.20166210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1419.42425932
  PAW double counting   =     28825.59476101   -28908.65835237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4309.06252866
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -800.10072239 eV

  energy without entropy =     -800.10072239  energy(sigma->0) =     -800.10072239


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




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


    POTLOK:  cpu time      0.8641: real time      0.8696
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time    237.9835: real time    239.9992
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      5.1137: real time      5.1462
    MIXING:  cpu time      0.0309: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time    244.0049: real time    246.0586

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.2728867E+00  (-0.5300098E+00)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8415664 magnetization 

 Broyden mixing:
  rms(total) = 0.38212E+00    rms(broyden)= 0.38212E+00
  rms(prec ) = 0.38251E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4743
  2.1289  0.8985  1.3956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735229.43949792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1427.17989984
  PAW double counting   =     34659.00510546   -34743.54199170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4213.83415174
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.82783565 eV

  energy without entropy =     -799.82783565  energy(sigma->0) =     -799.82783565


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




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


    POTLOK:  cpu time      0.8663: real time      0.8713
    SETDIJ:  cpu time      0.0099: real time      0.0099
     EDDAV:  cpu time    230.4259: real time    232.4104
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      5.0912: real time      5.1307
    MIXING:  cpu time      0.0332: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time    236.4291: real time    238.4583

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) : 0.8708420E-01  (-0.5485698E-01)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8211134 magnetization 

 Broyden mixing:
  rms(total) = 0.11899E+00    rms(broyden)= 0.11899E+00
  rms(prec ) = 0.11917E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4743
  2.2668  1.0217  1.0217  1.5870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735210.73758142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.29705907
  PAW double counting   =     35839.26993059   -35923.11662347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4232.25633663
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74075145 eV

  energy without entropy =     -799.74075145  energy(sigma->0) =     -799.74075145


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




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


    POTLOK:  cpu time      0.8642: real time      0.8691
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time    251.5929: real time    253.6378
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      5.1198: real time      5.1532
    MIXING:  cpu time      0.0342: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time    257.6265: real time    259.7098

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) :-0.9764991E-02  (-0.6972033E-02)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8561136 magnetization 

 Broyden mixing:
  rms(total) = 0.47455E-01    rms(broyden)= 0.47455E-01
  rms(prec ) = 0.47636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4466
  2.2334  1.6063  1.6063  0.8936  0.8936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735211.61460800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.40607688
  PAW double counting   =     36204.80372376   -36288.35288114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4231.79562835
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75051644 eV

  energy without entropy =     -799.75051644  energy(sigma->0) =     -799.75051644


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




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


    POTLOK:  cpu time      0.8687: real time      0.8730
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    237.1813: real time    239.1549
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      5.0973: real time      5.1362
    MIXING:  cpu time      0.0333: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time    243.1960: real time    245.2130

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) :-0.1828876E-02  (-0.5597203E-03)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8503068 magnetization 

 Broyden mixing:
  rms(total) = 0.23298E-01    rms(broyden)= 0.23298E-01
  rms(prec ) = 0.23573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5583
  2.6199  2.2870  1.4630  0.9369  0.9369  1.1061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735217.91672569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.69893018
  PAW double counting   =     36155.12729196   -36238.61866212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4225.84598005
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75234532 eV

  energy without entropy =     -799.75234532  energy(sigma->0) =     -799.75234532


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




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


    POTLOK:  cpu time      0.8660: real time      0.8722
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time    245.9455: real time    248.3627
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      5.1008: real time      5.1534
    MIXING:  cpu time      0.0341: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time    251.9621: real time    254.4383

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) :-0.5002184E-03  (-0.1791601E-03)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8487817 magnetization 

 Broyden mixing:
  rms(total) = 0.48859E-02    rms(broyden)= 0.48859E-02
  rms(prec ) = 0.58439E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5120
  2.7026  2.3251  1.4067  1.4067  0.9221  0.9221  0.8986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735222.98380182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.84266451
  PAW double counting   =     36146.20967048   -36229.60942266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4221.01475645
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75284554 eV

  energy without entropy =     -799.75284554  energy(sigma->0) =     -799.75284554


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




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


    POTLOK:  cpu time      0.8709: real time      0.8758
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    258.1270: real time    260.3180
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      5.1002: real time      5.1347
    MIXING:  cpu time      0.0357: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time    264.1480: real time    266.3785

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) : 0.3604464E-03  (-0.3761616E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8496800 magnetization 

 Broyden mixing:
  rms(total) = 0.41046E-02    rms(broyden)= 0.41045E-02
  rms(prec ) = 0.51251E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4662
  2.7066  2.3628  1.5439  1.5439  0.8912  0.8912  0.8952  0.8952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735225.10605065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.85090162
  PAW double counting   =     36138.45453433   -36221.85397032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4218.90070049
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75248509 eV

  energy without entropy =     -799.75248509  energy(sigma->0) =     -799.75248509


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




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


    POTLOK:  cpu time      0.8695: real time      0.8743
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time    248.0982: real time    250.1454
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      5.1464: real time      5.1869
    MIXING:  cpu time      0.0360: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time    254.1670: real time    256.2598

 eigenvalue-minimisations  :  5976
 total energy-change (2. order) : 0.4044521E-03  (-0.5417006E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8498410 magnetization 

 Broyden mixing:
  rms(total) = 0.30242E-02    rms(broyden)= 0.30242E-02
  rms(prec ) = 0.42277E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5237
  2.6791  2.6138  2.1852  1.5102  1.0628  0.9127  0.9127  0.9186  0.9186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735227.39532759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.86054136
  PAW double counting   =     36133.84535317   -36217.25067731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4216.61477068
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75208064 eV

  energy without entropy =     -799.75208064  energy(sigma->0) =     -799.75208064


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




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


    POTLOK:  cpu time      0.8694: real time      0.8749
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time    263.8764: real time    266.2818
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      5.0919: real time      5.1298
    MIXING:  cpu time      0.0382: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time    269.8920: real time    272.3411

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) : 0.7067168E-03  (-0.1253389E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8497730 magnetization 

 Broyden mixing:
  rms(total) = 0.25295E-02    rms(broyden)= 0.25295E-02
  rms(prec ) = 0.37387E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  3.1753  2.6071  2.3367  1.4894  1.4894  0.9404  0.9269  0.9269  0.9108  0.9108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735231.68065644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.87817919
  PAW double counting   =     36130.60096693   -36214.01439392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4212.33827010
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75137392 eV

  energy without entropy =     -799.75137392  energy(sigma->0) =     -799.75137392


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




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


    POTLOK:  cpu time      0.8699: real time      0.8767
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    249.6352: real time    251.6843
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      5.1367: real time      5.1695
    MIXING:  cpu time      0.0370: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time    255.6939: real time    257.7830

 eigenvalue-minimisations  :  6040
 total energy-change (2. order) : 0.8621761E-03  (-0.2967896E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8493655 magnetization 

 Broyden mixing:
  rms(total) = 0.21731E-02    rms(broyden)= 0.21731E-02
  rms(prec ) = 0.32848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7589
  4.9851  2.6560  2.3842  2.1168  1.5100  0.9496  0.9496  1.0345  0.9318  0.9150
  0.9150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735238.30125007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89652896
  PAW double counting   =     36130.40411335   -36213.82031159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4205.73239280
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75051174 eV

  energy without entropy =     -799.75051174  energy(sigma->0) =     -799.75051174


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




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


    POTLOK:  cpu time      0.8714: real time      0.8761
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time    257.0448: real time    259.3191
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      5.1063: real time      5.1396
    MIXING:  cpu time      0.0390: real time      0.0392
    --------------------------------------------
      LOOP:  cpu time    263.0783: real time    265.3908

 eigenvalue-minimisations  :  6344
 total energy-change (2. order) : 0.1074226E-02  (-0.6017089E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8492753 magnetization 

 Broyden mixing:
  rms(total) = 0.15903E-02    rms(broyden)= 0.15902E-02
  rms(prec ) = 0.26098E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0048
  7.9218  2.6170  2.4922  2.2674  1.5325  1.5325  1.1098  0.9325  0.9325  0.8944
  0.9123  0.9123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735248.68682547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90226140
  PAW double counting   =     36130.93268170   -36214.34561284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4195.35474273
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74943752 eV

  energy without entropy =     -799.74943752  energy(sigma->0) =     -799.74943752


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




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


    POTLOK:  cpu time      0.8707: real time      0.8754
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    245.1014: real time    247.1847
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      5.1173: real time      5.1607
    MIXING:  cpu time      0.0372: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time    251.1428: real time    253.2747

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) : 0.7304305E-03  (-0.7608364E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8493986 magnetization 

 Broyden mixing:
  rms(total) = 0.17694E-02    rms(broyden)= 0.17694E-02
  rms(prec ) = 0.25322E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8542
  7.9307  2.6184  2.4868  2.2585  1.5361  1.5361  1.1148  0.9333  0.9333  0.8921
  0.9124  0.9124  0.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735256.21809931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89851938
  PAW double counting   =     36131.82441932   -36215.23380256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4187.82254433
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74870709 eV

  energy without entropy =     -799.74870709  energy(sigma->0) =     -799.74870709


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




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


    POTLOK:  cpu time      0.8763: real time      0.8818
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    239.5938: real time    241.6373
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      5.1008: real time      5.1360
    MIXING:  cpu time      0.0406: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time    245.6233: real time    247.7079

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.7199640E-05  (-0.3384512E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8492594 magnetization 

 Broyden mixing:
  rms(total) = 0.24503E-02    rms(broyden)= 0.24502E-02
  rms(prec ) = 0.30302E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7397
  7.8294  2.6235  2.4758  2.2601  1.5163  1.5163  1.1117  0.9321  0.9321  0.9122
  0.9122  0.8937  0.2201  0.2201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735257.41320526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89978821
  PAW double counting   =     36131.77664874   -36215.18669266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4186.62805373
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74871429 eV

  energy without entropy =     -799.74871429  energy(sigma->0) =     -799.74871429


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




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


    POTLOK:  cpu time      0.8698: real time      0.8746
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    246.3429: real time    248.3517
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      5.1201: real time      5.1547
    MIXING:  cpu time      0.0412: real time      0.0414
    --------------------------------------------
      LOOP:  cpu time    252.3954: real time    254.4439

 eigenvalue-minimisations  :  5944
 total energy-change (2. order) : 0.5192283E-04  (-0.1749000E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8492746 magnetization 

 Broyden mixing:
  rms(total) = 0.25373E-02    rms(broyden)= 0.25373E-02
  rms(prec ) = 0.30907E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6833
  7.7604  2.6149  2.4845  2.2491  1.4960  1.4960  1.1152  0.9336  0.9336  0.8899
  0.9140  0.9140  0.5692  0.5692  0.3098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735258.00849840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89930738
  PAW double counting   =     36131.96544024   -36215.37516656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4186.03254543
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74866236 eV

  energy without entropy =     -799.74866236  energy(sigma->0) =     -799.74866236


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




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


    POTLOK:  cpu time      0.8704: real time      0.8753
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time    259.6083: real time    261.7025
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      5.0907: real time      5.1283
    MIXING:  cpu time      0.0426: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time    265.6303: real time    267.7676

