 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  23:42:32
 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 = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.169  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  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 =    -5;   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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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     16.6788: real time     16.7752
 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:
 number of electron     400.0000005 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      0.0143: real time      0.0143


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




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


    POTLOK:  cpu time      0.8870: real time      0.8919
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    237.0509: real time    239.0342
 BZINTS: Fermi energy:   -5.729059;  400.000000 electrons
         Band energy:-0.414183E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      5.1122: real time      5.1450
    MIXING:  cpu time      0.0301: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time    243.1012: real time    245.1227

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) :-0.7997478E+03  (-0.7811730E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490599 magnetization 

 Broyden mixing:
  rms(total) = 0.30906E-02    rms(broyden)= 0.30906E-02
  rms(prec ) = 0.31616E-02
  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   =   -735302.21640001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90943525
  PAW double counting   =     36130.42079173   -36213.82976813
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4141.83464205
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74778279 eV

  energy without entropy =     -799.74778279  energy(sigma->0) =     -799.74778279


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




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


    POTLOK:  cpu time      0.8823: real time      0.8876
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time    237.0259: real time    238.9962
 BZINTS: Fermi energy:   -5.729627;  400.000000 electrons
         Band energy:-0.414152E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      5.0939: real time      5.1410
    MIXING:  cpu time      0.0285: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time    243.0489: real time    245.0720

 eigenvalue-minimisations  :  5736
 total energy-change (2. order) : 0.1128571E-04  (-0.5910096E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490735 magnetization 

 Broyden mixing:
  rms(total) = 0.16235E-02    rms(broyden)= 0.16235E-02
  rms(prec ) = 0.17405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4962
  1.4962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735302.52774515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90964157
  PAW double counting   =     36130.54893935   -36213.95793458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4141.52347311
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74777150 eV

  energy without entropy =     -799.74777150  energy(sigma->0) =     -799.74777150


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




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


    POTLOK:  cpu time      0.8781: real time      0.8852
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    242.4394: real time    244.6156
 BZINTS: Fermi energy:   -5.729601;  400.000000 electrons
         Band energy:-0.414106E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      5.0798: real time      5.1148
    MIXING:  cpu time      0.0297: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time    248.4449: real time    250.6632

 eigenvalue-minimisations  :  5864
 total energy-change (2. order) :-0.1004521E-04  (-0.2859733E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490634 magnetization 

 Broyden mixing:
  rms(total) = 0.59807E-03    rms(broyden)= 0.59806E-03
  rms(prec ) = 0.84773E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2711
  1.1081  1.4341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735302.99039909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90981904
  PAW double counting   =     36130.70486756   -36214.11392669
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4141.06094277
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74778155 eV

  energy without entropy =     -799.74778155  energy(sigma->0) =     -799.74778155


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




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


    POTLOK:  cpu time      0.8710: real time      0.8759
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time    241.8461: real time    243.8031
 BZINTS: Fermi energy:   -5.729787;  400.000000 electrons
         Band energy:-0.414074E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      5.1274: real time      5.1648
    MIXING:  cpu time      0.0298: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time    247.8927: real time    249.8922

 eigenvalue-minimisations  :  5864
 total energy-change (2. order) :-0.1108583E-04  (-0.7693165E-06)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490531 magnetization 

 Broyden mixing:
  rms(total) = 0.53055E-03    rms(broyden)= 0.53055E-03
  rms(prec ) = 0.79277E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1770
  1.1166  1.2072  1.2072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735303.30858749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90970913
  PAW double counting   =     36130.76288528   -36214.17193674
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4140.74266322
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74779264 eV

  energy without entropy =     -799.74779264  energy(sigma->0) =     -799.74779264


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




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


    POTLOK:  cpu time      0.8718: real time      0.8770
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time    192.7706: real time    194.3508
 BZINTS: Fermi energy:   -5.729953;  400.000000 electrons
         Band energy:-0.414045E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      5.0885: real time      5.1237
    MIXING:  cpu time      0.0312: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time    198.7800: real time    200.4008

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.8795614E-05  (-0.2052897E-06)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490445 magnetization 

 Broyden mixing:
  rms(total) = 0.42959E-03    rms(broyden)= 0.42959E-03
  rms(prec ) = 0.72091E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4863
  2.2248  0.9142  1.4031  1.4031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735303.60387819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90966645
  PAW double counting   =     36130.73882153   -36214.14785268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4140.44735895
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74780143 eV

  energy without entropy =     -799.74780143  energy(sigma->0) =     -799.74780143


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




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


    POTLOK:  cpu time      0.8726: real time      0.8775
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    184.7429: real time    186.2251
 BZINTS: Fermi energy:   -5.728231;  400.000000 electrons
         Band energy:-0.413958E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      5.0943: real time      5.1303
    MIXING:  cpu time      0.0329: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time    190.7609: real time    192.2842

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.2267120E-04  (-0.1261647E-06)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490496 magnetization 

 Broyden mixing:
  rms(total) = 0.35348E-03    rms(broyden)= 0.35348E-03
  rms(prec ) = 0.65791E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3609
  2.3503  1.3874  1.3874  0.8680  0.8117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735304.47307946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90948217
  PAW double counting   =     36130.70066294   -36214.10963485
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4139.57805532
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74782410 eV

  energy without entropy =     -799.74782410  energy(sigma->0) =     -799.74782410


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




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


    POTLOK:  cpu time      0.8721: real time      0.8765
    SETDIJ:  cpu time      0.0117: real time      0.0120
     EDDAV:  cpu time    210.6696: real time    212.4229
 BZINTS: Fermi energy:   -5.728366;  400.000000 electrons
         Band energy:-0.413932E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      5.0672: real time      5.1049
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time    216.6616: real time    218.4575

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5961039E-05  (-0.3838180E-06)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490492 magnetization 

 Broyden mixing:
  rms(total) = 0.32771E-03    rms(broyden)= 0.32771E-03
  rms(prec ) = 0.63602E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2386
  2.2438  1.4376  1.4376  0.8634  0.8634  0.5856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735304.73405777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90951934
  PAW double counting   =     36130.70748372   -36214.11646188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4139.31711389
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74783006 eV

  energy without entropy =     -799.74783006  energy(sigma->0) =     -799.74783006


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




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


    POTLOK:  cpu time      0.8702: real time      0.8767
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    170.8287: real time    172.2474
 BZINTS: Fermi energy:   -5.727785;  400.000000 electrons
         Band energy:-0.413885E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      5.1039: real time      5.1385
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time    176.8542: real time    178.3142

 eigenvalue-minimisations  :  3728
 total energy-change (2. order) :-0.9069714E-05  (-0.1140171E-07)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490485 magnetization 

 Broyden mixing:
  rms(total) = 0.29823E-03    rms(broyden)= 0.29823E-03
  rms(prec ) = 0.61116E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7695
  4.4574  2.6544  1.3420  1.3420  0.9552  0.9552  0.6807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735305.19879728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90955219
  PAW double counting   =     36130.71666616   -36214.12565475
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4138.85240586
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74783913 eV

  energy without entropy =     -799.74783913  energy(sigma->0) =     -799.74783913


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




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


    POTLOK:  cpu time      0.8774: real time      0.8822
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    218.9327: real time    220.7411
 BZINTS: Fermi energy:   -5.717207;  400.000000 electrons
         Band energy:-0.413516E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      5.1777: real time      5.2422
    MIXING:  cpu time      0.0378: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time    225.0438: real time    226.9218

 eigenvalue-minimisations  :  5176
 total energy-change (2. order) :-0.2312776E-04  (-0.5696396E-06)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490522 magnetization 

 Broyden mixing:
  rms(total) = 0.35636E-03    rms(broyden)= 0.35636E-03
  rms(prec ) = 0.56975E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5746
  4.4605  2.3670  1.3738  1.3738  0.9264  0.9264  0.7067  0.4622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735308.89287720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90980922
  PAW double counting   =     36130.75286060   -36214.16188751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4135.15856778
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74786226 eV

  energy without entropy =     -799.74786226  energy(sigma->0) =     -799.74786226


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




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


    POTLOK:  cpu time      0.8784: real time      0.8834
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    239.3587: real time    241.3519
 BZINTS: Fermi energy:   -5.717733;  400.000000 electrons
         Band energy:-0.413505E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      5.0897: real time      5.1226
    MIXING:  cpu time      0.0347: real time      0.0349
    --------------------------------------------
      LOOP:  cpu time    245.3836: real time    247.4149

 eigenvalue-minimisations  :  5744
 total energy-change (2. order) :-0.2748318E-05  (-0.3029499E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490389 magnetization 

 Broyden mixing:
  rms(total) = 0.32809E-03    rms(broyden)= 0.32809E-03
  rms(prec ) = 0.54410E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4227
  4.6439  2.3148  1.3772  1.3772  0.9243  0.9243  0.7150  0.4526  0.0752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735308.99987748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90979626
  PAW double counting   =     36130.74266633   -36214.15168458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4135.05156595
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74786501 eV

  energy without entropy =     -799.74786501  energy(sigma->0) =     -799.74786501


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




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


    POTLOK:  cpu time      0.8785: real time      0.8835
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    180.0470: real time    181.5045
 BZINTS: Fermi energy:   -5.716936;  400.000000 electrons
         Band energy:-0.413450E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      5.0829: real time      5.1169
    MIXING:  cpu time      0.0367: real time      0.0369
    --------------------------------------------
      LOOP:  cpu time    186.0634: real time    187.5602

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.2794710E-05  (-0.1457505E-07)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490415 magnetization 

 Broyden mixing:
  rms(total) = 0.27320E-03    rms(broyden)= 0.27320E-03
  rms(prec ) = 0.50335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0466
  9.5891  2.7194  1.2631  1.2631  1.3351  1.3351  0.9738  0.9738  0.5924  0.4212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735309.55041959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90976297
  PAW double counting   =     36130.73996143   -36214.14896459
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4134.50100284
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74786221 eV

  energy without entropy =     -799.74786221  energy(sigma->0) =     -799.74786221


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




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


    POTLOK:  cpu time      0.8719: real time      0.8802
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time    193.6421: real time    195.2897
 BZINTS: Fermi energy:   -5.708482;  400.000000 electrons
         Band energy:-0.413137E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      5.0900: real time      5.1405
    MIXING:  cpu time      0.0346: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time    199.6617: real time    201.3684

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) : 0.3012454E-04  (-0.1675769E-06)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490438 magnetization 