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.8081202E-05  (-0.1032364E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8492954 magnetization 

 Broyden mixing:
  rms(total) = 0.30167E-02    rms(broyden)= 0.30167E-02
  rms(prec ) = 0.34894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8048
  8.1936  1.6534  1.6534  2.5391  2.5391  2.2283  1.5692  1.5692  1.1512  0.9329
  0.9329  0.9261  0.9185  0.9185  0.5761  0.5761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735258.39900980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89879521
  PAW double counting   =     36132.01196755   -36215.42151699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4185.64169066
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74865428 eV

  energy without entropy =     -799.74865428  energy(sigma->0) =     -799.74865428


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




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


    POTLOK:  cpu time      0.8698: real time      0.8749
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time    241.5787: real time    243.5901
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      5.1136: real time      5.1477
    MIXING:  cpu time      0.0437: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time    247.6239: real time    249.6748

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) : 0.1775527E-03  (-0.8103031E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8492814 magnetization 

 Broyden mixing:
  rms(total) = 0.15091E-02    rms(broyden)= 0.15091E-02
  rms(prec ) = 0.22362E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8796
  9.8930  1.8209  1.8209  2.7274  2.4783  2.2337  1.5063  1.0003  1.0003  1.1458
  1.1458  0.9001  0.9274  0.9274  0.9395  0.9395  0.5468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735261.79648057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89698261
  PAW double counting   =     36131.58521157   -36214.99332749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4182.24366326
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74847673 eV

  energy without entropy =     -799.74847673  energy(sigma->0) =     -799.74847673


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




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


    POTLOK:  cpu time      0.8703: real time      0.8751
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time    248.1070: real time    250.1566
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      5.0822: real time      5.1171
    MIXING:  cpu time      0.0457: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time    254.1236: real time    256.2132

 eigenvalue-minimisations  :  5976
 total energy-change (2. order) : 0.2209455E-03  (-0.2203548E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8491568 magnetization 

 Broyden mixing:
  rms(total) = 0.43784E-02    rms(broyden)= 0.43784E-02
  rms(prec ) = 0.46229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9373
 11.2035  2.8621  2.4837  2.3447  1.3145  1.3145  1.8824  1.8824  1.4162  1.2885
  0.9570  0.9570  0.9461  0.9461  0.9358  0.9358  0.6009  0.6009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735268.51583720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89785770
  PAW double counting   =     36131.25525313   -36214.66290684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4175.52542299
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74825579 eV

  energy without entropy =     -799.74825579  energy(sigma->0) =     -799.74825579


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




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


    POTLOK:  cpu time      0.8708: real time      0.8756
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time    246.8435: real time    248.9037
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      5.1322: real time      5.1657
    MIXING:  cpu time      0.0463: real time      0.0466
    --------------------------------------------
      LOOP:  cpu time    252.9067: real time    255.0054

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.1211219E-03  (-0.1854922E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490997 magnetization 

 Broyden mixing:
  rms(total) = 0.15496E-02    rms(broyden)= 0.15495E-02
  rms(prec ) = 0.20819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9064
 11.6518  2.9649  2.5634  2.4045  1.3767  1.3767  1.6423  1.6423  1.4854  1.4854
  0.9352  0.9352  0.9876  0.9876  0.9267  0.9267  0.6717  0.6717  0.5852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735270.77240925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90143632
  PAW double counting   =     36131.46226771   -36214.87112372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4173.27110613
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74813466 eV

  energy without entropy =     -799.74813466  energy(sigma->0) =     -799.74813466


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




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


    POTLOK:  cpu time      0.8708: real time      0.8756
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time    250.4544: real time    252.5049
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      5.0900: real time      5.1367
    MIXING:  cpu time      0.0507: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time    256.4838: real time    258.5861

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.1610584E-04  (-0.2124508E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8491576 magnetization 

 Broyden mixing:
  rms(total) = 0.25510E-02    rms(broyden)= 0.25510E-02
  rms(prec ) = 0.28805E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0126
 12.9623  4.2588  2.7181  1.3595  1.3595  2.3393  2.0309  1.7365  1.5154  1.0195
  1.0195  1.1077  0.9230  0.9230  0.9141  0.9141  0.9297  0.9297  0.6453  0.6453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735272.82510247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.89994643
  PAW double counting   =     36131.69285577   -36215.10152534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4171.21709336
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74811856 eV

  energy without entropy =     -799.74811856  energy(sigma->0) =     -799.74811856


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




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


    POTLOK:  cpu time      0.8669: real time      0.8723
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time    288.8473: real time    291.2495
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      5.1213: real time      5.1548
    MIXING:  cpu time      0.0500: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time    294.9044: real time    297.3458

 eigenvalue-minimisations  :  7216
 total energy-change (2. order) : 0.1315011E-03  (-0.4917112E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490668 magnetization 

 Broyden mixing:
  rms(total) = 0.17017E-02    rms(broyden)= 0.17017E-02
  rms(prec ) = 0.20640E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1338
 15.3218  5.0878  2.7042  2.4896  2.2533  1.3718  1.3718  1.5907  1.5907  1.2176
  1.2176  1.1122  0.9306  0.9306  0.9042  0.9042  0.9071  0.8078  0.8078  0.6445
  0.6445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735279.86198562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90246630
  PAW double counting   =     36131.42285022   -36214.83168640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4164.18243196
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74798706 eV

  energy without entropy =     -799.74798706  energy(sigma->0) =     -799.74798706


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




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


    POTLOK:  cpu time      0.8684: real time      0.8733
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time    242.3648: real time    244.3682
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      5.0868: real time      5.1223
    MIXING:  cpu time      0.0527: real time      0.0530
    --------------------------------------------
      LOOP:  cpu time    248.3907: real time    250.4349

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) : 0.1182055E-03  (-0.1082503E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490539 magnetization 

 Broyden mixing:
  rms(total) = 0.10911E-02    rms(broyden)= 0.10911E-02
  rms(prec ) = 0.15032E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1706
 16.7368  5.6988  2.7733  2.4539  2.2578  1.3800  1.3800  1.9174  1.5097  1.2427
  1.2427  1.1137  0.9315  0.9315  0.9080  0.9054  0.9054  0.8026  0.8026  0.6288
  0.6150  0.6150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735284.89043392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90412487
  PAW double counting   =     36130.91386672   -36214.32315569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4159.15507124
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74786885 eV

  energy without entropy =     -799.74786885  energy(sigma->0) =     -799.74786885


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




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


    POTLOK:  cpu time      0.8676: real time      0.8723
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time    275.8858: real time    278.2196
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      5.1283: real time      5.1646
    MIXING:  cpu time      0.0547: real time      0.0550
    --------------------------------------------
      LOOP:  cpu time    281.9543: real time    284.3295

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) : 0.1011015E-03  (-0.8820170E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490608 magnetization 

 Broyden mixing:
  rms(total) = 0.15622E-02    rms(broyden)= 0.15622E-02
  rms(prec ) = 0.17932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3130
 18.9707  6.6803  2.9237  2.4940  2.4940  1.3795  1.3795  2.2223  1.4872  1.3051
  1.3051  1.1110  0.8826  0.8826  0.9167  0.9215  0.9215  0.9132  0.9132  0.9006
  0.9006  0.6475  0.6475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735291.66778650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90833531
  PAW double counting   =     36130.70641976   -36214.11621358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4152.38132315
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74776775 eV

  energy without entropy =     -799.74776775  energy(sigma->0) =     -799.74776775


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




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


    POTLOK:  cpu time      0.8678: real time      0.8741
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time    241.2892: real time    243.2943
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      5.0859: real time      5.1211
    MIXING:  cpu time      0.0571: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time    247.3165: real time    249.3634

 eigenvalue-minimisations  :  5832
 total energy-change (2. order) : 0.3281346E-04  (-0.1405425E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490155 magnetization 

 Broyden mixing:
  rms(total) = 0.18190E-02    rms(broyden)= 0.18190E-02
  rms(prec ) = 0.19698E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4371
 21.4323  7.9783  3.1376  1.3810  1.3810  2.5064  2.3439  2.3439  1.5291  1.5291
  1.3692  1.3692  1.1066  0.8881  0.8881  0.9599  0.9599  0.9065  0.9065  0.8772
  0.8772  0.6497  0.6497  0.5199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735296.87996780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91131279
  PAW double counting   =     36130.73156644   -36214.14149928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4147.17194750
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74773494 eV

  energy without entropy =     -799.74773494  energy(sigma->0) =     -799.74773494


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




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


    POTLOK:  cpu time      0.8688: real time      0.8736
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time    265.8203: real time    268.0521
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      5.1214: real time      5.1549
    MIXING:  cpu time      0.0598: real time      0.0606
    --------------------------------------------
      LOOP:  cpu time    271.8869: real time    274.1578

 eigenvalue-minimisations  :  6504
 total energy-change (2. order) : 0.4724563E-05  (-0.1458649E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490550 magnetization 

 Broyden mixing:
  rms(total) = 0.11034E-02    rms(broyden)= 0.11034E-02
  rms(prec ) = 0.12821E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3432
 21.4389  7.9894  3.1352  1.3814  1.3814  2.5443  2.3305  2.3305  1.5174  1.5174
  1.3739  1.3739  1.1089  0.8923  0.8923  0.9598  0.9598  0.9073  0.9073  0.8768
  0.8768  0.6498  0.6498  0.4990  0.0867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735300.88888484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91101742
  PAW double counting   =     36130.41418722   -36213.82353438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4143.16331605
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74773021 eV

  energy without entropy =     -799.74773021  energy(sigma->0) =     -799.74773021


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




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


    POTLOK:  cpu time      0.8699: real time      0.8741
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time    237.0901: real time    239.0363
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      5.0748: real time      5.1079
    MIXING:  cpu time      0.0647: real time      0.0651
    --------------------------------------------
      LOOP:  cpu time    243.1154: real time    245.0994

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) :-0.3629758E-04  (-0.2707709E-04)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490532 magnetization 

 Broyden mixing:
  rms(total) = 0.21298E-02    rms(broyden)= 0.21297E-02
  rms(prec ) = 0.22260E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2775
 21.5076  7.9984  3.1377  2.5709  2.3308  2.3308  1.3818  1.3818  1.5062  1.5062
  1.3716  1.3716  1.0849  0.9048  0.9048  0.9540  0.9540  0.9104  0.9104  0.8696
  0.8696  0.6494  0.6494  0.5556  0.3008  0.3008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735301.51347544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90995627
  PAW double counting   =     36130.42588116   -36213.83487930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4142.53804961
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74776651 eV

  energy without entropy =     -799.74776651  energy(sigma->0) =     -799.74776651


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




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


    POTLOK:  cpu time      0.8701: real time      0.8744
    SETDIJ:  cpu time      0.0125: real time      0.0128
     EDDAV:  cpu time    243.4275: real time    245.4620
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      5.1010: real time      5.1388
    MIXING:  cpu time      0.0650: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time    249.4808: real time    251.5584

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) :-0.1100634E-05  (-0.1872279E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490715 magnetization 

 Broyden mixing:
  rms(total) = 0.22952E-02    rms(broyden)= 0.22952E-02
  rms(prec ) = 0.23852E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1943
 21.4585  8.0889  3.1206  2.5561  2.3005  2.3005  1.3815  1.3815  1.5586  1.5586
  1.3565  1.3565  1.1045  0.8970  0.8970  0.9465  0.9465  0.8932  0.8932  0.8734
  0.8734  0.6522  0.6522  0.5564  0.3211  0.3211  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735301.51344758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90995789
  PAW double counting   =     36130.42606110   -36213.83505958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4142.53807985
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74776761 eV

  energy without entropy =     -799.74776761  energy(sigma->0) =     -799.74776761


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




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


    POTLOK:  cpu time      0.8687: real time      0.8743
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time    176.2919: real time    177.8285
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time    177.1776: real time    178.7199

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.9551804E-06  (-0.2975913E-07)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735301.50885793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90995483
  PAW double counting   =     36130.43608622   -36213.84510088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4142.54264930
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74776665 eV

  energy without entropy =     -799.74776665  energy(sigma->0) =     -799.74776665


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




 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 -57.5682       2 -57.6401       3 -57.6382       4 -57.6087       5 -57.6154
       6 -57.6628       7 -57.6570       8 -57.6388       9 -57.6383      10 -57.6592
      11 -57.6665      12 -57.6511      13 -57.6473      14 -57.6382      15 -57.6424
      16 -57.6401      17 -57.6382      18 -57.6229      19 -57.6336      20 -57.6388
      21 -57.6383      22 -57.6461      23 -57.6658      24 -57.6382      25 -57.6336
      26 -57.6154      27 -57.6658      28 -57.6570      29 -57.6424      30 -57.6628
      31 -57.5682      32 -57.6024      33 -57.6229      34 -57.6087      35 -57.6665
      36 -57.6024      37 -57.6511      38 -57.6461      39 -57.6473      40 -57.6592
      41 -41.3218      42 -41.3097      43 -41.3097      44 -41.3282      45 -41.3113
      46 -41.3097      47 -41.3097      48 -41.3221      49 -41.3171      50 -41.3097
      51 -41.3386      52 -41.3388      53 -41.3135      54 -41.3332      55 -41.3102
      56 -41.3135      57 -41.3388      58 -41.2845      59 -41.3218      60 -41.3332
      61 -41.2771      62 -41.2845      63 -41.2771      64 -41.2641      65 -41.2923
      66 -41.3386      67 -41.3343      68 -41.3282      69 -41.2641      70 -41.2923
      71 -41.3221      72 -41.3171      73 -41.2939      74 -41.3071      75 -41.3343
      76 -41.3113      77 -41.3102      78 -41.3097      79 -41.2939      80 -41.3071
      81 -71.2374      82 -71.2062      83 -71.2492      84 -71.2566      85 -71.2558
      86 -71.2132      87 -71.2238      88 -71.1999      89 -71.2530      90 -71.2284
      91 -71.2415      92 -71.1852      93 -71.1919      94 -71.1999      95 -71.2062
      96 -71.2132      97 -71.2238      98 -71.2374      99 -71.2492     100 -71.2558
     101 -71.2566     102 -71.2530     103 -71.2473     104 -71.2415     105 -71.2364
     106 -71.2327     107 -71.2304     108 -71.2291     109 -71.2286     110 -71.2284
     111 -71.1919     112 -71.2284     113 -71.2284     114 -71.2286     115 -71.2291
     116 -71.2304     117 -71.2327     118 -71.2364     119 -71.2473     120 -71.1852
 
 
 