 Broyden mixing:
  rms(total) = 0.30666E-03    rms(broyden)= 0.30666E-03
  rms(prec ) = 0.47488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2338
 12.5675  2.1880  1.9729  1.4727  1.4727  1.1231  1.1231  0.8928  0.7902  0.4845
  0.4845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735312.67975078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90987013
  PAW double counting   =     36130.73593712   -36214.14490820
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4131.37178076
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74783209 eV

  energy without entropy =     -799.74783209  energy(sigma->0) =     -799.74783209


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




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


    POTLOK:  cpu time      0.8734: real time      0.8790
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    249.2028: real time    251.2273
 BZINTS: Fermi energy:   -5.705371;  400.000000 electrons
         Band energy:-0.413004E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      5.0800: real time      5.1158
    MIXING:  cpu time      0.0374: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time    255.2114: real time    257.2776

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) : 0.1909320E-05  (-0.1387238E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490461 magnetization 

 Broyden mixing:
  rms(total) = 0.40905E-03    rms(broyden)= 0.40904E-03
  rms(prec ) = 0.52849E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0869
 12.7585  2.2717  1.8824  1.5156  1.5156  1.1236  1.1236  0.8946  0.7692  0.4761
  0.4761  0.2360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735314.01613438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90982814
  PAW double counting   =     36130.68567615   -36214.09459238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4130.03540813
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74783018 eV

  energy without entropy =     -799.74783018  energy(sigma->0) =     -799.74783018


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




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


    POTLOK:  cpu time      0.8747: real time      0.8795
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    234.0419: real time    236.1768
 BZINTS: Fermi energy:   -5.704426;  400.000000 electrons
         Band energy:-0.412947E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      5.0930: real time      5.1288
    MIXING:  cpu time      0.0369: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time    240.0655: real time    242.2412

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) :-0.9688585E-05  (-0.1380568E-05)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490389 magnetization 

 Broyden mixing:
  rms(total) = 0.38390E-03    rms(broyden)= 0.38390E-03
  rms(prec ) = 0.49969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9613
 12.7843  2.3628  1.7626  1.5381  1.5381  1.1331  1.1331  0.9055  0.7668  0.4983
  0.4983  0.3475  0.2287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735314.58501595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90990356
  PAW double counting   =     36130.66224881   -36214.07116420
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4129.46661251
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74783987 eV

  energy without entropy =     -799.74783987  energy(sigma->0) =     -799.74783987


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




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


    POTLOK:  cpu time      0.8724: real time      0.8791
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time    227.9209: real time    229.7568
 BZINTS: Fermi energy:   -5.704961;  400.000000 electrons
         Band energy:-0.412944E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0087
    --------------------------------------------
      LOOP:  cpu time    228.8122: real time    230.6548

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) : 0.3926834E-06  (-0.5164324E-06)
 number of electron     400.0000005 magnetization 
 augmentation part       11.8490389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.97388392
  Ewald energy   TEWEN  =    720035.22828918
  -Hartree energ DENC   =   -735314.61477004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.90991559
  PAW double counting   =     36130.66388212   -36214.07280070
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4129.43686686
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.74783948 eV

  energy without entropy =     -799.74783948  energy(sigma->0) =     -799.74783948


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




 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 -57.5678       2 -57.6067       3 -57.6026       4 -57.6015       5 -57.6056
       6 -57.6087       7 -57.6097       8 -57.6047       9 -57.6033      10 -57.6080
      11 -57.6080      12 -57.6103      13 -57.6081      14 -57.6026      15 -57.6089
      16 -57.6067      17 -57.6026      18 -57.6077      19 -57.6083      20 -57.6047
      21 -57.6033      22 -57.6102      23 -57.6078      24 -57.6026      25 -57.6083
      26 -57.6056      27 -57.6078      28 -57.6097      29 -57.6089      30 -57.6087
      31 -57.5678      32 -57.5977      33 -57.6077      34 -57.6015      35 -57.6080
      36 -57.5977      37 -57.6103      38 -57.6102      39 -57.6081      40 -57.6080
      41 -41.2801      42 -41.2740      43 -41.2739      44 -41.2808      45 -41.2780
      46 -41.2739      47 -41.2740      48 -41.2817      49 -41.2816      50 -41.2743
      51 -41.2793      52 -41.2793      53 -41.2803      54 -41.2796      55 -41.2757
      56 -41.2803      57 -41.2793      58 -41.2770      59 -41.2801      60 -41.2796
      61 -41.2724      62 -41.2770      63 -41.2724      64 -41.2613      65 -41.2931
      66 -41.2793      67 -41.2799      68 -41.2808      69 -41.2613      70 -41.2931
      71 -41.2817      72 -41.2816      73 -41.2794      74 -41.2802      75 -41.2799
      76 -41.2780      77 -41.2757      78 -41.2743      79 -41.2794      80 -41.2802
      81 -71.1984      82 -71.1958      83 -71.1983      84 -71.1983      85 -71.1982
      86 -71.1979      87 -71.1985      88 -71.1917      89 -71.1989      90 -71.1930
      91 -71.2006      92 -71.1854      93 -71.1864      94 -71.1917      95 -71.1958
      96 -71.1979      97 -71.1985      98 -71.1984      99 -71.1983     100 -71.1982
     101 -71.1983     102 -71.1989     103 -71.1999     104 -71.2006     105 -71.2006
     106 -71.1993     107 -71.1971     108 -71.1950     109 -71.1935     110 -71.1930
     111 -71.1864     112 -71.1930     113 -71.1930     114 -71.1935     115 -71.1950
     116 -71.1971     117 -71.1993     118 -71.2006     119 -71.1999     120 -71.1854
 
 
 