 E-fermi :  -5.6444     XC(G=0):  -5.1494     alpha+bet : -3.5927

 Fermi energy:        -5.6443913748

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5607      2.00000
      2     -20.5607      2.00000
      3     -20.5443      2.00000
      4     -20.5414      2.00000
      5     -20.5348      2.00000
      6     -20.5268      2.00000
      7     -20.5186      2.00000
      8     -20.5103      2.00000
      9     -20.5020      2.00000
     10     -20.4935      2.00000
     11     -20.4845      2.00000
     12     -20.4750      2.00000
     13     -20.4650      2.00000
     14     -20.4547      2.00000
     15     -20.4442      2.00000
     16     -20.4336      2.00000
     17     -20.4229      2.00000
     18     -20.4123      2.00000
     19     -20.4019      2.00000
     20     -20.3917      2.00000
     21     -20.3817      2.00000
     22     -20.3722      2.00000
     23     -20.3631      2.00000
     24     -20.3544      2.00000
     25     -20.3463      2.00000
     26     -20.3388      2.00000
     27     -20.3321      2.00000
     28     -20.3261      2.00000
     29     -20.3200      2.00000
     30     -20.3134      2.00000
     31     -20.3097      2.00000
     32     -20.3089      2.00000
     33     -20.3049      2.00000
     34     -20.2979      2.00000
     35     -20.2913      2.00000
     36     -20.2862      2.00000
     37     -20.2842      2.00000
     38     -20.2842      2.00000
     39     -20.2576      2.00000
     40     -20.2576      2.00000
     41     -11.5720      2.00000
     42     -11.5720      2.00000
     43     -11.5570      2.00000
     44     -11.5569      2.00000
     45     -11.5505      2.00000
     46     -11.5474      2.00000
     47     -11.5435      2.00000
     48     -11.5387      2.00000
     49     -11.5339      2.00000
     50     -11.5290      2.00000
     51     -11.5243      2.00000
     52     -11.5199      2.00000
     53     -11.5183      2.00000
     54     -11.5181      2.00000
     55     -11.5156      2.00000
     56     -11.5118      2.00000
     57     -11.5084      2.00000
     58     -11.5058      2.00000
     59     -11.5051      2.00000
     60     -11.5043      2.00000
     61     -11.5016      2.00000
     62     -11.4988      2.00000
     63     -11.4956      2.00000
     64     -11.4951      2.00000
     65     -11.4931      2.00000
     66     -11.4930      2.00000
     67     -11.4903      2.00000
     68     -11.4902      2.00000
     69     -11.4844      2.00000
     70     -11.4844      2.00000
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    200      -5.7531      2.00000
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    220       1.9298      0.00000
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    264       2.8845      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -20.5354      2.00000
      3     -20.5190      2.00000
      4     -20.5170      2.00000
      5     -20.5110      2.00000
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      9     -20.4816      2.00000
     10     -20.4741      2.00000
     11     -20.4665      2.00000
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     13     -20.4500      2.00000
     14     -20.4413      2.00000
     15     -20.4326      2.00000
     16     -20.4237      2.00000
     17     -20.4149      2.00000
     18     -20.4063      2.00000
     19     -20.3978      2.00000
     20     -20.3895      2.00000
     21     -20.3816      2.00000
     22     -20.3741      2.00000
     23     -20.3670      2.00000
     24     -20.3603      2.00000
     25     -20.3541      2.00000
     26     -20.3483      2.00000
     27     -20.3439      2.00000
     28     -20.3406      2.00000
     29     -20.3365      2.00000
     30     -20.3309      2.00000
     31     -20.3248      2.00000
     32     -20.3243      2.00000
     33     -20.3242      2.00000
     34     -20.3187      2.00000
     35     -20.3133      2.00000
     36     -20.3093      2.00000
     37     -20.3007      2.00000
     38     -20.3007      2.00000
     39     -20.2763      2.00000
     40     -20.2763      2.00000
     41     -11.5715      2.00000
     42     -11.5715      2.00000
     43     -11.5555      2.00000
     44     -11.5550      2.00000
     45     -11.5493      2.00000
     46     -11.5446      2.00000
     47     -11.5394      2.00000
     48     -11.5338      2.00000
     49     -11.5281      2.00000
     50     -11.5266      2.00000
     51     -11.5266      2.00000
     52     -11.5225      2.00000
     53     -11.5173      2.00000
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     60     -11.5021      2.00000
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     63     -11.4941      2.00000
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     70     -11.4792      2.00000
     71     -11.4760      2.00000
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     80     -11.4424      2.00000
     81      -7.6754      2.00000
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     88      -7.6039      2.00000
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    201       1.5039      0.00000
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    263       2.9083      0.00000
    264       2.9355      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -20.4709      2.00000
      2     -20.4709      2.00000
      3     -20.4557      2.00000
      4     -20.4554      2.00000
      5     -20.4494      2.00000
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      8     -20.4366      2.00000
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     10     -20.4268      2.00000
     11     -20.4221      2.00000
     12     -20.4177      2.00000
     13     -20.4134      2.00000
     14     -20.4094      2.00000
     15     -20.4056      2.00000
     16     -20.4022      2.00000
     17     -20.3991      2.00000
     18     -20.3961      2.00000
     19     -20.3958      2.00000
     20     -20.3958      2.00000
     21     -20.3925      2.00000
     22     -20.3887      2.00000
     23     -20.3848      2.00000
     24     -20.3843      2.00000
     25     -20.3843      2.00000
     26     -20.3811      2.00000
     27     -20.3777      2.00000
     28     -20.3747      2.00000
     29     -20.3724      2.00000
     30     -20.3710      2.00000
     31     -20.3699      2.00000
     32     -20.3698      2.00000
     33     -20.3696      2.00000
     34     -20.3696      2.00000
     35     -20.3548      2.00000
     36     -20.3548      2.00000
     37     -20.3421      2.00000
     38     -20.3421      2.00000
     39     -20.3142      2.00000
     40     -20.3142      2.00000
     41     -11.5650      2.00000
     42     -11.5650      2.00000
     43     -11.5485      2.00000
     44     -11.5472      2.00000
     45     -11.5472      2.00000
     46     -11.5467      2.00000
     47     -11.5409      2.00000
     48     -11.5342      2.00000
     49     -11.5307      2.00000
     50     -11.5291      2.00000
     51     -11.5274      2.00000
     52     -11.5233      2.00000
     53     -11.5205      2.00000
     54     -11.5169      2.00000
     55     -11.5138      2.00000
     56     -11.5105      2.00000
     57     -11.5074      2.00000
     58     -11.5043      2.00000
     59     -11.5011      2.00000
     60     -11.4979      2.00000
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     69     -11.4703      2.00000
     70     -11.4701      2.00000
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     81      -7.6914      2.00000
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     95      -7.5616      2.00000
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 k-point     5 :       0.0000    0.2000    0.2000
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     48     -11.7997      2.00000
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 k-point     7 :       0.0000    0.0000    0.4000
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    253       1.5921      0.00000
    254       1.6140      0.00000
    255       1.6217      0.00000
    256       1.6524      0.00000
    257       1.6605      0.00000
    258       1.6844      0.00000
    259       1.7035      0.00000
    260       1.7157      0.00000
    261       1.7176      0.00000
    262       1.7508      0.00000
    263       1.7696      0.00000
    264       1.7842      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -20.4178      2.00000
      2     -20.4178      2.00000
      3     -20.4031      2.00000
      4     -20.4029      2.00000
      5     -20.3966      2.00000
      6     -20.3936      2.00000
      7     -20.3898      2.00000
      8     -20.3853      2.00000
      9     -20.3808      2.00000
     10     -20.3764      2.00000
     11     -20.3721      2.00000
     12     -20.3681      2.00000
     13     -20.3644      2.00000
     14     -20.3610      2.00000
     15     -20.3586      2.00000
     16     -20.3576      2.00000
     17     -20.3560      2.00000
     18     -20.3530      2.00000
     19     -20.3509      2.00000
     20     -20.3506      2.00000
     21     -20.3489      2.00000
     22     -20.3454      2.00000
     23     -20.3418      2.00000
     24     -20.3389      2.00000
     25     -20.3389      2.00000
     26     -20.3384      2.00000
     27     -20.3354      2.00000
     28     -20.3330      2.00000
     29     -20.3311      2.00000
     30     -20.3308      2.00000
     31     -20.3289      2.00000
     32     -20.3288      2.00000
     33     -20.3250      2.00000
     34     -20.3250      2.00000
     35     -20.3116      2.00000
     36     -20.3116      2.00000
     37     -20.3002      2.00000
     38     -20.3002      2.00000
     39     -20.2702      2.00000
     40     -20.2702      2.00000
     41     -12.1658      2.00000
     42     -12.1658      2.00000
     43     -12.1641      2.00000
     44     -12.1641      2.00000
     45     -12.1499      2.00000
     46     -12.1494      2.00000
     47     -12.1485      2.00000
     48     -12.1482      2.00000
     49     -12.1437      2.00000
     50     -12.1423      2.00000
     51     -12.1392      2.00000
     52     -12.1384      2.00000
     53     -12.1345      2.00000
     54     -12.1341      2.00000
     55     -12.1294      2.00000
     56     -12.1293      2.00000
     57     -12.1250      2.00000
     58     -12.1250      2.00000
     59     -12.1203      2.00000
     60     -12.1202      2.00000
     61     -12.1156      2.00000
     62     -12.1154      2.00000
     63     -12.1129      2.00000
     64     -12.1128      2.00000
     65     -12.1061      2.00000
     66     -12.1060      2.00000
     67     -12.1054      2.00000
     68     -12.1053      2.00000
     69     -12.0982      2.00000
     70     -12.0982      2.00000
     71     -12.0924      2.00000
     72     -12.0924      2.00000
     73     -12.0921      2.00000
     74     -12.0921      2.00000
     75     -12.0850      2.00000
     76     -12.0850      2.00000
     77     -12.0647      2.00000
     78     -12.0647      2.00000
     79     -12.0613      2.00000
     80     -12.0613      2.00000
     81      -6.6691      2.00000
     82      -6.6690      2.00000
     83      -6.6675      2.00000
     84      -6.6675      2.00000
     85      -6.6492      2.00000
     86      -6.6492      2.00000
     87      -6.6345      2.00000
     88      -6.6343      2.00000
     89      -6.6310      2.00000
     90      -6.6310      2.00000
     91      -6.6187      2.00000
     92      -6.6185      2.00000
     93      -6.6145      2.00000
     94      -6.6093      2.00000
     95      -6.6031      2.00000
     96      -6.6011      2.00000
     97      -6.5995      2.00000
     98      -6.5919      2.00000
     99      -6.5863      2.00000
    100      -6.5844      2.00000
    101      -6.5790      2.00000
    102      -6.5744      2.00000
    103      -6.5726      2.00000
    104      -6.5674      2.00000
    105      -6.5601      2.00000
    106      -6.5508      2.00000
    107      -6.5382      2.00000
    108      -6.5239      2.00000
    109      -6.5097      2.00000
    110      -6.4975      2.00000
    111      -6.4892      2.00000
    112      -6.4860      2.00000
    113      -6.4846      2.00000
    114      -6.4796      2.00000
    115      -6.4740      2.00000
    116      -6.4730      2.00000
    117      -6.4670      2.00000
    118      -6.4596      2.00000
    119      -6.4576      2.00000
    120      -6.4541      2.00000
    121      -6.4481      2.00000
    122      -6.4462      2.00000
    123      -6.4423      2.00000
    124      -6.4378      2.00000
    125      -6.4303      2.00000
    126      -6.4284      2.00000
    127      -6.4229      2.00000
    128      -6.4112      2.00000
    129      -6.4067      2.00000
    130      -6.3906      2.00000
    131      -6.3858      2.00000
    132      -6.3688      2.00000
    133      -6.3641      2.00000
    134      -6.3472      2.00000
    135      -6.3427      2.00000
    136      -6.3257      2.00000
    137      -6.3210      2.00000
    138      -6.3042      2.00000
    139      -6.2978      2.00000
    140      -6.2843      2.00000
    141      -6.2799      2.00000
    142      -6.2738      2.00000
    143      -6.2607      2.00000
    144      -6.2407      2.00000
    145      -6.2321      2.00000
    146      -6.2228      2.00000
    147      -6.2192      2.00000
    148      -6.2070      2.00000
    149      -6.2030      2.00000
    150      -6.1955      2.00000
    151      -6.1921      2.00000
    152      -6.1883      2.00000
    153      -6.1856      2.00000
    154      -6.1854      2.00000
    155      -6.1822      2.00000
    156      -6.1803      2.00000
    157      -6.1760      2.00000
    158      -6.1758      2.00000
    159      -6.1714      2.00000
    160      -6.1705      2.00000
    161      -6.1675      2.00000
    162      -6.1661      2.00000
    163      -6.1648      2.00000
    164      -6.1643      2.00000
    165      -6.1600      2.00000
    166      -6.1589      2.00000
    167      -6.1582      2.00000
    168      -6.1565      2.00000
    169      -6.1520      2.00000
    170      -6.1516      2.00000
    171      -6.1503      2.00000
    172      -6.1503      2.00000
    173      -6.1450      2.00000
    174      -6.1430      2.00000
    175      -6.1429      2.00000
    176      -6.1419      2.00000
    177      -6.1344      2.00000
    178      -6.1340      2.00000
    179      -6.1276      2.00000
    180      -6.1250      2.00000
    181      -6.1231      2.00000
    182      -6.1197      2.00000
    183      -6.1170      2.00000
    184      -6.1128      2.00000
    185      -6.1055      2.00000
    186      -6.1042      2.00000
    187      -6.0927      2.00000
    188      -6.0917      2.00000
    189      -6.0869      2.00000
    190      -6.0860      2.00000
    191      -6.0779      2.00000
    192      -6.0772      2.00000
    193      -6.0679      2.00000
    194      -6.0568      2.00000
    195      -6.0477      2.00000
    196      -6.0460      2.00000
    197      -6.0417      2.00000
    198      -6.0304      2.00000
    199      -6.0251      2.00000
    200      -6.0250      2.00000
    201       0.8918      0.00000
    202       0.8919      0.00000
    203       0.8995      0.00000
    204       0.8997      0.00000
    205       0.9279      0.00000
    206       0.9284      0.00000
    207       0.9595      0.00000
    208       0.9608      0.00000
    209       0.9929      0.00000
    210       0.9955      0.00000
    211       1.0313      0.00000
    212       1.0354      0.00000
    213       1.0755      0.00000
    214       1.0810      0.00000
    215       1.1253      0.00000
    216       1.1318      0.00000
    217       1.1791      0.00000
    218       1.1864      0.00000
    219       1.2339      0.00000
    220       1.2392      0.00000
    221       1.2397      0.00000
    222       1.2426      0.00000
    223       1.2559      0.00000
    224       1.2635      0.00000
    225       1.2712      0.00000
    226       1.2836      0.00000
    227       1.2844      0.00000
    228       1.2916      0.00000
    229       1.2946      0.00000
    230       1.3100      0.00000
    231       1.3368      0.00000
    232       1.3395      0.00000
    233       1.3558      0.00000
    234       1.3706      0.00000
    235       1.3735      0.00000
    236       1.3899      0.00000
    237       1.3918      0.00000
    238       1.4023      0.00000
    239       1.4231      0.00000
    240       1.4244      0.00000
    241       1.4479      0.00000
    242       1.4492      0.00000
    243       1.4582      0.00000
    244       1.4809      0.00000
    245       1.4843      0.00000
    246       1.5051      0.00000
    247       1.5102      0.00000
    248       1.5196      0.00000
    249       1.5382      0.00000
    250       1.5437      0.00000
    251       1.5632      0.00000
    252       1.5697      0.00000
    253       1.5758      0.00000
    254       1.5905      0.00000
    255       1.5930      0.00000
    256       1.6131      0.00000
    257       1.6139      0.00000
    258       1.6301      0.00000
    259       1.6359      0.00000
    260       1.6568      0.00000
    261       1.6817      0.00000
    262       1.6973      0.00000
    263       1.7397      0.00000
    264       1.7438      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.3949      2.00000
      2     -20.3949      2.00000
      3     -20.3820      2.00000
      4     -20.3820      2.00000
      5     -20.3743      2.00000
      6     -20.3736      2.00000
      7     -20.3716      2.00000
      8     -20.3715      2.00000
      9     -20.3706      2.00000
     10     -20.3679      2.00000
     11     -20.3655      2.00000
     12     -20.3637      2.00000
     13     -20.3620      2.00000
     14     -20.3599      2.00000
     15     -20.3582      2.00000
     16     -20.3576      2.00000
     17     -20.3564      2.00000
     18     -20.3539      2.00000
     19     -20.3513      2.00000
     20     -20.3492      2.00000
     21     -20.3469      2.00000
     22     -20.3468      2.00000
     23     -20.3463      2.00000
     24     -20.3462      2.00000
     25     -20.3432      2.00000
     26     -20.3432      2.00000
     27     -20.3391      2.00000
     28     -20.3391      2.00000
     29     -20.3357      2.00000
     30     -20.3357      2.00000
     31     -20.3350      2.00000
     32     -20.3350      2.00000
     33     -20.3249      2.00000
     34     -20.3249      2.00000
     35     -20.3150      2.00000
     36     -20.3150      2.00000
     37     -20.3067      2.00000
     38     -20.3067      2.00000
     39     -20.2724      2.00000
     40     -20.2724      2.00000
     41     -12.1790      2.00000
     42     -12.1790      2.00000
     43     -12.1782      2.00000
     44     -12.1782      2.00000
     45     -12.1624      2.00000
     46     -12.1616      2.00000
     47     -12.1597      2.00000
     48     -12.1592      2.00000
     49     -12.1534      2.00000
     50     -12.1530      2.00000
     51     -12.1459      2.00000
     52     -12.1456      2.00000
     53     -12.1384      2.00000
     54     -12.1383      2.00000
     55     -12.1311      2.00000
     56     -12.1310      2.00000
     57     -12.1240      2.00000
     58     -12.1239      2.00000
     59     -12.1172      2.00000
     60     -12.1170      2.00000
     61     -12.1110      2.00000
     62     -12.1107      2.00000
     63     -12.1051      2.00000
     64     -12.1048      2.00000
     65     -12.1002      2.00000
     66     -12.1000      2.00000
     67     -12.0917      2.00000
     68     -12.0916      2.00000
     69     -12.0864      2.00000
     70     -12.0863      2.00000
     71     -12.0812      2.00000
     72     -12.0812      2.00000
     73     -12.0777      2.00000
     74     -12.0777      2.00000
     75     -12.0727      2.00000
     76     -12.0727      2.00000
     77     -12.0523      2.00000
     78     -12.0523      2.00000
     79     -12.0462      2.00000
     80     -12.0462      2.00000
     81      -6.7430      2.00000
     82      -6.7430      2.00000
     83      -6.7413      2.00000
     84      -6.7413      2.00000
     85      -6.7231      2.00000
     86      -6.7230      2.00000
     87      -6.7085      2.00000
     88      -6.7084      2.00000
     89      -6.6934      2.00000
     90      -6.6932      2.00000
     91      -6.6782      2.00000
     92      -6.6779      2.00000
     93      -6.6654      2.00000
     94      -6.6645      2.00000
     95      -6.6608      2.00000
     96      -6.6590      2.00000
     97      -6.6525      2.00000
     98      -6.6499      2.00000
     99      -6.6453      2.00000
    100      -6.6426      2.00000
    101      -6.6409      2.00000
    102      -6.6364      2.00000
    103      -6.6363      2.00000
    104      -6.6357      2.00000
    105      -6.6283      2.00000
    106      -6.6203      2.00000
    107      -6.6139      2.00000
    108      -6.6087      2.00000
    109      -6.6036      2.00000
    110      -6.5973      2.00000
    111      -6.5892      2.00000
    112      -6.5860      2.00000
    113      -6.5860      2.00000
    114      -6.5808      2.00000
    115      -6.5742      2.00000
    116      -6.5704      2.00000
    117      -6.5551      2.00000
    118      -6.5551      2.00000
    119      -6.4793      2.00000
    120      -6.4793      2.00000
    121      -6.4216      2.00000
    122      -6.4214      2.00000
    123      -6.4180      2.00000
    124      -6.4178      2.00000
    125      -6.3982      2.00000
    126      -6.3980      2.00000
    127      -6.3805      2.00000
    128      -6.3790      2.00000
    129      -6.3635      2.00000
    130      -6.3594      2.00000
    131      -6.3466      2.00000
    132      -6.3402      2.00000
    133      -6.3289      2.00000
    134      -6.3247      2.00000
    135      -6.3143      2.00000
    136      -6.3108      2.00000
    137      -6.3069      2.00000
    138      -6.3055      2.00000
    139      -6.3014      2.00000
    140      -6.2980      2.00000
    141      -6.2893      2.00000
    142      -6.2848      2.00000
    143      -6.2790      2.00000
    144      -6.2708      2.00000
    145      -6.2619      2.00000
    146      -6.2584      2.00000
    147      -6.2412      2.00000
    148      -6.2408      2.00000
    149      -6.2340      2.00000
    150      -6.2339      2.00000
    151      -6.2285      2.00000
    152      -6.2275      2.00000
    153      -6.2196      2.00000
    154      -6.2168      2.00000
    155      -6.2087      2.00000
    156      -6.2086      2.00000
    157      -6.2000      2.00000
    158      -6.1926      2.00000
    159      -6.1909      2.00000
    160      -6.1904      2.00000
    161      -6.1806      2.00000
    162      -6.1747      2.00000
    163      -6.1722      2.00000
    164      -6.1714      2.00000
    165      -6.1642      2.00000
    166      -6.1597      2.00000
    167      -6.1565      2.00000
    168      -6.1487      2.00000
    169      -6.1468      2.00000
    170      -6.1418      2.00000
    171      -6.1319      2.00000
    172      -6.1317      2.00000
    173      -6.1237      2.00000
    174      -6.1201      2.00000
    175      -6.1182      2.00000
    176      -6.1159      2.00000
    177      -6.1110      2.00000
    178      -6.1087      2.00000
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    180      -6.1027      2.00000
    181      -6.0960      2.00000
    182      -6.0955      2.00000
    183      -6.0927      2.00000
    184      -6.0915      2.00000
    185      -6.0874      2.00000
    186      -6.0846      2.00000
    187      -6.0786      2.00000
    188      -6.0785      2.00000
    189      -6.0747      2.00000
    190      -6.0740      2.00000
    191      -6.0710      2.00000
    192      -6.0623      2.00000
    193      -6.0611      2.00000
    194      -6.0581      2.00000
    195      -6.0530      2.00000
    196      -6.0517      2.00000
    197      -6.0451      2.00000
    198      -6.0399      2.00000
    199      -6.0270      2.00000
    200      -6.0270      2.00000
    201       1.0288      0.00000
    202       1.0336      0.00000
    203       1.0460      0.00000
    204       1.0461      0.00000
    205       1.0496      0.00000
    206       1.0496      0.00000
    207       1.0568      0.00000
    208       1.0711      0.00000
    209       1.0711      0.00000
    210       1.0785      0.00000
    211       1.0917      0.00000
    212       1.0921      0.00000
    213       1.0977      0.00000
    214       1.1119      0.00000
    215       1.1136      0.00000
    216       1.1180      0.00000
    217       1.1326      0.00000
    218       1.1369      0.00000
    219       1.1423      0.00000
    220       1.1525      0.00000
    221       1.1575      0.00000
    222       1.1601      0.00000
    223       1.1614      0.00000
    224       1.1707      0.00000
    225       1.1731      0.00000
    226       1.1793      0.00000
    227       1.1832      0.00000
    228       1.1857      0.00000
    229       1.1924      0.00000
    230       1.1965      0.00000
    231       1.2000      0.00000
    232       1.2017      0.00000
    233       1.2031      0.00000
    234       1.2111      0.00000
    235       1.2147      0.00000
    236       1.2234      0.00000
    237       1.2290      0.00000
    238       1.2435      0.00000
    239       1.2481      0.00000
    240       1.2538      0.00000
    241       1.4703      0.00000
    242       1.4704      0.00000
    243       1.4860      0.00000
    244       1.4887      0.00000
    245       1.5135      0.00000
    246       1.5241      0.00000
    247       1.5397      0.00000
    248       1.5626      0.00000
    249       1.5694      0.00000
    250       1.5967      0.00000
    251       1.6049      0.00000
    252       1.6270      0.00000
    253       1.6472      0.00000
    254       1.6566      0.00000
    255       1.6895      0.00000
    256       1.6936      0.00000
    257       1.6980      0.00000
    258       1.7015      0.00000
    259       1.7062      0.00000
    260       1.7120      0.00000
    261       1.7189      0.00000
    262       1.7196      0.00000
    263       1.7376      0.00000
    264       1.7617      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
 10.187  13.546   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.546  18.012   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.302  -0.000  -0.000   8.416   0.000   0.000
 -0.005  -0.006  -0.000  -4.333   0.000   0.000   8.462  -0.000
 -0.000  -0.000  -0.000   0.000  -4.302   0.000  -0.000   8.416
 -0.000  -0.000   8.416   0.000   0.000 -18.596  -0.000  -0.000
  0.019   0.025   0.000   8.462  -0.000  -0.000 -18.662   0.000
  0.000   0.000   0.000  -0.000   8.416  -0.000   0.000 -18.596
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838   0.000  -1.187  -0.002   0.000  -0.224  -0.000
 -3.838   1.840   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.187   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   1.181   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      5.0716: real time      5.1088
    FORLOC:  cpu time      0.4828: real time      0.4854
    FORNL :  cpu time     54.6152: real time     55.1136
    STRESS:  cpu time    272.5461: real time    274.8129
    FORCOR:  cpu time      1.1528: real time      1.1588
    FORHAR:  cpu time      0.6875: real time      0.6907
    MIXING:  cpu time      0.0680: real time      0.0683
    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)   -8.11078