 E-fermi :  -5.7050     XC(G=0):  -5.1410     alpha+bet : -3.5927

 Fermi energy:        -5.7049614564

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5132      2.00000
      2     -20.5125      2.00000
      3     -20.5074      2.00000
      4     -20.5049      2.00000
      5     -20.4994      2.00000
      6     -20.4933      2.00000
      7     -20.4869      2.00000
      8     -20.4793      2.00000
      9     -20.4712      2.00000
     10     -20.4624      2.00000
     11     -20.4532      2.00000
     12     -20.4434      2.00000
     13     -20.4333      2.00000
     14     -20.4228      2.00000
     15     -20.4121      2.00000
     16     -20.4013      2.00000
     17     -20.3905      2.00000
     18     -20.3798      2.00000
     19     -20.3692      2.00000
     20     -20.3588      2.00000
     21     -20.3487      2.00000
     22     -20.3390      2.00000
     23     -20.3297      2.00000
     24     -20.3208      2.00000
     25     -20.3125      2.00000
     26     -20.3046      2.00000
     27     -20.2973      2.00000
     28     -20.2906      2.00000
     29     -20.2845      2.00000
     30     -20.2789      2.00000
     31     -20.2739      2.00000
     32     -20.2694      2.00000
     33     -20.2655      2.00000
     34     -20.2624      2.00000
     35     -20.2587      2.00000
     36     -20.2571      2.00000
     37     -20.2555      2.00000
     38     -20.2517      2.00000
     39     -20.2517      2.00000
     40     -20.2510      2.00000
     41     -11.5213      2.00000
     42     -11.5211      2.00000
     43     -11.5176      2.00000
     44     -11.5171      2.00000
     45     -11.5135      2.00000
     46     -11.5109      2.00000
     47     -11.5078      2.00000
     48     -11.5041      2.00000
     49     -11.5005      2.00000
     50     -11.4965      2.00000
     51     -11.4924      2.00000
     52     -11.4883      2.00000
     53     -11.4841      2.00000
     54     -11.4798      2.00000
     55     -11.4757      2.00000
     56     -11.4716      2.00000
     57     -11.4676      2.00000
     58     -11.4662      2.00000
     59     -11.4661      2.00000
     60     -11.4638      2.00000
     61     -11.4629      2.00000
     62     -11.4628      2.00000
     63     -11.4601      2.00000
     64     -11.4595      2.00000
     65     -11.4580      2.00000
     66     -11.4569      2.00000
     67     -11.4558      2.00000
     68     -11.4545      2.00000
     69     -11.4526      2.00000
     70     -11.4515      2.00000
     71     -11.4510      2.00000
     72     -11.4500      2.00000
     73     -11.4490      2.00000
     74     -11.4486      2.00000
     75     -11.4472      2.00000
     76     -11.4472      2.00000
     77     -11.4442      2.00000
     78     -11.4442      2.00000
     79     -11.4413      2.00000
     80     -11.4413      2.00000
     81      -7.5685      2.00000
     82      -7.5685      2.00000
     83      -7.5681      2.00000
     84      -7.5681      2.00000
     85      -7.5645      2.00000
     86      -7.5644      2.00000
     87      -7.5639      2.00000
     88      -7.5636      2.00000
     89      -7.5612      2.00000
     90      -7.5611      2.00000
     91      -7.5607      2.00000
     92      -7.5600      2.00000
     93      -7.5582      2.00000
     94      -7.5580      2.00000
     95      -7.5554      2.00000
     96      -7.5549      2.00000
     97      -7.5505      2.00000
     98      -7.5444      2.00000
     99      -7.5366      2.00000
    100      -7.5273      2.00000
    101      -7.5165      2.00000
    102      -7.5045      2.00000
    103      -7.4913      2.00000
    104      -7.4773      2.00000
    105      -7.4627      2.00000
    106      -7.4476      2.00000
    107      -7.4324      2.00000
    108      -7.4173      2.00000
    109      -7.4025      2.00000
    110      -7.3882      2.00000
    111      -7.3746      2.00000
    112      -7.3618      2.00000
    113      -7.3500      2.00000
    114      -7.3397      2.00000
    115      -7.3297      2.00000
    116      -7.3223      2.00000
    117      -7.3164      2.00000
    118      -7.3108      2.00000
    119      -7.3092      2.00000
    120      -7.3056      2.00000
    121      -7.0028      2.00000
    122      -6.9984      2.00000
    123      -6.9866      2.00000
    124      -6.9741      2.00000
    125      -6.9565      2.00000
    126      -6.9352      2.00000
    127      -6.9113      2.00000
    128      -6.8837      2.00000
    129      -6.8531      2.00000
    130      -6.8196      2.00000
    131      -6.7834      2.00000
    132      -6.7445      2.00000
    133      -6.7034      2.00000
    134      -6.6601      2.00000
    135      -6.6151      2.00000
    136      -6.6019      2.00000
    137      -6.6018      2.00000
    138      -6.6002      2.00000
    139      -6.6001      2.00000
    140      -6.5937      2.00000
    141      -6.5932      2.00000
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 k-point     2 :       0.0000    0.2000    0.0000
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      2     -20.4868      2.00000
      3     -20.4820      2.00000
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     11     -20.4351      2.00000
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     22     -20.3403      2.00000
     23     -20.3329      2.00000
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     27     -20.3078      2.00000
     28     -20.3028      2.00000
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     30     -20.2941      2.00000
     31     -20.2906      2.00000
     32     -20.2873      2.00000
     33     -20.2849      2.00000
     34     -20.2829      2.00000
     35     -20.2801      2.00000
     36     -20.2794      2.00000
     37     -20.2782      2.00000
     38     -20.2741      2.00000
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     40     -20.2723      2.00000
     41     -11.5216      2.00000
     42     -11.5214      2.00000
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     44     -11.5163      2.00000
     45     -11.5123      2.00000
     46     -11.5088      2.00000
     47     -11.5050      2.00000
     48     -11.5004      2.00000
     49     -11.4959      2.00000
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 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
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      2     -20.4206      2.00000
      3     -20.4168      2.00000
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     11     -20.3895      2.00000
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     15     -20.3715      2.00000
     16     -20.3671      2.00000
     17     -20.3630      2.00000
     18     -20.3590      2.00000
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     20     -20.3521      2.00000
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     22     -20.3465      2.00000
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     28     -20.3403      2.00000
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     31     -20.3394      2.00000
     32     -20.3394      2.00000
     33     -20.3383      2.00000
     34     -20.3363      2.00000
     35     -20.3355      2.00000
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     60     -11.4671      2.00000
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    201       1.3151      0.00000
    202       1.3152      0.00000
    203       1.3245      0.00000
    204       1.3247      0.00000
    205       1.3445      0.00000
    206       1.3451      0.00000
    207       1.3684      0.00000
    208       1.3694      0.00000
    209       1.4004      0.00000
    210       1.4018      0.00000
    211       1.4386      0.00000
    212       1.4407      0.00000
    213       1.4818      0.00000
    214       1.4844      0.00000
    215       1.5308      0.00000
    216       1.5339      0.00000
    217       1.5844      0.00000
    218       1.5878      0.00000
    219       1.6421      0.00000
    220       1.6455      0.00000
    221       1.7034      0.00000
    222       1.7060      0.00000
    223       1.7673      0.00000
    224       1.7685      0.00000
    225       1.8309      0.00000
    226       1.8331      0.00000
    227       1.8914      0.00000
    228       1.8994      0.00000
    229       1.9477      0.00000
    230       1.9624      0.00000
    231       1.9953      0.00000
    232       2.0085      0.00000
    233       2.0462      0.00000
    234       2.1101      0.00000
    235       2.1771      0.00000
    236       2.2446      0.00000
    237       2.3114      0.00000
    238       2.3758      0.00000
    239       2.4284      0.00000
    240       2.4298      0.00000
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    242       2.4724      0.00000
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    244       2.5103      0.00000
    245       2.5448      0.00000
    246       2.5796      0.00000
    247       2.6177      0.00000
    248       2.6564      0.00000
    249       2.6955      0.00000
    250       2.7302      0.00000
    251       2.7624      0.00000
    252       2.7637      0.00000
    253       2.8031      0.00000
    254       2.8053      0.00000
    255       2.8481      0.00000
    256       2.8482      0.00000
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 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
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      2     -20.4709      2.00000
      3     -20.4661      2.00000
      4     -20.4641      2.00000
      5     -20.4591      2.00000
      6     -20.4538      2.00000
      7     -20.4482      2.00000
      8     -20.4415      2.00000
      9     -20.4345      2.00000
     10     -20.4270      2.00000
     11     -20.4190      2.00000
     12     -20.4106      2.00000
     13     -20.4019      2.00000
     14     -20.3930      2.00000
     15     -20.3840      2.00000
     16     -20.3749      2.00000
     17     -20.3658      2.00000
     18     -20.3569      2.00000
     19     -20.3481      2.00000
     20     -20.3396      2.00000
     21     -20.3313      2.00000
     22     -20.3235      2.00000
     23     -20.3160      2.00000
     24     -20.3090      2.00000
     25     -20.3024      2.00000
     26     -20.2963      2.00000
     27     -20.2907      2.00000
     28     -20.2856      2.00000
     29     -20.2810      2.00000
     30     -20.2769      2.00000
     31     -20.2733      2.00000
     32     -20.2700      2.00000
     33     -20.2675      2.00000
     34     -20.2655      2.00000
     35     -20.2626      2.00000
     36     -20.2620      2.00000
     37     -20.2608      2.00000
     38     -20.2566      2.00000
     39     -20.2548      2.00000
     40     -20.2548      2.00000
     41     -11.7637      2.00000
     42     -11.7636      2.00000
     43     -11.7604      2.00000
     44     -11.7601      2.00000
     45     -11.7568      2.00000
     46     -11.7549      2.00000
     47     -11.7524      2.00000
     48     -11.7495      2.00000