 E6    (eV) :    -6.0725
 E8    (eV) :    -2.0383
 % E8        : 25.13
    FORVDW:  cpu time      1.3577: real time      1.3647

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   297.97388   297.97388   297.97388
  Ewald  ************722282.68808734235.16263    -0.00000     0.00000     0.00000
  Hartree************729758.04174733125.05461    -0.00000    -0.00000    -0.00000
  E(xc)   -1567.45499 -1566.53895 -1507.84484     0.00000     0.00000     0.00000
  Local  ************************************    -0.00000     0.00000    -0.00000
  n-local  -557.53717  -557.69639  -771.77989     0.00000     0.02427    -0.00000
  augment    23.90127    23.98785    21.35194     0.00000    -0.00000     0.00000
  Kinetic  7003.12476  7001.83009  5780.25194    -0.00000     0.60152     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.07982   -10.09643    -9.01010    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01041     0.06152    -0.03618     0.00000     0.00000     0.00000
  in kB       0.00697     0.04123    -0.02425     0.00000     0.00000     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2390.65
      direct lattice vectors                 reciprocal lattice vectors
   118.363286210  0.000000000  0.000000000     0.008448566  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   118.363286210  4.756604528  4.246223031     0.008448566  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E+04 -.830E-13 -.137E+03   -.222E+04 0.893E-14 0.143E+03   -.415E-01 -.448E-19 -.672E+01   -.405E-01 0.448E-13 0.234E-02
   -.518E+03 -.369E-13 -.133E+03   0.518E+03 0.108E-13 0.140E+03   0.228E-03 -.152E-18 -.686E+01   -.635E-02 0.329E-14 -.639E-04
   0.575E+02 0.219E-10 -.133E+03   -.575E+02 0.150E-13 0.140E+03   0.925E-05 -.178E-18 -.686E+01   -.381E-04 0.224E-13 -.575E-03
   -.201E+04 0.321E-10 -.133E+03   0.201E+04 0.186E-13 0.140E+03   -.200E-02 -.198E-18 -.686E+01   0.263E-01 0.512E-14 0.103E-01
   -.190E+04 -.551E-13 -.133E+03   0.190E+04 0.199E-13 0.140E+03   -.182E-02 -.117E-18 -.686E+01   0.296E-01 0.150E-13 0.549E-02
   0.109E+04 0.762E-13 -.133E+03   -.109E+04 0.173E-13 0.140E+03   -.924E-03 -.214E-18 -.686E+01   0.181E-01 0.226E-13 -.257E-03
   0.978E+03 -.134E-10 -.133E+03   -.978E+03 0.169E-13 0.140E+03   -.100E-02 0.113E-18 -.686E+01   0.218E-01 0.140E-13 0.320E-03
   -.403E+03 0.118E-10 -.133E+03   0.403E+03 0.161E-13 0.140E+03   0.882E-04 0.300E-18 -.686E+01   -.302E-02 0.259E-13 -.239E-03
   -.288E+03 -.258E-12 -.133E+03   0.288E+03 0.221E-13 0.140E+03   0.106E-04 0.426E-19 -.686E+01   -.101E-02 -.893E-15 -.406E-03
   -.144E+04 0.121E-12 -.133E+03   0.144E+04 0.190E-13 0.140E+03   -.118E-02 -.364E-19 -.686E+01   0.314E-01 0.129E-13 -.500E-02
   0.121E+04 -.175E-10 -.133E+03   -.121E+04 0.136E-13 0.140E+03   -.514E-03 -.523E-19 -.686E+01   0.733E-02 0.141E-13 -.124E-02
   0.863E+03 -.825E-13 -.133E+03   -.863E+03 0.207E-13 0.140E+03   -.880E-03 -.390E-20 -.686E+01   0.203E-01 0.375E-13 0.445E-03
   -.155E+04 0.553E-11 -.133E+03   0.155E+04 0.206E-13 0.140E+03   -.205E-02 -.187E-18 -.686E+01   0.471E-01 0.273E-13 -.650E-02
   -.173E+03 -.497E-11 -.133E+03   0.173E+03 0.125E-13 0.140E+03   -.168E-04 0.779E-19 -.686E+01   -.126E-03 0.174E-13 -.541E-03
   0.633E+03 0.469E-13 -.133E+03   -.633E+03 0.126E-13 0.140E+03   -.424E-03 0.944E-19 -.686E+01   0.109E-01 0.588E-14 0.151E-03
   0.518E+03 0.219E-10 -.133E+03   -.518E+03 0.148E-13 0.140E+03   -.228E-03 -.736E-19 -.686E+01   0.635E-02 0.253E-13 -.639E-04
   -.575E+02 -.187E-13 -.133E+03   0.575E+02 0.194E-13 0.140E+03   -.925E-05 -.157E-18 -.686E+01   0.381E-04 -.106E-13 -.575E-03
   -.178E+04 0.132E-10 -.133E+03   0.178E+04 0.105E-13 0.140E+03   -.238E-02 -.210E-18 -.686E+01   0.404E-01 0.297E-13 -.374E-03
   -.167E+04 -.187E-12 -.133E+03   0.167E+04 0.207E-13 0.140E+03   -.251E-02 0.293E-18 -.686E+01   0.498E-01 -.553E-14 -.545E-02
   0.403E+03 -.199E-12 -.133E+03   -.403E+03 0.239E-13 0.140E+03   -.882E-04 -.263E-18 -.686E+01   0.302E-02 -.855E-14 -.239E-03
   0.288E+03 -.106E-10 -.133E+03   -.288E+03 0.187E-13 0.140E+03   -.106E-04 -.220E-19 -.686E+01   0.101E-02 0.339E-14 -.406E-03
   0.748E+03 -.176E-10 -.133E+03   -.748E+03 0.187E-13 0.140E+03   -.659E-03 -.454E-19 -.686E+01   0.159E-01 -.987E-16 0.334E-03
   0.132E+04 -.727E-13 -.133E+03   -.132E+04 0.157E-13 0.140E+03   0.224E-03 -.315E-19 -.686E+01   -.105E-01 0.160E-13 -.292E-02
   0.173E+03 0.976E-13 -.133E+03   -.173E+03 0.188E-13 0.140E+03   0.168E-04 0.706E-19 -.686E+01   0.126E-03 -.334E-14 -.541E-03
   0.167E+04 0.346E-11 -.133E+03   -.167E+04 0.159E-13 0.140E+03   0.251E-02 -.322E-18 -.686E+01   -.498E-01 0.213E-13 -.545E-02
   0.190E+04 0.472E-11 -.133E+03   -.190E+04 0.175E-13 0.140E+03   0.182E-02 -.210E-18 -.686E+01   -.296E-01 0.887E-15 0.549E-02
   -.132E+04 0.506E-11 -.133E+03   0.132E+04 0.135E-13 0.140E+03   -.224E-03 -.189E-18 -.686E+01   0.105E-01 0.261E-13 -.292E-02
   -.978E+03 0.156E-12 -.133E+03   0.978E+03 0.224E-13 0.140E+03   0.100E-02 0.382E-20 -.686E+01   -.218E-01 0.170E-13 0.320E-03
   -.633E+03 0.673E-11 -.133E+03   0.633E+03 0.164E-13 0.140E+03   0.424E-03 -.699E-19 -.686E+01   -.109E-01 0.255E-13 0.151E-03
   -.109E+04 0.118E-10 -.133E+03   0.109E+04 0.154E-13 0.140E+03   0.924E-03 -.763E-19 -.686E+01   -.181E-01 0.153E-13 -.257E-03
   -.222E+04 0.339E-10 -.137E+03   0.222E+04 0.111E-13 0.143E+03   0.415E-01 -.528E-19 -.672E+01   0.405E-01 -.449E-14 0.234E-02
   -.213E+04 0.908E-13 -.133E+03   0.213E+04 0.221E-13 0.140E+03   0.684E-03 -.150E-18 -.688E+01   0.323E-01 0.110E-13 0.103E-01
   0.178E+04 0.107E-12 -.133E+03   -.178E+04 0.141E-13 0.140E+03   0.238E-02 -.180E-18 -.686E+01   -.404E-01 0.459E-14 -.374E-03
   0.201E+04 -.890E-13 -.133E+03   -.201E+04 0.225E-13 0.140E+03   0.200E-02 0.121E-19 -.686E+01   -.263E-01 0.341E-13 0.103E-01
   -.121E+04 0.303E-13 -.133E+03   0.121E+04 0.187E-13 0.140E+03   0.514E-03 0.155E-18 -.686E+01   -.733E-02 -.168E-14 -.124E-02
   0.213E+04 0.383E-11 -.133E+03   -.213E+04 0.164E-13 0.140E+03   -.684E-03 -.167E-18 -.688E+01   -.323E-01 0.349E-14 0.103E-01
   -.863E+03 0.391E-11 -.133E+03   0.863E+03 0.171E-13 0.140E+03   0.880E-03 -.185E-18 -.686E+01   -.203E-01 -.708E-14 0.445E-03
   -.748E+03 -.194E-12 -.133E+03   0.748E+03 0.242E-13 0.140E+03   0.659E-03 -.164E-18 -.686E+01   -.159E-01 0.889E-14 0.334E-03
   0.155E+04 -.142E-12 -.133E+03   -.155E+04 0.213E-13 0.140E+03   0.205E-02 -.188E-18 -.686E+01   -.471E-01 0.150E-13 -.650E-02
   0.144E+04 -.509E-11 -.133E+03   -.144E+04 0.179E-13 0.140E+03   0.118E-02 0.392E-19 -.686E+01   -.314E-01 0.265E-13 -.500E-02
   -.388E+03 -.562E-11 -.325E+02   0.388E+03 -.653E-14 0.385E+02   -.790E-03 -.460E-20 -.603E+01   0.118E-01 0.190E-14 -.148E-02
   0.144E+02 0.635E-11 -.325E+02   -.144E+02 -.313E-14 0.385E+02   -.200E-05 0.300E-20 -.603E+01   -.124E-04 0.737E-14 -.147E-03
   0.431E+02 -.896E-14 -.325E+02   -.431E+02 0.345E-14 0.385E+02   -.854E-05 -.166E-20 -.603E+01   0.239E-04 -.540E-16 -.133E-03
   -.244E+03 -.792E-13 -.325E+02   0.244E+03 0.359E-14 0.385E+02   0.341E-03 -.435E-20 -.603E+01   -.549E-02 0.124E-14 0.782E-04
   -.129E+03 0.134E-13 -.325E+02   0.129E+03 -.130E-14 0.385E+02   0.100E-03 -.227E-20 -.603E+01   -.157E-02 0.549E-15 -.450E-04
   -.431E+02 -.819E-12 -.325E+02   0.431E+02 -.441E-14 0.385E+02   0.854E-05 0.135E-20 -.603E+01   -.239E-04 0.400E-14 -.133E-03
   -.144E+02 -.717E-13 -.325E+02   0.144E+02 -.167E-14 0.385E+02   0.200E-05 0.185E-21 -.603E+01   0.124E-04 -.434E-15 -.147E-03
   -.216E+03 0.437E-11 -.325E+02   0.216E+03 -.357E-14 0.385E+02   0.316E-03 -.221E-20 -.603E+01   -.508E-02 -.288E-14 0.923E-04
   -.187E+03 -.672E-13 -.325E+02   0.187E+03 0.195E-14 0.385E+02   0.249E-03 -.672E-21 -.603E+01   -.398E-02 0.157E-15 0.562E-04
   -.719E+02 0.373E-13 -.325E+02   0.719E+02 -.213E-14 0.385E+02   0.227E-04 0.403E-20 -.603E+01   -.240E-03 0.409E-15 -.110E-03
   -.302E+03 -.105E-13 -.325E+02   0.302E+03 -.168E-14 0.385E+02   0.994E-04 0.329E-20 -.603E+01   -.191E-02 -.321E-14 -.379E-04
   -.331E+03 -.557E-11 -.325E+02   0.331E+03 -.442E-14 0.385E+02   -.196E-03 -.406E-20 -.603E+01   0.254E-02 0.178E-14 -.440E-03
   -.158E+03 0.783E-11 -.325E+02   0.158E+03 -.467E-14 0.385E+02   0.168E-03 0.263E-21 -.603E+01   -.270E-02 0.404E-14 -.416E-05
   -.359E+03 -.373E-13 -.325E+02   0.359E+03 -.190E-14 0.385E+02   -.536E-03 0.319E-20 -.603E+01   0.778E-02 -.266E-15 -.102E-02
   -.101E+03 0.439E-11 -.325E+02   0.101E+03 -.649E-14 0.385E+02   0.506E-04 -.488E-20 -.603E+01   -.739E-03 0.593E-14 -.749E-04
   0.158E+03 0.329E-13 -.325E+02   -.158E+03 -.132E-14 0.385E+02   -.168E-03 0.144E-20 -.603E+01   0.270E-02 0.160E-14 -.416E-05
   0.331E+03 -.478E-13 -.325E+02   -.331E+03 -.533E-16 0.385E+02   0.196E-03 0.340E-20 -.603E+01   -.254E-02 0.377E-14 -.440E-03
   0.474E+03 0.542E-12 -.325E+02   -.474E+03 -.220E-14 0.385E+02   0.378E-03 -.576E-21 -.603E+01   -.759E-02 0.696E-15 0.886E-03
   0.388E+03 -.627E-13 -.325E+02   -.388E+03 0.317E-14 0.385E+02   0.790E-03 0.448E-20 -.603E+01   -.118E-01 0.478E-14 -.148E-02
   0.359E+03 -.135E-11 -.325E+02   -.359E+03 -.333E-14 0.385E+02   0.536E-03 0.804E-21 -.603E+01   -.778E-02 0.653E-14 -.102E-02
   -.503E+03 0.852E-11 -.325E+02   0.503E+03 -.317E-14 0.385E+02   -.317E-03 0.543E-21 -.603E+01   0.686E-02 0.908E-15 0.120E-02
   -.474E+03 0.598E-14 -.325E+02   0.474E+03 -.104E-14 0.385E+02   -.378E-03 -.243E-20 -.603E+01   0.759E-02 0.215E-14 0.886E-03
   0.503E+03 0.792E-13 -.325E+02   -.503E+03 -.951E-15 0.385E+02   0.317E-03 -.173E-20 -.603E+01   -.686E-02 0.870E-14 0.120E-02
   -.532E+03 0.164E-13 -.324E+02   0.532E+03 0.385E-14 0.384E+02   -.324E-02 0.116E-20 -.603E+01   0.847E-02 0.182E-14 0.920E-03
   -.556E+03 0.913E-11 -.331E+02   0.556E+03 -.125E-14 0.391E+02   0.145E-01 -.407E-20 -.602E+01   0.107E-01 -.187E-14 0.953E-03
   0.302E+03 -.574E-11 -.325E+02   -.302E+03 -.208E-14 0.385E+02   -.994E-04 0.831E-21 -.603E+01   0.191E-02 0.353E-14 -.379E-04
   0.273E+03 0.105E-13 -.325E+02   -.273E+03 -.174E-14 0.385E+02   -.275E-03 -.263E-20 -.603E+01   0.458E-02 0.489E-14 0.481E-04
   0.244E+03 -.418E-12 -.325E+02   -.244E+03 -.431E-14 0.385E+02   -.341E-03 0.426E-20 -.603E+01   0.549E-02 0.204E-14 0.782E-04
   0.532E+03 0.178E-12 -.324E+02   -.532E+03 -.451E-14 0.384E+02   0.324E-02 0.299E-20 -.603E+01   -.847E-02 0.619E-15 0.920E-03
   0.556E+03 -.359E-13 -.331E+02   -.556E+03 -.272E-14 0.391E+02   -.145E-01 -.497E-21 -.602E+01   -.107E-01 0.782E-14 0.953E-03
   0.216E+03 -.777E-13 -.325E+02   -.216E+03 -.215E-14 0.385E+02   -.316E-03 0.210E-21 -.603E+01   0.508E-02 0.867E-14 0.923E-04
   0.187E+03 -.573E-11 -.325E+02   -.187E+03 -.659E-14 0.385E+02   -.249E-03 0.195E-20 -.603E+01   0.398E-02 -.101E-16 0.562E-04
   -.446E+03 0.644E-11 -.325E+02   0.446E+03 -.148E-14 0.385E+02   -.563E-03 0.593E-22 -.603E+01   0.102E-01 0.448E-14 -.828E-04
   -.417E+03 -.299E-14 -.325E+02   0.417E+03 -.187E-14 0.385E+02   -.793E-03 -.312E-20 -.603E+01   0.126E-01 -.481E-14 -.132E-02
   -.273E+03 0.436E-11 -.325E+02   0.273E+03 -.320E-14 0.385E+02   0.275E-03 0.170E-21 -.603E+01   -.458E-02 0.132E-14 0.481E-04
   0.129E+03 0.165E-11 -.325E+02   -.129E+03 -.455E-14 0.385E+02   -.100E-03 -.212E-20 -.603E+01   0.157E-02 0.567E-14 -.450E-04
   0.101E+03 0.194E-13 -.325E+02   -.101E+03 0.209E-14 0.385E+02   -.506E-04 0.490E-20 -.603E+01   0.739E-03 -.252E-14 -.749E-04
   0.719E+02 -.244E-11 -.325E+02   -.719E+02 -.355E-14 0.385E+02   -.227E-04 -.392E-20 -.603E+01   0.240E-03 0.401E-15 -.110E-03
   0.446E+03 -.149E-13 -.325E+02   -.446E+03 0.151E-16 0.385E+02   0.563E-03 -.305E-20 -.603E+01   -.102E-01 0.155E-14 -.828E-04
   0.417E+03 0.152E-11 -.325E+02   -.417E+03 -.312E-14 0.385E+02   0.793E-03 -.146E-20 -.603E+01   -.126E-01 0.520E-14 -.132E-02
   -.194E+04 -.400E-12 0.141E+03   0.194E+04 -.107E-13 -.179E+03   -.120E-01 -.370E-19 0.372E+02   0.593E-01 0.252E-13 0.795E-02
   -.237E+04 0.904E-13 0.141E+03   0.237E+04 -.178E-13 -.179E+03   -.781E-02 -.461E-19 0.372E+02   0.363E-01 0.155E-14 -.545E-02
   -.180E+04 -.108E-12 0.141E+03   0.180E+04 -.211E-13 -.179E+03   -.778E-02 -.134E-18 0.372E+02   0.397E-01 0.155E-13 0.602E-02
   -.151E+04 0.596E-13 0.141E+03   0.151E+04 -.142E-13 -.179E+03   0.203E-02 0.260E-18 0.372E+02   -.895E-02 0.327E-14 0.971E-03
   -.165E+04 0.167E-10 0.141E+03   0.165E+04 -.171E-13 -.179E+03   -.245E-02 -.260E-19 0.372E+02   0.135E-01 0.398E-13 0.318E-02
   -.223E+04 0.104E-10 0.141E+03   0.223E+04 -.491E-14 -.179E+03   -.107E-01 -.772E-19 0.372E+02   0.502E-01 0.173E-13 -.170E-03
   -.208E+04 -.171E-13 0.141E+03   0.208E+04 -.315E-13 -.179E+03   -.129E-01 -.641E-19 0.372E+02   0.624E-01 -.167E-13 0.652E-02
   -.252E+04 0.258E-10 0.141E+03   0.252E+04 -.238E-13 -.179E+03   -.783E-02 -.136E-18 0.372E+02   0.317E-01 -.145E-13 -.768E-02
   -.137E+04 0.634E-11 0.141E+03   0.137E+04 -.235E-13 -.179E+03   0.467E-02 -.973E-19 0.372E+02   -.225E-01 0.626E-14 0.160E-03
   0.719E+02 0.159E-10 0.141E+03   -.719E+02 -.210E-13 -.179E+03   0.116E-04 -.834E-19 0.372E+02   -.508E-04 0.250E-13 0.773E-03
   -.108E+04 0.625E-11 0.141E+03   0.108E+04 -.169E-13 -.179E+03   0.508E-02 0.471E-19 0.372E+02   -.254E-01 -.209E-13 -.555E-03
   0.277E+04 0.658E-13 0.145E+03   -.277E+04 -.630E-14 -.182E+03   0.723E-01 0.591E-19 0.373E+02   -.481E-01 0.280E-13 -.509E-02
   0.266E+04 0.323E-11 0.141E+03   -.266E+04 -.656E-14 -.178E+03   -.253E-01 -.158E-18 0.372E+02   -.382E-01 -.199E-13 -.604E-02
   0.252E+04 -.187E-13 0.141E+03   -.252E+04 -.299E-13 -.179E+03   0.783E-02 0.126E-19 0.372E+02   -.317E-01 0.168E-13 -.768E-02
   0.237E+04 0.662E-11 0.141E+03   -.237E+04 -.181E-13 -.179E+03   0.781E-02 -.184E-18 0.372E+02   -.363E-01 -.244E-13 -.545E-02
   0.223E+04 -.173E-12 0.141E+03   -.223E+04 -.168E-13 -.179E+03   0.107E-01 0.719E-19 0.372E+02   -.502E-01 -.306E-13 -.170E-03
   0.208E+04 -.468E-11 0.141E+03   -.208E+04 -.955E-14 -.179E+03   0.129E-01 -.156E-18 0.372E+02   -.624E-01 -.125E-13 0.652E-02
   0.194E+04 -.126E-12 0.141E+03   -.194E+04 -.248E-13 -.179E+03   0.120E-01 -.779E-19 0.372E+02   -.593E-01 -.339E-13 0.795E-02
   0.180E+04 -.186E-10 0.141E+03   -.180E+04 -.247E-13 -.179E+03   0.778E-02 0.502E-19 0.372E+02   -.397E-01 -.206E-13 0.602E-02
   0.165E+04 -.554E-14 0.141E+03   -.165E+04 -.116E-13 -.179E+03   0.245E-02 0.231E-20 0.372E+02   -.135E-01 -.225E-13 0.318E-02
   0.151E+04 -.158E-10 0.141E+03   -.151E+04 -.120E-13 -.179E+03   -.203E-02 -.391E-18 0.372E+02   0.895E-02 -.169E-13 0.971E-03
   0.137E+04 -.251E-12 0.141E+03   -.137E+04 -.187E-13 -.179E+03   -.467E-02 0.359E-19 0.372E+02   0.225E-01 -.933E-14 0.160E-03
   0.122E+04 -.991E-12 0.141E+03   -.122E+04 -.659E-14 -.179E+03   -.553E-02 0.553E-19 0.372E+02   0.273E-01 -.184E-13 -.345E-03
   0.108E+04 -.203E-12 0.141E+03   -.108E+04 -.248E-13 -.179E+03   -.508E-02 -.375E-19 0.372E+02   0.254E-01 0.222E-13 -.555E-03
   0.935E+03 -.650E-11 0.141E+03   -.935E+03 -.123E-13 -.179E+03   -.397E-02 0.660E-19 0.372E+02   0.200E-01 -.144E-13 -.432E-03
   0.791E+03 0.220E-15 0.141E+03   -.791E+03 -.261E-13 -.179E+03   -.268E-02 -.216E-19 0.372E+02   0.136E-01 -.232E-13 -.124E-03
   0.647E+03 0.129E-10 0.141E+03   -.647E+03 0.583E-14 -.179E+03   -.155E-02 -.177E-19 0.372E+02   0.796E-02 0.159E-13 0.985E-04
   0.503E+03 -.476E-13 0.141E+03   -.503E+03 -.249E-13 -.179E+03   -.727E-03 0.533E-19 0.372E+02   0.379E-02 -.376E-13 0.292E-03
   0.359E+03 -.208E-10 0.141E+03   -.359E+03 -.230E-13 -.179E+03   -.236E-03 0.175E-19 0.372E+02   0.126E-02 -.126E-13 0.528E-03
   0.216E+03 0.304E-12 0.141E+03   -.216E+03 -.122E-13 -.179E+03   -.244E-04 -.899E-19 0.372E+02   0.154E-03 -.134E-13 0.698E-03
   -.266E+04 0.275E-12 0.141E+03   0.266E+04 -.204E-13 -.178E+03   0.253E-01 -.280E-19 0.372E+02   0.382E-01 -.117E-13 -.604E-02
   -.719E+02 -.287E-12 0.141E+03   0.719E+02 -.186E-13 -.179E+03   -.116E-04 -.173E-18 0.372E+02   0.508E-04 -.317E-13 0.773E-03
   -.216E+03 -.181E-10 0.141E+03   0.216E+03 -.656E-14 -.179E+03   0.244E-04 -.161E-18 0.372E+02   -.154E-03 -.112E-13 0.698E-03
   -.359E+03 0.114E-12 0.141E+03   0.359E+03 -.244E-13 -.179E+03   0.236E-03 0.697E-19 0.372E+02   -.126E-02 -.110E-13 0.528E-03
   -.503E+03 0.648E-11 0.141E+03   0.503E+03 -.114E-13 -.179E+03   0.727E-03 -.155E-18 0.372E+02   -.379E-02 0.776E-14 0.292E-03
   -.647E+03 -.415E-13 0.141E+03   0.647E+03 -.261E-13 -.179E+03   0.155E-02 -.229E-20 0.372E+02   -.796E-02 -.139E-13 0.985E-04
   -.791E+03 0.169E-10 0.141E+03   0.791E+03 0.528E-14 -.179E+03   0.268E-02 -.118E-18 0.372E+02   -.136E-01 0.256E-13 -.124E-03
   -.935E+03 -.168E-12 0.141E+03   0.935E+03 -.304E-13 -.179E+03   0.397E-02 0.429E-20 0.372E+02   -.200E-01 0.368E-14 -.432E-03
   -.122E+04 0.263E-12 0.141E+03   0.122E+04 -.105E-13 -.179E+03   0.553E-02 -.134E-19 0.372E+02   -.273E-01 0.123E-14 -.345E-03
   -.277E+04 0.236E-10 0.145E+03   0.277E+04 -.883E-14 -.182E+03   -.723E-01 -.916E-19 0.373E+02   0.481E-01 -.364E-13 -.509E-02
 -----------------------------------------------------------------------------------------------
   -.680E-09 0.202E-09 -.974E+03   0.455E-12 -.443E-13 0.449E-11   0.139E-16 -.452E-17 0.974E+03   -.363E-09 0.375E-12 0.135E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.006475     -0.000000     -0.055663
     68.22356      0.00000      0.06171        -0.000153     -0.000000     -0.000179
     58.17699      2.37830      2.18482         0.000006      0.000000      0.000155
     94.34466      2.37830      2.18482        -0.001405      0.000000     -0.007781
     92.33534      0.00000      0.06171         0.000163      0.000000     -0.004168
     40.09315      0.00000      0.06171         0.000371     -0.000000     -0.000409
     42.10247      2.37830      2.18482         0.000452     -0.000000     -0.000633
     66.21425      2.37830      2.18482        -0.000087     -0.000000     -0.000072
     64.20493      0.00000      0.06171        -0.000047     -0.000000      0.000039
     84.29808      0.00000      0.06171         0.000616     -0.000000      0.003100
     38.08384      2.37830      2.18482         0.000138      0.000000      0.000096
     44.11178      0.00000      0.06171         0.000425      0.000000     -0.000633
     86.30740      2.37830      2.18482         0.000894     -0.000000      0.004623
     62.19562      2.37830      2.18482        -0.000023     -0.000000      0.000122
     48.13041      0.00000      0.06171         0.000243      0.000000     -0.000336
     50.13973      2.37830      2.18482         0.000153     -0.000000     -0.000179
     60.18630      0.00000      0.06171        -0.000006      0.000000      0.000155
     90.32603      2.37830      2.18482         0.000691     -0.000000      0.000389
     88.31671      0.00000      0.06171         0.000931      0.000000      0.004203
     52.14904      0.00000      0.06171         0.000087     -0.000000     -0.000072
     54.15836      2.37830      2.18482         0.000047     -0.000000      0.000039
     46.12110      2.37830      2.18482         0.000341     -0.000000     -0.000496