     49     -11.7466      2.00000
     50     -11.7437      2.00000
     51     -11.7436      2.00000
     52     -11.7435      2.00000
     53     -11.7406      2.00000
     54     -11.7403      2.00000
     55     -11.7398      2.00000
     56     -11.7375      2.00000
     57     -11.7364      2.00000
     58     -11.7350      2.00000
     59     -11.7341      2.00000
     60     -11.7325      2.00000
     61     -11.7313      2.00000
     62     -11.7299      2.00000
     63     -11.7283      2.00000
     64     -11.7272      2.00000
     65     -11.7258      2.00000
     66     -11.7248      2.00000
     67     -11.7233      2.00000
     68     -11.7227      2.00000
     69     -11.7201      2.00000
     70     -11.7195      2.00000
     71     -11.7188      2.00000
     72     -11.7183      2.00000
     73     -11.7171      2.00000
     74     -11.7170      2.00000
     75     -11.7142      2.00000
     76     -11.7142      2.00000
     77     -11.7126      2.00000
     78     -11.7126      2.00000
     79     -11.7104      2.00000
     80     -11.7104      2.00000
     81      -7.1428      2.00000
     82      -7.1427      2.00000
     83      -7.1412      2.00000
     84      -7.1411      2.00000
     85      -7.1344      2.00000
     86      -7.1343      2.00000
     87      -7.1296      2.00000
     88      -7.1295      2.00000
     89      -7.1220      2.00000
     90      -7.1217      2.00000
     91      -7.1141      2.00000
     92      -7.1133      2.00000
     93      -7.1064      2.00000
     94      -7.1059      2.00000
     95      -7.0988      2.00000
     96      -7.0983      2.00000
     97      -7.0924      2.00000
     98      -7.0922      2.00000
     99      -7.0879      2.00000
    100      -7.0874      2.00000
    101      -7.0857      2.00000
    102      -7.0820      2.00000
    103      -7.0815      2.00000
    104      -7.0708      2.00000
    105      -7.0580      2.00000
    106      -7.0442      2.00000
    107      -7.0300      2.00000
    108      -7.0158      2.00000
    109      -7.0017      2.00000
    110      -6.9880      2.00000
    111      -6.9750      2.00000
    112      -6.9626      2.00000
    113      -6.9512      2.00000
    114      -6.9413      2.00000
    115      -6.9316      2.00000
    116      -6.9243      2.00000
    117      -6.9187      2.00000
    118      -6.9132      2.00000
    119      -6.9117      2.00000
    120      -6.9084      2.00000
    121      -6.8671      2.00000
    122      -6.8633      2.00000
    123      -6.8525      2.00000
    124      -6.8415      2.00000
    125      -6.8257      2.00000
    126      -6.8067      2.00000
    127      -6.7855      2.00000
    128      -6.7610      2.00000
    129      -6.7340      2.00000
    130      -6.7045      2.00000
    131      -6.6727      2.00000
    132      -6.6388      2.00000
    133      -6.6030      2.00000
    134      -6.5655      2.00000
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    140      -6.4893      2.00000
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    150      -6.4571      2.00000
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    180      -5.9903      2.00000
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    190      -5.8722      2.00000
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    192      -5.8555      2.00000
    193      -5.8465      2.00000
    194      -5.8424      2.00000
    195      -5.8374      2.00000
    196      -5.8316      2.00000
    197      -5.8290      2.00000
    198      -5.8223      2.00000
    199      -5.8180      2.00000
    200      -5.8125      2.00000
    201       1.4459      0.00000
    202       1.4465      0.00000
    203       1.4545      0.00000
    204       1.4564      0.00000
    205       1.4730      0.00000
    206       1.4770      0.00000
    207       1.4796      0.00000
    208       1.4822      0.00000
    209       1.4909      0.00000
    210       1.4951      0.00000
    211       1.4988      0.00000
    212       1.5012      0.00000
    213       1.5111      0.00000
    214       1.5254      0.00000
    215       1.5259      0.00000
    216       1.5325      0.00000
    217       1.5425      0.00000
    218       1.5622      0.00000
    219       1.5623      0.00000
    220       1.5683      0.00000
    221       1.5844      0.00000
    222       1.6058      0.00000
    223       1.6073      0.00000
    224       1.6092      0.00000
    225       1.6367      0.00000
    226       1.6495      0.00000
    227       1.6571      0.00000
    228       1.6669      0.00000
    229       1.6936      0.00000
    230       1.6998      0.00000
    231       1.7150      0.00000
    232       1.7353      0.00000
    233       1.7385      0.00000
    234       1.7734      0.00000
    235       1.7769      0.00000
    236       1.7858      0.00000
    237       1.8139      0.00000
    238       1.8226      0.00000
    239       1.8521      0.00000
    240       1.8568      0.00000
    241       1.8605      0.00000
    242       1.8936      0.00000
    243       1.9019      0.00000
    244       1.9160      0.00000
    245       1.9279      0.00000
    246       1.9333      0.00000
    247       1.9490      0.00000
    248       1.9979      0.00000
    249       2.0079      0.00000
    250       2.0484      0.00000
    251       2.0915      0.00000
    252       2.1000      0.00000
    253       2.1526      0.00000
    254       2.1772      0.00000
    255       2.2057      0.00000
    256       2.2591      0.00000
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    261       2.4159      0.00000
    262       2.4332      0.00000
    263       2.4662      0.00000
    264       2.5144      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -20.4497      2.00000
      2     -20.4493      2.00000
      3     -20.4448      2.00000
      4     -20.4432      2.00000
      5     -20.4387      2.00000
      6     -20.4341      2.00000
      7     -20.4292      2.00000
      8     -20.4234      2.00000
      9     -20.4173      2.00000
     10     -20.4108      2.00000
     11     -20.4039      2.00000
     12     -20.3967      2.00000
     13     -20.3893      2.00000
     14     -20.3818      2.00000
     15     -20.3741      2.00000
     16     -20.3665      2.00000
     17     -20.3589      2.00000
     18     -20.3515      2.00000
     19     -20.3443      2.00000
     20     -20.3373      2.00000
     21     -20.3307      2.00000
     22     -20.3244      2.00000
     23     -20.3185      2.00000
     24     -20.3130      2.00000
     25     -20.3079      2.00000
     26     -20.3033      2.00000
     27     -20.2991      2.00000
     28     -20.2953      2.00000
     29     -20.2920      2.00000
     30     -20.2891      2.00000
     31     -20.2867      2.00000
     32     -20.2844      2.00000
     33     -20.2830      2.00000
     34     -20.2818      2.00000
     35     -20.2799      2.00000
     36     -20.2798      2.00000
     37     -20.2784      2.00000
     38     -20.2748      2.00000
     39     -20.2696      2.00000
     40     -20.2696      2.00000
     41     -11.7690      2.00000
     42     -11.7688      2.00000
     43     -11.7649      2.00000
     44     -11.7641      2.00000
     45     -11.7602      2.00000
     46     -11.7570      2.00000
     47     -11.7535      2.00000
     48     -11.7527      2.00000
     49     -11.7524      2.00000
     50     -11.7495      2.00000
     51     -11.7483      2.00000
     52     -11.7474      2.00000
     53     -11.7453      2.00000
     54     -11.7434      2.00000
     55     -11.7410      2.00000
     56     -11.7400      2.00000
     57     -11.7368      2.00000
     58     -11.7364      2.00000
     59     -11.7326      2.00000
     60     -11.7322      2.00000
     61     -11.7284      2.00000
     62     -11.7282      2.00000
     63     -11.7242      2.00000
     64     -11.7240      2.00000
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     66     -11.7200      2.00000
     67     -11.7167      2.00000
     68     -11.7164      2.00000
     69     -11.7124      2.00000
     70     -11.7121      2.00000
     71     -11.7099      2.00000
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     75     -11.7047      2.00000
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     77     -11.7032      2.00000
     78     -11.7031      2.00000
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     81      -7.1948      2.00000
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     84      -7.1775      2.00000
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     87      -7.1415      2.00000
     88      -7.1272      2.00000
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     95      -7.1108      2.00000
     96      -7.1046      2.00000
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     98      -7.1005      2.00000
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    201       1.3031      0.00000
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    215       1.4518      0.00000
    216       1.4599      0.00000
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    263       2.4545      0.00000
    264       2.4596      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -20.3945      2.00000
      2     -20.3943      2.00000
      3     -20.3908      2.00000
      4     -20.3902      2.00000
      5     -20.3867      2.00000
      6     -20.3841      2.00000
      7     -20.3811      2.00000
      8     -20.3775      2.00000
      9     -20.3740      2.00000
     10     -20.3701      2.00000
     11     -20.3661      2.00000
     12     -20.3621      2.00000
     13     -20.3581      2.00000
     14     -20.3541      2.00000
     15     -20.3502      2.00000
     16     -20.3465      2.00000
     17     -20.3429      2.00000
     18     -20.3396      2.00000
     19     -20.3366      2.00000
     20     -20.3339      2.00000
     21     -20.3316      2.00000
     22     -20.3301      2.00000
     23     -20.3299      2.00000
     24     -20.3295      2.00000
     25     -20.3284      2.00000
     26     -20.3281      2.00000
     27     -20.3280      2.00000
     28     -20.3267      2.00000
     29     -20.3267      2.00000
     30     -20.3267      2.00000
     31     -20.3260      2.00000
     32     -20.3259      2.00000
     33     -20.3246      2.00000
     34     -20.3235      2.00000
     35     -20.3217      2.00000
     36     -20.3217      2.00000
     37     -20.3215      2.00000
     38     -20.3212      2.00000
     39     -20.2979      2.00000
     40     -20.2979      2.00000
     41     -11.7758      2.00000
     42     -11.7753      2.00000
     43     -11.7705      2.00000
     44     -11.7695      2.00000
     45     -11.7689      2.00000
     46     -11.7685      2.00000
     47     -11.7640      2.00000
     48     -11.7635      2.00000
     49     -11.7618      2.00000
     50     -11.7584      2.00000
     51     -11.7566      2.00000
     52     -11.7533      2.00000
     53     -11.7512      2.00000