     36.07452      0.00000      0.06171        -0.000220      0.000000      0.001312
     56.16767      0.00000      0.06171         0.000023     -0.000000      0.000122
     30.04658      2.37830      2.18482        -0.000931      0.000000      0.004203
     26.02795      2.37830      2.18482        -0.000163      0.000000     -0.004168
     82.28877      2.37830      2.18482         0.000220      0.000000      0.001312
     76.26082      0.00000      0.06171        -0.000452     -0.000000     -0.000633
     70.23288      2.37830      2.18482        -0.000243      0.000000     -0.000336
     78.27014      2.37830      2.18482        -0.000371     -0.000000     -0.000409
     98.36329      2.37830      2.18482         0.006475     -0.000000     -0.055663
     96.35397      0.00000      0.06171        -0.002574      0.000000      0.002719
     28.03726      0.00000      0.06171        -0.000691     -0.000000      0.000389
     24.01863      0.00000      0.06171         0.001405      0.000000     -0.007781
     80.27945      0.00000      0.06171        -0.000138      0.000000      0.000096
     22.00932      2.37830      2.18482         0.002574      0.000000      0.002719
     74.25151      2.37830      2.18482        -0.000425      0.000000     -0.000633
     72.24219      0.00000      0.06171        -0.000341     -0.000000     -0.000496
     32.05589      0.00000      0.06171        -0.000894     -0.000000      0.004623
     34.06521      2.37830      2.18482        -0.000616     -0.000000      0.003100
     86.30740      2.37830      3.27724         0.001689      0.000000      0.001000
     58.17699      2.37830      3.27724        -0.000005     -0.000000      0.000539
     56.16767      0.00000      1.15413        -0.000005      0.000000      0.000539
     76.26082      0.00000      1.15413        -0.000834      0.000000      0.000422
     68.22356      0.00000      1.15413        -0.000226      0.000000      0.000550
     62.19562      2.37830      3.27724         0.000005      0.000000      0.000539
     60.18630      0.00000      1.15413         0.000005     -0.000000      0.000539
     74.25151      2.37830      3.27724        -0.000765      0.000000      0.000480
     72.24219      0.00000      1.15413        -0.000594      0.000000      0.000520
     64.20493      0.00000      1.15413        -0.000025     -0.000000      0.000540
     80.27945      0.00000      1.15413        -0.000329     -0.000000      0.000254
     82.28877      2.37830      3.27724         0.000311     -0.000000      0.000349
     70.23288      2.37830      3.27724        -0.000401     -0.000000      0.000544
     84.29808      0.00000      1.15413         0.001078      0.000000      0.000628
     66.21425      2.37830      3.27724        -0.000101      0.000000      0.000543
     48.13041      0.00000      1.15413         0.000401     -0.000000      0.000544
     36.07452      0.00000      1.15413        -0.000311     -0.000000      0.000349
     26.02795      2.37830      3.27724        -0.001132      0.000000      0.000201
     32.05589      0.00000      1.15413        -0.001689      0.000000      0.001000
     34.06521      2.37830      3.27724        -0.001078      0.000000      0.000628
     94.34466      2.37830      3.27724         0.000555      0.000000     -0.000298
     92.33534      0.00000      1.15413         0.001132      0.000000      0.000201
     24.01863      0.00000      1.15413        -0.000555      0.000000     -0.000298
     96.35397      0.00000      1.15413        -0.000209      0.000000     -0.001431
     98.36329      2.37830      3.27724         0.001235     -0.000000      0.038274
     38.08384      2.37830      3.27724         0.000329     -0.000000      0.000254
     40.09315      0.00000      1.15413         0.000719      0.000000      0.000332
     42.10247      2.37830      3.27724         0.000834      0.000000      0.000422
     22.00932      2.37830      3.27724         0.000209      0.000000     -0.001431
     20.00000      0.00000      1.15413        -0.001235     -0.000000      0.038274
     44.11178      0.00000      1.15413         0.000765      0.000000      0.000480
     46.12110      2.37830      3.27724         0.000594      0.000000      0.000520
     90.32603      2.37830      3.27724         0.001589     -0.000000      0.000797
     88.31671      0.00000      1.15413         0.001864      0.000000      0.001197
     78.27014      2.37830      3.27724        -0.000719      0.000000      0.000332
     50.13973      2.37830      3.27724         0.000226      0.000000      0.000550
     52.14904      0.00000      1.15413         0.000101      0.000000      0.000543
     54.15836      2.37830      3.27724         0.000025     -0.000000      0.000540
     28.03726      0.00000      1.15413        -0.001589     -0.000000      0.000797
     30.04658      2.37830      3.27724        -0.001864      0.000000      0.001197
     86.30740      2.37830      1.02490        -0.002939      0.000000     -0.005164
     92.33534      0.00000      3.14801        -0.002145     -0.000000      0.003667
     84.29808      0.00000      3.14801        -0.001954      0.000000     -0.003295
     80.27945      0.00000      3.14801         0.000401     -0.000000     -0.000157
     82.28877      2.37830      1.02490        -0.000678     -0.000000     -0.001341
     90.32603      2.37830      1.02490        -0.002592      0.000000     -0.001161
     88.31671      0.00000      3.14801        -0.003121     -0.000000     -0.005091
     94.34466      2.37830      1.02490        -0.003396      0.000000      0.007253
     78.27014      2.37830      1.02490         0.001025     -0.000000      0.000128
     58.17699      2.37830      1.02490         0.000002      0.000000     -0.000635
     74.25151      2.37830      1.02490         0.001150     -0.000000      0.000058
     20.00000      0.00000      3.14801        -0.012786      0.000000      0.016117
     22.00932      2.37830      1.02490         0.005516      0.000000     -0.000399
     24.01863      0.00000      3.14801         0.003396      0.000000      0.007253
     26.02795      2.37830      1.02490         0.002145     -0.000000      0.003667
     28.03726      0.00000      3.14801         0.002592      0.000000     -0.001161
     30.04658      2.37830      1.02490         0.003121     -0.000000     -0.005091
     32.05589      0.00000      3.14801         0.002939      0.000000     -0.005164
     34.06521      2.37830      1.02490         0.001954      0.000000     -0.003295
     36.07452      0.00000      3.14801         0.000678     -0.000000     -0.001341
     38.08384      2.37830      1.02490        -0.000401     -0.000000     -0.000157
     40.09315      0.00000      3.14801        -0.001025     -0.000000      0.000128
     42.10247      2.37830      1.02490        -0.001242      0.000000      0.000155
     44.11178      0.00000      3.14801        -0.001150     -0.000000      0.000058
     46.12110      2.37830      1.02490        -0.000903     -0.000000     -0.000122
     48.13041      0.00000      3.14801        -0.000608     -0.000000     -0.000293
     50.13973      2.37830      1.02490        -0.000354     -0.000000     -0.000421
     52.14904      0.00000      3.14801        -0.000164      0.000000     -0.000486
     54.15836      2.37830      1.02490        -0.000052      0.000000     -0.000565
     56.16767      0.00000      3.14801        -0.000005     -0.000000     -0.000619
     96.35397      0.00000      3.14801        -0.005516      0.000000     -0.000399
     60.18630      0.00000      3.14801        -0.000002      0.000000     -0.000635
     62.19562      2.37830      1.02490         0.000005     -0.000000     -0.000619
     64.20493      0.00000      3.14801         0.000052      0.000000     -0.000565
     66.21425      2.37830      1.02490         0.000164      0.000000     -0.000486
     68.22356      0.00000      3.14801         0.000354     -0.000000     -0.000421
     70.23288      2.37830      1.02490         0.000608     -0.000000     -0.000293
     72.24219      0.00000      3.14801         0.000903     -0.000000     -0.000122
     76.26082      0.00000      3.14801         0.001242      0.000000      0.000155
     98.36329      2.37830      1.02490         0.012786      0.000000      0.016117
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.006406


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -807.85854574 eV

  energy  without entropy=     -807.85854574  energy(sigma->0) =     -807.85854574
 


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


    POTLOK:  cpu time      0.9674: real time      0.9729


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


 writing wavefunctions
     LOOP+:  cpu time   7636.5567: real time   7700.6132
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   673280. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     133604. kBytes
   fftplans  :      58341. kBytes
   grid      :     101154. kBytes
   one-center:         92. kBytes
   wavefun   :     350089. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7727.046
                            User time (sec):     7627.261
                          System time (sec):       99.786
                         Elapsed time (sec):     7793.788
  
                   Maximum memory used (kb):     1409332.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       511754
                          Major page faults:          105
                 Voluntary context switches:         2470