     54     -11.7475      2.00000
     55     -11.7455      2.00000
     56     -11.7416      2.00000
     57     -11.7390      2.00000
     58     -11.7356      2.00000
     59     -11.7324      2.00000
     60     -11.7293      2.00000
     61     -11.7256      2.00000
     62     -11.7231      2.00000
     63     -11.7189      2.00000
     64     -11.7168      2.00000
     65     -11.7124      2.00000
     66     -11.7107      2.00000
     67     -11.7065      2.00000
     68     -11.7053      2.00000
     69     -11.7002      2.00000
     70     -11.6992      2.00000
     71     -11.6959      2.00000
     72     -11.6950      2.00000
     73     -11.6922      2.00000
     74     -11.6917      2.00000
     75     -11.6885      2.00000
     76     -11.6879      2.00000
     77     -11.6876      2.00000
     78     -11.6872      2.00000
     79     -11.6847      2.00000
     80     -11.6847      2.00000
     81      -7.2228      2.00000
     82      -7.2215      2.00000
     83      -7.2151      2.00000
     84      -7.2105      2.00000
     85      -7.2026      2.00000
     86      -7.1934      2.00000
     87      -7.1836      2.00000
     88      -7.1721      2.00000
     89      -7.1598      2.00000
     90      -7.1465      2.00000
     91      -7.1326      2.00000
     92      -7.1270      2.00000
     93      -7.1270      2.00000
     94      -7.1263      2.00000
     95      -7.1263      2.00000
     96      -7.1225      2.00000
     97      -7.1222      2.00000
     98      -7.1220      2.00000
     99      -7.1213      2.00000
    100      -7.1208      2.00000
    101      -7.1206      2.00000
    102      -7.1201      2.00000
    103      -7.1200      2.00000
    104      -7.1191      2.00000
    105      -7.1184      2.00000
    106      -7.1177      2.00000
    107      -7.1170      2.00000
    108      -7.1153      2.00000
    109      -7.1148      2.00000
    110      -7.1141      2.00000
    111      -7.1098      2.00000
    112      -7.1042      2.00000
    113      -7.1039      2.00000
    114      -7.0963      2.00000
    115      -7.0918      2.00000
    116      -7.0884      2.00000
    117      -7.0814      2.00000
    118      -7.0807      2.00000
    119      -7.0094      2.00000
    120      -7.0090      2.00000
    121      -6.9817      2.00000
    122      -6.9749      2.00000
    123      -6.9709      2.00000
    124      -6.9542      2.00000
    125      -6.9521      2.00000
    126      -6.9337      2.00000
    127      -6.9226      2.00000
    128      -6.9098      2.00000
    129      -6.8891      2.00000
    130      -6.8827      2.00000
    131      -6.8523      2.00000
    132      -6.8519      2.00000
    133      -6.8172      2.00000
    134      -6.8131      2.00000
    135      -6.7785      2.00000
    136      -6.7717      2.00000
    137      -6.7362      2.00000
    138      -6.7281      2.00000
    139      -6.6907      2.00000
    140      -6.6824      2.00000
    141      -6.6427      2.00000
    142      -6.6348      2.00000
    143      -6.5930      2.00000
    144      -6.5857      2.00000
    145      -6.5421      2.00000
    146      -6.5356      2.00000
    147      -6.4906      2.00000
    148      -6.4852      2.00000
    149      -6.4394      2.00000
    150      -6.4350      2.00000
    151      -6.3886      2.00000
    152      -6.3868      2.00000
    153      -6.3427      2.00000
    154      -6.3400      2.00000
    155      -6.2994      2.00000
    156      -6.2689      2.00000
    157      -6.2339      2.00000
    158      -6.2333      2.00000
    159      -6.1938      2.00000
    160      -6.1927      2.00000
    161      -6.1533      2.00000
    162      -6.1533      2.00000
    163      -6.1159      2.00000
    164      -6.1155      2.00000
    165      -6.0812      2.00000
    166      -6.0807      2.00000
    167      -6.0505      2.00000
    168      -6.0473      2.00000
    169      -6.0201      2.00000
    170      -6.0199      2.00000
    171      -5.9945      2.00000
    172      -5.9939      2.00000
    173      -5.9714      2.00000
    174      -5.9709      2.00000
    175      -5.9508      2.00000
    176      -5.9508      2.00000
    177      -5.9331      2.00000
    178      -5.9327      2.00000
    179      -5.9175      2.00000
    180      -5.9170      2.00000
    181      -5.9036      2.00000
    182      -5.9034      2.00000
    183      -5.8915      2.00000
    184      -5.8913      2.00000
    185      -5.8809      2.00000
    186      -5.8806      2.00000
    187      -5.8714      2.00000
    188      -5.8713      2.00000
    189      -5.8626      2.00000
    190      -5.8626      2.00000
    191      -5.8561      2.00000
    192      -5.8560      2.00000
    193      -5.8503      2.00000
    194      -5.8501      2.00000
    195      -5.8449      2.00000
    196      -5.8449      2.00000
    197      -5.8430      2.00000
    198      -5.8429      2.00000
    199      -5.8387      2.00000
    200      -5.8387      2.00000
    201       1.1692      0.00000
    202       1.1693      0.00000
    203       1.1769      0.00000
    204       1.1771      0.00000
    205       1.1940      0.00000
    206       1.1945      0.00000
    207       1.2137      0.00000
    208       1.2144      0.00000
    209       1.2402      0.00000
    210       1.2409      0.00000
    211       1.2716      0.00000
    212       1.2719      0.00000
    213       1.3057      0.00000
    214       1.3064      0.00000
    215       1.3425      0.00000
    216       1.3455      0.00000
    217       1.3807      0.00000
    218       1.3871      0.00000
    219       1.4192      0.00000
    220       1.4297      0.00000
    221       1.4574      0.00000
    222       1.4698      0.00000
    223       1.4960      0.00000
    224       1.5025      0.00000
    225       1.5265      0.00000
    226       1.5350      0.00000
    227       1.5468      0.00000
    228       1.5528      0.00000
    229       1.5590      0.00000
    230       1.5646      0.00000
    231       1.5865      0.00000
    232       1.6323      0.00000
    233       1.6789      0.00000
    234       1.7253      0.00000
    235       1.7712      0.00000
    236       1.8145      0.00000
    237       1.8540      0.00000
    238       1.8886      0.00000
    239       1.9132      0.00000
    240       1.9314      0.00000
    241       2.1324      0.00000
    242       2.1324      0.00000
    243       2.1566      0.00000
    244       2.1567      0.00000
    245       2.1594      0.00000
    246       2.1608      0.00000
    247       2.1673      0.00000
    248       2.1805      0.00000
    249       2.1993      0.00000
    250       2.2226      0.00000
    251       2.2493      0.00000
    252       2.2785      0.00000
    253       2.3092      0.00000
    254       2.3410      0.00000
    255       2.3733      0.00000
    256       2.4049      0.00000
    257       2.4215      0.00000
    258       2.4248      0.00000
    259       2.4405      0.00000
    260       2.4422      0.00000
    261       2.4631      0.00000
    262       2.4710      0.00000
    263       2.4956      0.00000
    264       2.5027      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.3774      2.00000
      2     -20.3772      2.00000
      3     -20.3734      2.00000
      4     -20.3727      2.00000
      5     -20.3690      2.00000
      6     -20.3660      2.00000
      7     -20.3627      2.00000
      8     -20.3587      2.00000
      9     -20.3547      2.00000
     10     -20.3503      2.00000
     11     -20.3459      2.00000
     12     -20.3413      2.00000
     13     -20.3367      2.00000
     14     -20.3321      2.00000
     15     -20.3276      2.00000
     16     -20.3232      2.00000
     17     -20.3189      2.00000
     18     -20.3149      2.00000
     19     -20.3112      2.00000
     20     -20.3078      2.00000
     21     -20.3048      2.00000
     22     -20.3021      2.00000
     23     -20.2999      2.00000
     24     -20.2981      2.00000
     25     -20.2972      2.00000
     26     -20.2965      2.00000
     27     -20.2963      2.00000
     28     -20.2956      2.00000
     29     -20.2950      2.00000
     30     -20.2950      2.00000
     31     -20.2946      2.00000
     32     -20.2946      2.00000
     33     -20.2936      2.00000
     34     -20.2915      2.00000
     35     -20.2907      2.00000
     36     -20.2907      2.00000
     37     -20.2897      2.00000
     38     -20.2896      2.00000
     39     -20.2684      2.00000
     40     -20.2684      2.00000
     41     -12.1067      2.00000
     42     -12.1066      2.00000
     43     -12.1042      2.00000
     44     -12.1041      2.00000
     45     -12.1033      2.00000
     46     -12.1030      2.00000
     47     -12.1012      2.00000
     48     -12.1009      2.00000
     49     -12.0996      2.00000
     50     -12.0978      2.00000
     51     -12.0976      2.00000
     52     -12.0962      2.00000
     53     -12.0952      2.00000
     54     -12.0940      2.00000
     55     -12.0923      2.00000
     56     -12.0915      2.00000
     57     -12.0897      2.00000
     58     -12.0892      2.00000
     59     -12.0869      2.00000
     60     -12.0866      2.00000
     61     -12.0844      2.00000
     62     -12.0843      2.00000
     63     -12.0818      2.00000
     64     -12.0818      2.00000
     65     -12.0797      2.00000
     66     -12.0796      2.00000
     67     -12.0779      2.00000
     68     -12.0778      2.00000
     69     -12.0750      2.00000
     70     -12.0750      2.00000
     71     -12.0741      2.00000
     72     -12.0741      2.00000
     73     -12.0728      2.00000
     74     -12.0728      2.00000
     75     -12.0685      2.00000
     76     -12.0685      2.00000
     77     -12.0679      2.00000
     78     -12.0679      2.00000
     79     -12.0663      2.00000
     80     -12.0663      2.00000
     81      -6.5956      2.00000
     82      -6.5955      2.00000
     83      -6.5921      2.00000
     84      -6.5920      2.00000
     85      -6.5822      2.00000
     86      -6.5819      2.00000
     87      -6.5726      2.00000
     88      -6.5721      2.00000
     89      -6.5587      2.00000
     90      -6.5580      2.00000
     91      -6.5427      2.00000
     92      -6.5416      2.00000
     93      -6.5256      2.00000
     94      -6.5241      2.00000
     95      -6.5155      2.00000
     96      -6.5135      2.00000
     97      -6.5064      2.00000
     98      -6.5059      2.00000
     99      -6.5047      2.00000
    100      -6.4997      2.00000
    101      -6.4898      2.00000
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    105      -6.4658      2.00000
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    108      -6.4512      2.00000
    109      -6.4450      2.00000
    110      -6.4434      2.00000
    111      -6.4356      2.00000
    112      -6.4246      2.00000
    113      -6.4235      2.00000
    114      -6.4188      2.00000
    115      -6.4051      2.00000
    116      -6.4049      2.00000
    117      -6.4011      2.00000
    118      -6.3882      2.00000
    119      -6.3867      2.00000
    120      -6.3825      2.00000
    121      -6.3737      2.00000
    122      -6.3710      2.00000
    123      -6.3637      2.00000
    124      -6.3634      2.00000
    125      -6.3581      2.00000
    126      -6.3537      2.00000
    127      -6.3439      2.00000
    128      -6.3427      2.00000
    129      -6.3319      2.00000
    130      -6.3243      2.00000
    131      -6.3230      2.00000
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    140      -6.2311      2.00000
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    160      -6.1609      2.00000
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    165      -6.1415      2.00000
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    169      -6.1270      2.00000
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    190      -6.0509      2.00000
    191      -6.0420      2.00000
    192      -6.0328      2.00000
    193      -6.0236      2.00000
    194      -6.0144      2.00000
    195      -6.0051      2.00000
    196      -5.9974      2.00000
    197      -5.9903      2.00000
    198      -5.9837      2.00000
    199      -5.9808      2.00000
    200      -5.9760      2.00000
    201       0.8210      0.00000
    202       0.8211      0.00000
    203       0.8340      0.00000
    204       0.8344      0.00000
    205       0.8598      0.00000
    206       0.8608      0.00000
    207       0.8917      0.00000
    208       0.8937      0.00000
    209       0.9336      0.00000
    210       0.9372      0.00000
    211       0.9833      0.00000
    212       0.9892      0.00000
    213       1.0396      0.00000
    214       1.0488      0.00000
    215       1.1029      0.00000
    216       1.1165      0.00000
    217       1.1718      0.00000
    218       1.1911      0.00000
    219       1.2454      0.00000
    220       1.2719      0.00000
    221       1.3224      0.00000
    222       1.3579      0.00000
    223       1.4016      0.00000
    224       1.4406      0.00000
    225       1.4407      0.00000
    226       1.4423      0.00000
    227       1.4425      0.00000
    228       1.4475      0.00000
    229       1.4490      0.00000
    230       1.4495      0.00000
    231       1.4538      0.00000
    232       1.4546      0.00000
    233       1.4620      0.00000
    234       1.4622      0.00000
    235       1.4695      0.00000
    236       1.4712      0.00000
    237       1.4772      0.00000
    238       1.4783      0.00000
    239       1.4812      0.00000
    240       1.4840      0.00000
    241       1.4854      0.00000
    242       1.4885      0.00000
    243       1.4913      0.00000
    244       1.4922      0.00000
    245       1.5051      0.00000
    246       1.5232      0.00000
    247       1.5381      0.00000
    248       1.5443      0.00000
    249       1.5610      0.00000
    250       1.5681      0.00000
    251       1.5941      0.00000
    252       1.6206      0.00000
    253       1.6221      0.00000
    254       1.6448      0.00000
    255       1.6516      0.00000
    256       1.6827      0.00000
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    261       1.7478      0.00000
    262       1.7799      0.00000
    263       1.7951      0.00000
    264       1.8179      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -20.3674      2.00000
      2     -20.3672      2.00000
      3     -20.3637      2.00000
      4     -20.3631      2.00000
      5     -20.3596      2.00000
      6     -20.3570      2.00000
      7     -20.3539      2.00000
      8     -20.3503      2.00000
      9     -20.3468      2.00000
     10     -20.3428      2.00000
     11     -20.3389      2.00000
     12     -20.3349      2.00000
     13     -20.3308      2.00000
     14     -20.3268      2.00000
     15     -20.3229      2.00000
     16     -20.3191      2.00000
     17     -20.3155      2.00000
     18     -20.3122      2.00000
     19     -20.3091      2.00000
     20     -20.3064      2.00000
     21     -20.3040      2.00000
     22     -20.3023      2.00000
     23     -20.3020      2.00000
     24     -20.3018      2.00000
     25     -20.3007      2.00000
     26     -20.3003      2.00000
     27     -20.3002      2.00000
     28     -20.2990      2.00000
     29     -20.2989      2.00000
     30     -20.2989      2.00000
     31     -20.2982      2.00000
     32     -20.2982      2.00000
     33     -20.2968      2.00000
     34     -20.2956      2.00000
     35     -20.2939      2.00000
     36     -20.2939      2.00000
     37     -20.2937      2.00000
     38     -20.2934      2.00000
     39     -20.2698      2.00000
     40     -20.2698      2.00000
     41     -12.1160      2.00000
     42     -12.1157      2.00000
     43     -12.1139      2.00000
     44     -12.1137      2.00000
     45     -12.1117      2.00000
     46     -12.1106      2.00000
     47     -12.1098      2.00000
     48     -12.1089      2.00000
     49     -12.1065      2.00000
     50     -12.1050      2.00000
     51     -12.1029      2.00000
     52     -12.1019      2.00000
     53     -12.0991      2.00000
     54     -12.0984      2.00000
     55     -12.0948      2.00000
     56     -12.0944      2.00000
     57     -12.0906      2.00000
     58     -12.0904      2.00000
     59     -12.0863      2.00000
     60     -12.0862      2.00000
     61     -12.0822      2.00000
     62     -12.0820      2.00000
     63     -12.0780      2.00000
     64     -12.0778      2.00000
     65     -12.0741      2.00000
     66     -12.0738      2.00000
     67     -12.0706      2.00000
     68     -12.0704      2.00000
     69     -12.0664      2.00000
     70     -12.0662      2.00000
     71     -12.0639      2.00000
     72     -12.0638      2.00000
     73     -12.0619      2.00000
     74     -12.0618      2.00000
     75     -12.0583      2.00000
     76     -12.0582      2.00000
     77     -12.0575      2.00000
     78     -12.0574      2.00000
     79     -12.0568      2.00000
     80     -12.0568      2.00000
     81      -6.6264      2.00000
     82      -6.6264      2.00000
     83      -6.6227      2.00000
     84      -6.6225      2.00000
     85      -6.6121      2.00000
     86      -6.6118      2.00000
     87      -6.6019      2.00000
     88      -6.6012      2.00000
     89      -6.5874      2.00000
     90      -6.5864      2.00000
     91      -6.5851      2.00000
     92      -6.5838      2.00000
     93      -6.5776      2.00000
     94      -6.5735      2.00000
     95      -6.5711      2.00000
     96      -6.5697      2.00000
     97      -6.5661      2.00000
     98      -6.5578      2.00000
     99      -6.5547      2.00000
    100      -6.5532      2.00000
    101      -6.5496      2.00000
    102      -6.5425      2.00000
    103      -6.5386      2.00000
    104      -6.5371      2.00000
    105      -6.5350      2.00000
    106      -6.5246      2.00000
    107      -6.5097      2.00000
    108      -6.4942      2.00000
    109      -6.4798      2.00000
    110      -6.4679      2.00000
    111      -6.4584      2.00000
    112      -6.4506      2.00000
    113      -6.4472      2.00000
    114      -6.4448      2.00000
    115      -6.4381      2.00000
    116      -6.4349      2.00000
    117      -6.4320      2.00000
    118      -6.4247      2.00000
    119      -6.4229      2.00000
    120      -6.4152      2.00000
    121      -6.4147      2.00000
    122      -6.4125      2.00000
    123      -6.4074      2.00000
    124      -6.4071      2.00000
    125      -6.4024      2.00000
    126      -6.4017      2.00000
    127      -6.3969      2.00000
    128      -6.3819      2.00000
    129      -6.3774      2.00000
    130      -6.3592      2.00000
    131      -6.3572      2.00000
    132      -6.3368      2.00000
    133      -6.3358      2.00000
    134      -6.3157      2.00000
    135      -6.3130      2.00000
    136      -6.2948      2.00000
    137      -6.2910      2.00000
    138      -6.2742      2.00000
    139      -6.2696      2.00000
    140      -6.2560      2.00000
    141      -6.2490      2.00000
    142      -6.2410      2.00000
    143      -6.2284      2.00000
    144      -6.2083      2.00000
    145      -6.1965      2.00000
    146      -6.1909      2.00000
    147      -6.1854      2.00000
    148      -6.1769      2.00000
    149      -6.1691      2.00000
    150      -6.1652      2.00000
    151      -6.1551      2.00000
    152      -6.1540      2.00000
    153      -6.1459      2.00000
    154      -6.1443      2.00000
    155      -6.1398      2.00000
    156      -6.1367      2.00000
    157      -6.1357      2.00000
    158      -6.1356      2.00000
    159      -6.1349      2.00000
    160      -6.1341      2.00000
    161      -6.1321      2.00000
    162      -6.1292      2.00000
    163      -6.1273      2.00000
    164      -6.1269      2.00000
    165      -6.1263      2.00000
    166      -6.1225      2.00000
    167      -6.1215      2.00000
    168      -6.1209      2.00000
    169      -6.1176      2.00000
    170      -6.1173      2.00000
    171      -6.1158      2.00000
    172      -6.1156      2.00000
    173      -6.1134      2.00000
    174      -6.1124      2.00000
    175      -6.1117      2.00000
    176      -6.1112      2.00000
    177      -6.1094      2.00000
    178      -6.1076      2.00000
    179      -6.1075      2.00000
    180      -6.1047      2.00000
    181      -6.1020      2.00000
    182      -6.0957      2.00000
    183      -6.0879      2.00000
    184      -6.0850      2.00000
    185      -6.0739      2.00000
    186      -6.0738      2.00000
    187      -6.0627      2.00000
    188      -6.0615      2.00000
    189      -6.0517      2.00000
    190      -6.0506      2.00000
    191      -6.0451      2.00000
    192      -6.0414      2.00000
    193      -6.0399      2.00000
    194      -6.0339      2.00000
    195      -6.0254      2.00000
    196      -6.0170      2.00000
    197      -6.0092      2.00000
    198      -6.0022      2.00000
    199      -5.9986      2.00000
    200      -5.9936      2.00000
    201       0.9321      0.00000
    202       0.9322      0.00000
    203       0.9421      0.00000
    204       0.9427      0.00000
    205       0.9631      0.00000
    206       0.9643      0.00000
    207       0.9882      0.00000
    208       0.9904      0.00000
    209       1.0217      0.00000
    210       1.0250      0.00000
    211       1.0613      0.00000
    212       1.0659      0.00000
    213       1.1059      0.00000
    214       1.1118      0.00000
    215       1.1561      0.00000
    216       1.1628      0.00000
    217       1.2099      0.00000
    218       1.2171      0.00000
    219       1.2655      0.00000
    220       1.2723      0.00000
    221       1.2843      0.00000
    222       1.2858      0.00000
    223       1.2930      0.00000
    224       1.2971      0.00000
    225       1.3062      0.00000
    226       1.3122      0.00000
    227       1.3143      0.00000
    228       1.3243      0.00000
    229       1.3261      0.00000
    230       1.3385      0.00000
    231       1.3526      0.00000
    232       1.3566      0.00000
    233       1.3862      0.00000
    234       1.4071      0.00000
    235       1.4082      0.00000
    236       1.4252      0.00000
    237       1.4265      0.00000
    238       1.4337      0.00000
    239       1.4567      0.00000
    240       1.4569      0.00000
    241       1.4793      0.00000
    242       1.4809      0.00000
    243       1.4903      0.00000
    244       1.5133      0.00000
    245       1.5154      0.00000
    246       1.5378      0.00000
    247       1.5413      0.00000
    248       1.5512      0.00000
    249       1.5695      0.00000
    250       1.5759      0.00000
    251       1.5957      0.00000
    252       1.6032      0.00000
    253       1.6064      0.00000
    254       1.6238      0.00000
    255       1.6286      0.00000
    256       1.6426      0.00000
    257       1.6497      0.00000
    258       1.6561      0.00000
    259       1.6619      0.00000
    260       1.6779      0.00000
    261       1.7015      0.00000
    262       1.7156      0.00000
    263       1.7354      0.00000
    264       1.7571      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.3434      2.00000
      2     -20.3433      2.00000
      3     -20.3403      2.00000
      4     -20.3401      2.00000
      5     -20.3369      2.00000
      6     -20.3354      2.00000
      7     -20.3331      2.00000
      8     -20.3305      2.00000
      9     -20.3280      2.00000
     10     -20.3252      2.00000
     11     -20.3225      2.00000
     12     -20.3199      2.00000
     13     -20.3184      2.00000
     14     -20.3184      2.00000
     15     -20.3173      2.00000
     16     -20.3161      2.00000
     17     -20.3161      2.00000
     18     -20.3148      2.00000
     19     -20.3134      2.00000
     20     -20.3131      2.00000
     21     -20.3124      2.00000
     22     -20.3113      2.00000
     23     -20.3104      2.00000
     24     -20.3102      2.00000
     25     -20.3089      2.00000
     26     -20.3085      2.00000
     27     -20.3074      2.00000
     28     -20.3070      2.00000
     29     -20.3062      2.00000
     30     -20.3059      2.00000
     31     -20.3049      2.00000
     32     -20.3047      2.00000
     33     -20.3043      2.00000
     34     -20.3042      2.00000
     35     -20.3011      2.00000
     36     -20.3011      2.00000
     37     -20.3005      2.00000
     38     -20.3005      2.00000
     39     -20.2724      2.00000
     40     -20.2724      2.00000
     41     -12.1310      2.00000
     42     -12.1304      2.00000
     43     -12.1301      2.00000
     44     -12.1295      2.00000
     45     -12.1253      2.00000
     46     -12.1246      2.00000
     47     -12.1229      2.00000
     48     -12.1223      2.00000
     49     -12.1174      2.00000
     50     -12.1169      2.00000
     51     -12.1117      2.00000
     52     -12.1114      2.00000
     53     -12.1059      2.00000
     54     -12.1057      2.00000
     55     -12.0992      2.00000
     56     -12.0992      2.00000
     57     -12.0926      2.00000
     58     -12.0925      2.00000
     59     -12.0857      2.00000
     60     -12.0855      2.00000
     61     -12.0788      2.00000
     62     -12.0786      2.00000
     63     -12.0719      2.00000
     64     -12.0716      2.00000
     65     -12.0653      2.00000
     66     -12.0650      2.00000
     67     -12.0592      2.00000
     68     -12.0589      2.00000
     69     -12.0529      2.00000
     70     -12.0526      2.00000
     71     -12.0483      2.00000
     72     -12.0480      2.00000
     73     -12.0446      2.00000
     74     -12.0443      2.00000
     75     -12.0409      2.00000
     76     -12.0407      2.00000
     77     -12.0394      2.00000
     78     -12.0393      2.00000
     79     -12.0371      2.00000
     80     -12.0371      2.00000
     81      -6.7005      2.00000
     82      -6.7004      2.00000
     83      -6.6965      2.00000
     84      -6.6964      2.00000
     85      -6.6858      2.00000
     86      -6.6855      2.00000
     87      -6.6754      2.00000
     88      -6.6749      2.00000
     89      -6.6612      2.00000
     90      -6.6607      2.00000
     91      -6.6458      2.00000
     92      -6.6453      2.00000
     93      -6.6308      2.00000
     94      -6.6307      2.00000
     95      -6.6176      2.00000
     96      -6.6163      2.00000
     97      -6.6100      2.00000
     98      -6.6100      2.00000
     99      -6.6073      2.00000
    100      -6.6067      2.00000
    101      -6.6062      2.00000
    102      -6.6061      2.00000
    103      -6.6034      2.00000
    104      -6.6008      2.00000
    105      -6.6005      2.00000
    106      -6.6003      2.00000
    107      -6.5935      2.00000
    108      -6.5820      2.00000
    109      -6.5705      2.00000
    110      -6.5607      2.00000
    111      -6.5531      2.00000
    112      -6.5474      2.00000
    113      -6.5434      2.00000
    114      -6.5419      2.00000
    115      -6.5395      2.00000
    116      -6.5394      2.00000
    117      -6.5391      2.00000
    118      -6.5352      2.00000
    119      -6.4767      2.00000
    120      -6.4767      2.00000
    121      -6.3806      2.00000
    122      -6.3804      2.00000
    123      -6.3749      2.00000
    124      -6.3745      2.00000
    125      -6.3619      2.00000
    126      -6.3615      2.00000
    127      -6.3495      2.00000
    128      -6.3468      2.00000
    129      -6.3343      2.00000
    130      -6.3279      2.00000
    131      -6.3183      2.00000
    132      -6.3081      2.00000
    133      -6.3014      2.00000
    134      -6.2914      2.00000
    135      -6.2813      2.00000
    136      -6.2780      2.00000
    137      -6.2692      2.00000
    138      -6.2660      2.00000
    139      -6.2642      2.00000
    140      -6.2627      2.00000
    141      -6.2595      2.00000
    142      -6.2581      2.00000
    143      -6.2499      2.00000
    144      -6.2449      2.00000
    145      -6.2322      2.00000
    146      -6.2294      2.00000
    147      -6.2105      2.00000
    148      -6.2097      2.00000
    149      -6.1953      2.00000
    150      -6.1945      2.00000
    151      -6.1896      2.00000
    152      -6.1880      2.00000
    153      -6.1859      2.00000
    154      -6.1853      2.00000
    155      -6.1737      2.00000
    156      -6.1732      2.00000
    157      -6.1678      2.00000
    158      -6.1635      2.00000
    159      -6.1574      2.00000
    160      -6.1574      2.00000
    161      -6.1506      2.00000
    162      -6.1441      2.00000
    163      -6.1400      2.00000
    164      -6.1370      2.00000
    165      -6.1346      2.00000
    166      -6.1280      2.00000
    167      -6.1245      2.00000
    168      -6.1175      2.00000
    169      -6.1155      2.00000
    170      -6.1091      2.00000
    171      -6.1002      2.00000
    172      -6.0995      2.00000
    173      -6.0924      2.00000
    174      -6.0870      2.00000
    175      -6.0828      2.00000
    176      -6.0782      2.00000
    177      -6.0748      2.00000
    178      -6.0745      2.00000
    179      -6.0689      2.00000
    180      -6.0677      2.00000
    181      -6.0626      2.00000
    182      -6.0617      2.00000
    183      -6.0584      2.00000
    184      -6.0562      2.00000
    185      -6.0519      2.00000
    186      -6.0506      2.00000
    187      -6.0505      2.00000
    188      -6.0484      2.00000
    189      -6.0458      2.00000
    190      -6.0455      2.00000
    191      -6.0417      2.00000
    192      -6.0415      2.00000
    193      -6.0401      2.00000
    194      -6.0295      2.00000
    195      -6.0203      2.00000
    196      -6.0142      2.00000
    197      -6.0098      2.00000
    198      -6.0088      2.00000
    199      -6.0072      2.00000
    200      -6.0043      2.00000
    201       1.0691      0.00000
    202       1.0749      0.00000
    203       1.0870      0.00000
    204       1.0873      0.00000
    205       1.0884      0.00000
    206       1.0932      0.00000
    207       1.0932      0.00000
    208       1.1022      0.00000
    209       1.1069      0.00000
    210       1.1072      0.00000
    211       1.1218      0.00000
    212       1.1218      0.00000
    213       1.1230      0.00000
    214       1.1412      0.00000
    215       1.1430      0.00000
    216       1.1455      0.00000
    217       1.1620      0.00000
    218       1.1672      0.00000
    219       1.1710      0.00000
    220       1.1825      0.00000
    221       1.1930      0.00000
    222       1.1979      0.00000
    223       1.2030      0.00000
    224       1.2037      0.00000
    225       1.2057      0.00000
    226       1.2148      0.00000
    227       1.2151      0.00000
    228       1.2188      0.00000
    229       1.2265      0.00000
    230       1.2278      0.00000
    231       1.2302      0.00000
    232       1.2309      0.00000
    233       1.2360      0.00000
    234       1.2403      0.00000
    235       1.2403      0.00000
    236       1.2512      0.00000
    237       1.2580      0.00000
    238       1.2709      0.00000
    239       1.2810      0.00000
    240       1.2850      0.00000
    241       1.4994      0.00000
    242       1.5000      0.00000
    243       1.5168      0.00000
    244       1.5215      0.00000
    245       1.5395      0.00000
    246       1.5531      0.00000
    247       1.5670      0.00000
    248       1.5928      0.00000
    249       1.5959      0.00000
    250       1.6239      0.00000
    251       1.6352      0.00000
    252       1.6530      0.00000
    253       1.6785      0.00000
    254       1.6788      0.00000
    255       1.7119      0.00000
    256       1.7196      0.00000
    257       1.7370      0.00000
    258       1.7439      0.00000
    259       1.7446      0.00000
    260       1.7505      0.00000
    261       1.7533      0.00000
    262       1.7548      0.00000
    263       1.7642      0.00000
    264       1.7803      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
  8.585  -3.839   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.839   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
 -1.186   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      5.0708: real time      5.1064
    FORLOC:  cpu time      0.4826: real time      0.4863
    FORNL :  cpu time     54.7884: real time     55.2476
    STRESS:  cpu time    271.8895: real time    274.1165
    FORCOR:  cpu time      1.1587: real time      1.1645
    FORHAR:  cpu time      0.6866: real time      0.6900
    MIXING:  cpu time      0.0376: real time      0.0378
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         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      1.3572: real time      1.3640

  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************729754.38748733121.40002     0.00000    -0.00000    -0.00000
  E(xc)   -1567.45428 -1566.53865 -1507.84464    -0.00000     0.00000     0.00000
  Local  ************************************    -0.00000     0.00000    -0.00000
  n-local  -557.53539  -557.69528  -771.77887     0.00000     0.02428    -0.00000
  augment    23.90093    23.98758    21.35180    -0.00000     0.00000    -0.00000
  Kinetic  7003.11494  7001.82673  5780.24931    -0.00000     0.60149     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       0.00008     0.05889    -0.03759     0.00000     0.00000     0.00000
  in kB       0.00005     0.03947    -0.02519     0.00000     0.00000     0.00000
  external pressure =        0.00 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 -.180E-12 -.137E+03   -.222E+04 0.893E-14 0.143E+03   -.427E-01 0.455E-19 -.672E+01   -.329E-01 -.155E-13 0.177E-03
   -.518E+03 -.101E-12 -.133E+03   0.518E+03 0.108E-13 0.140E+03   0.388E-03 -.842E-19 -.686E+01   -.880E-02 0.456E-14 0.167E-03
   0.575E+02 0.221E-10 -.133E+03   -.575E+02 0.150E-13 0.140E+03   0.220E-04 0.160E-19 -.686E+01   -.268E-03 0.914E-14 0.170E-03
   -.201E+04 0.322E-10 -.133E+03   0.201E+04 0.186E-13 0.140E+03   -.120E-02 0.165E-18 -.686E+01   0.197E-01 0.165E-12 0.179E-02
   -.190E+04 0.178E-12 -.133E+03   0.190E+04 0.199E-13 0.140E+03   -.440E-03 0.120E-18 -.686E+01   0.128E-01 -.390E-14 0.109E-04
   0.109E+04 -.606E-13 -.133E+03   -.109E+04 0.173E-13 0.140E+03   0.245E-03 -.198E-18 -.686E+01   -.101E-02 0.234E-12 -.107E-03
   0.978E+03 -.136E-10 -.133E+03   -.978E+03 0.169E-13 0.140E+03   0.177E-03 0.246E-18 -.686E+01   -.378E-02 -.437E-12 0.245E-03
   -.403E+03 0.119E-10 -.133E+03   0.403E+03 0.161E-13 0.140E+03   0.248E-03 0.157E-18 -.686E+01   -.787E-02 0.819E-14 0.402E-03
   -.288E+03 -.291E-13 -.133E+03   0.288E+03 0.221E-13 0.140E+03   0.192E-03 -.798E-19 -.686E+01   -.190E-02 0.873E-14 0.289E-03
   -.144E+04 0.892E-13 -.133E+03   0.144E+04 0.190E-13 0.140E+03   0.141E-03 0.957E-20 -.686E+01   -.353E-03 -.711E-14 -.733E-03
   0.121E+04 -.177E-10 -.133E+03   -.121E+04 0.136E-13 0.140E+03   0.739E-04 0.384E-19 -.686E+01   -.363E-03 -.145E-12 -.214E-03
   0.863E+03 0.124E-12 -.133E+03   -.863E+03 0.207E-13 0.140E+03   0.126E-03 0.190E-18 -.686E+01   -.173E-02 0.416E-12 0.167E-03
   -.155E+04 0.584E-11 -.133E+03   0.155E+04 0.206E-13 0.140E+03   0.189E-03 -.172E-18 -.686E+01   0.925E-03 0.431E-13 -.153E-02
   -.173E+03 -.507E-11 -.133E+03   0.173E+03 0.125E-13 0.140E+03   0.734E-05 0.444E-19 -.686E+01   0.224E-03 0.810E-14 -.322E-04
   0.633E+03 -.127E-12 -.133E+03   -.633E+03 0.126E-13 0.140E+03   -.313E-03 -.191E-19 -.686E+01   0.646E-02 0.228E-14 0.449E-03
   0.518E+03 0.219E-10 -.133E+03   -.518E+03 0.148E-13 0.140E+03   -.388E-03 -.191E-18 -.686E+01   0.880E-02 0.297E-12 0.167E-03
   -.575E+02 0.234E-12 -.133E+03   0.575E+02 0.194E-13 0.140E+03   -.220E-04 -.752E-19 -.686E+01   0.268E-03 0.163E-13 0.170E-03
   -.178E+04 0.130E-10 -.133E+03   0.178E+04 0.105E-13 0.140E+03   -.158E-03 -.162E-18 -.686E+01   0.628E-02 0.490E-13 -.827E-03
   -.167E+04 -.156E-12 -.133E+03   0.167E+04 0.207E-13 0.140E+03   0.165E-03 -.186E-18 -.686E+01   0.372E-02 0.301E-13 -.147E-02
   0.403E+03 -.162E-12 -.133E+03   -.403E+03 0.239E-13 0.140E+03   -.248E-03 0.341E-19 -.686E+01   0.787E-02 -.215E-12 0.402E-03
   0.288E+03 -.103E-10 -.133E+03   -.288E+03 0.187E-13 0.140E+03   -.192E-03 -.118E-18 -.686E+01   0.190E-02 0.477E-13 0.289E-03
   0.748E+03 -.173E-10 -.133E+03   -.748E+03 0.187E-13 0.140E+03   -.800E-04 -.165E-18 -.686E+01   0.249E-02 -.376E-12 0.387E-03
   0.132E+04 0.484E-13 -.133E+03   -.132E+04 0.157E-13 0.140E+03   -.439E-04 0.133E-18 -.686E+01   0.292E-03 0.224E-12 -.375E-03
   0.173E+03 0.101E-12 -.133E+03   -.173E+03 0.188E-13 0.140E+03   -.734E-05 0.721E-19 -.686E+01   -.224E-03 0.523E-14 -.322E-04
   0.167E+04 0.348E-11 -.133E+03   -.167E+04 0.159E-13 0.140E+03   -.165E-03 -.127E-19 -.686E+01   -.372E-02 -.750E-13 -.147E-02
   0.190E+04 0.489E-11 -.133E+03   -.190E+04 0.175E-13 0.140E+03   0.440E-03 0.204E-18 -.686E+01   -.128E-01 -.627E-14 0.109E-04
   -.132E+04 0.518E-11 -.133E+03   0.132E+04 0.135E-13 0.140E+03   0.439E-04 0.169E-18 -.686E+01   -.292E-03 0.983E-13 -.375E-03
   -.978E+03 -.391E-14 -.133E+03   0.978E+03 0.224E-13 0.140E+03   -.177E-03 -.231E-18 -.686E+01   0.378E-02 -.416E-12 0.245E-03
   -.633E+03 0.657E-11 -.133E+03   0.633E+03 0.164E-13 0.140E+03   0.313E-03 -.793E-19 -.686E+01   -.646E-02 0.182E-13 0.449E-03
   -.109E+04 0.117E-10 -.133E+03   0.109E+04 0.154E-13 0.140E+03   -.245E-03 -.130E-18 -.686E+01   0.101E-02 0.743E-12 -.107E-03
   -.222E+04 0.338E-10 -.137E+03   0.222E+04 0.111E-13 0.143E+03   0.427E-01 0.360E-19 -.672E+01   0.329E-01 0.754E-12 0.177E-03
   -.213E+04 0.102E-12 -.133E+03   0.213E+04 0.221E-13 0.140E+03   0.129E-02 0.815E-19 -.687E+01   0.264E-01 -.416E-12 0.190E-02
   0.178E+04 -.119E-12 -.133E+03   -.178E+04 0.141E-13 0.140E+03   0.158E-03 -.204E-18 -.686E+01   -.628E-02 -.142E-13 -.827E-03
   0.201E+04 0.665E-13 -.133E+03   -.201E+04 0.225E-13 0.140E+03   0.120E-02 0.114E-18 -.686E+01   -.197E-01 -.115E-13 0.179E-02
   -.121E+04 -.191E-12 -.133E+03   0.121E+04 0.187E-13 0.140E+03   -.739E-04 -.146E-18 -.686E+01   0.363E-03 -.414E-12 -.214E-03
   0.213E+04 0.397E-11 -.133E+03   -.213E+04 0.164E-13 0.140E+03   -.129E-02 0.440E-19 -.687E+01   -.264E-01 -.746E-14 0.190E-02
   -.863E+03 0.407E-11 -.133E+03   0.863E+03 0.171E-13 0.140E+03   -.126E-03 0.164E-19 -.686E+01   0.173E-02 0.969E-13 0.167E-03
   -.748E+03 0.108E-12 -.133E+03   0.748E+03 0.242E-13 0.140E+03   0.800E-04 -.263E-19 -.686E+01   -.249E-02 -.152E-13 0.387E-03
   0.155E+04 0.411E-13 -.133E+03   -.155E+04 0.213E-13 0.140E+03   -.189E-03 -.184E-18 -.686E+01   -.925E-03 0.206E-12 -.153E-02
   0.144E+04 -.507E-11 -.133E+03   -.144E+04 0.179E-13 0.140E+03   -.141E-03 -.171E-18 -.686E+01   0.353E-03 -.369E-12 -.733E-03
   -.388E+03 -.565E-11 -.325E+02   0.388E+03 -.653E-14 0.385E+02   -.160E-04 -.255E-21 -.603E+01   0.622E-04 0.703E-14 -.305E-03
   0.144E+02 0.634E-11 -.325E+02   -.144E+02 -.313E-14 0.385E+02   0.199E-05 -.607E-20 -.603E+01   -.609E-04 0.259E-14 -.107E-03
   0.431E+02 0.149E-14 -.325E+02   -.431E+02 0.345E-14 0.385E+02   -.471E-05 -.218E-20 -.603E+01   0.175E-04 0.307E-15 -.883E-04
   -.244E+03 -.105E-13 -.325E+02   0.244E+03 0.359E-14 0.385E+02   -.753E-04 -.697E-21 -.603E+01   0.887E-03 -.982E-13 0.192E-03
   -.129E+03 0.896E-14 -.325E+02   0.129E+03 -.130E-14 0.385E+02   0.140E-03 -.363E-20 -.603E+01   -.217E-02 0.928E-15 -.504E-04
   -.431E+02 -.807E-12 -.325E+02   0.431E+02 -.441E-14 0.385E+02   0.471E-05 -.257E-20 -.603E+01   -.175E-04 -.705E-16 -.883E-04
   -.144E+02 -.672E-13 -.325E+02   0.144E+02 -.167E-14 0.385E+02   -.199E-05 0.399E-20 -.603E+01   0.609E-04 0.305E-14 -.107E-03
   -.216E+03 0.439E-11 -.325E+02   0.216E+03 -.357E-14 0.385E+02   -.363E-04 0.173E-20 -.603E+01   0.396E-03 0.234E-13 0.402E-06
   -.187E+03 0.448E-13 -.325E+02   0.187E+03 0.195E-14 0.385E+02   0.327E-04 -.269E-20 -.603E+01   -.634E-03 -.504E-14 -.496E-04
   -.719E+02 0.388E-13 -.325E+02   0.719E+02 -.213E-14 0.385E+02   0.365E-04 -.417E-20 -.603E+01   -.618E-03 0.825E-15 0.139E-03
   -.302E+03 0.149E-14 -.325E+02   0.302E+03 -.168E-14 0.385E+02   -.271E-04 -.603E-21 -.603E+01   0.163E-03 -.967E-13 -.212E-04
   -.331E+03 -.554E-11 -.325E+02   0.331E+03 -.442E-14 0.385E+02   -.134E-04 0.583E-20 -.603E+01   -.848E-04 0.230E-13 -.973E-04
   -.158E+03 0.783E-11 -.325E+02   0.158E+03 -.467E-14 0.385E+02   0.986E-04 0.203E-20 -.603E+01   -.164E-02 0.177E-14 -.509E-04
   -.359E+03 -.941E-13 -.325E+02   0.359E+03 -.190E-14 0.385E+02   -.632E-05 -.526E-20 -.603E+01   -.163E-03 -.454E-14 -.174E-03
   -.101E+03 0.440E-11 -.325E+02   0.101E+03 -.649E-14 0.385E+02   0.131E-03 0.163E-20 -.603E+01   -.186E-02 -.693E-16 0.161E-03
   0.158E+03 0.269E-13 -.325E+02   -.158E+03 -.132E-14 0.385E+02   -.986E-04 0.921E-21 -.603E+01   0.164E-02 0.711E-15 -.509E-04
   0.331E+03 0.000E+00 -.325E+02   -.331E+03 -.533E-16 0.385E+02   0.134E-04 -.376E-20 -.603E+01   0.848E-04 0.499E-13 -.973E-04
   0.474E+03 0.438E-12 -.325E+02   -.474E+03 -.220E-14 0.385E+02   0.185E-03 -.110E-20 -.603E+01   -.314E-02 -.215E-14 0.538E-04
   0.388E+03 -.792E-13 -.325E+02   -.388E+03 0.317E-14 0.385E+02   0.160E-04 -.372E-21 -.603E+01   -.622E-04 0.459E-13 -.305E-03
   0.359E+03 -.140E-11 -.325E+02   -.359E+03 -.333E-14 0.385E+02   0.632E-05 0.433E-20 -.603E+01   0.163E-03 -.817E-13 -.174E-03
   -.503E+03 0.848E-11 -.325E+02   0.503E+03 -.317E-14 0.385E+02   -.282E-03 -.185E-20 -.603E+01   0.494E-02 0.372E-13 0.338E-03
   -.474E+03 -.114E-12 -.325E+02   0.474E+03 -.104E-14 0.385E+02   -.185E-03 -.290E-20 -.603E+01   0.314E-02 -.502E-14 0.538E-04
   0.503E+03 0.478E-13 -.325E+02   -.503E+03 -.951E-15 0.385E+02   0.282E-03 -.220E-20 -.603E+01   -.494E-02 -.171E-14 0.338E-03
   -.532E+03 -.134E-13 -.324E+02   0.532E+03 0.385E-14 0.384E+02   -.317E-02 0.501E-20 -.603E+01   0.665E-02 -.957E-13 0.320E-03
   -.556E+03 0.923E-11 -.331E+02   0.556E+03 -.125E-14 0.391E+02   0.146E-01 0.649E-20 -.602E+01   0.821E-02 0.146E-12 0.117E-03
   0.302E+03 -.575E-11 -.325E+02   -.302E+03 -.208E-14 0.385E+02   0.271E-04 -.169E-20 -.603E+01   -.163E-03 -.334E-13 -.212E-04
   0.273E+03 0.329E-13 -.325E+02   -.273E+03 -.174E-14 0.385E+02   0.341E-04 0.124E-20 -.603E+01   -.424E-03 0.522E-13 0.128E-03
   0.244E+03 -.339E-12 -.325E+02   -.244E+03 -.431E-14 0.385E+02   0.753E-04 -.333E-21 -.603E+01   -.887E-03 -.971E-13 0.192E-03
   0.532E+03 0.142E-12 -.324E+02   -.532E+03 -.451E-14 0.384E+02   0.317E-02 -.122E-20 -.603E+01   -.665E-02 -.129E-14 0.320E-03
   0.556E+03 0.612E-13 -.331E+02   -.556E+03 -.272E-14 0.391E+02   -.146E-01 0.296E-20 -.602E+01   -.821E-02 -.272E-14 0.117E-03
   0.216E+03 -.553E-13 -.325E+02   -.216E+03 -.215E-14 0.385E+02   0.363E-04 -.128E-20 -.603E+01   -.396E-03 0.931E-13 0.402E-06
   0.187E+03 -.563E-11 -.325E+02   -.187E+03 -.659E-14 0.385E+02   -.327E-04 -.205E-20 -.603E+01   0.634E-03 -.820E-13 -.496E-04
   -.446E+03 0.648E-11 -.325E+02   0.446E+03 -.148E-14 0.385E+02   -.808E-04 0.225E-20 -.603E+01   0.151E-02 0.595E-14 -.150E-04
   -.417E+03 -.134E-13 -.325E+02   0.417E+03 -.187E-14 0.385E+02   -.526E-04 0.483E-20 -.603E+01   0.684E-03 0.277E-14 -.175E-03
   -.273E+03 0.434E-11 -.325E+02   0.273E+03 -.320E-14 0.385E+02   -.341E-04 -.202E-20 -.603E+01   0.424E-03 0.152E-12 0.128E-03
   0.129E+03 0.164E-11 -.325E+02   -.129E+03 -.455E-14 0.385E+02   -.140E-03 0.438E-20 -.603E+01   0.217E-02 0.644E-13 -.504E-04
   0.101E+03 0.239E-13 -.325E+02   -.101E+03 0.209E-14 0.385E+02   -.131E-03 0.174E-20 -.603E+01   0.186E-02 -.473E-13 0.161E-03
   0.719E+02 -.244E-11 -.325E+02   -.719E+02 -.355E-14 0.385E+02   -.365E-04 0.484E-20 -.603E+01   0.618E-03 0.113E-13 0.139E-03
   0.446E+03 -.747E-14 -.325E+02   -.446E+03 0.151E-16 0.385E+02   0.808E-04 -.770E-22 -.603E+01   -.151E-02 -.191E-14 -.150E-04
   0.417E+03 0.150E-11 -.325E+02   -.417E+03 -.312E-14 0.385E+02   0.526E-04 -.431E-20 -.603E+01   -.684E-03 -.170E-13 -.175E-03
   -.194E+04 -.161E-12 0.141E+03   0.194E+04 -.107E-13 -.179E+03   0.269E-04 -.107E-18 0.372E+02   0.192E-02 0.370E-13 0.250E-02
   -.237E+04 0.167E-12 0.141E+03   0.237E+04 -.178E-13 -.179E+03   -.296E-02 -.609E-19 0.372E+02   0.161E-01 -.252E-13 -.268E-03
   -.180E+04 -.203E-12 0.141E+03   0.180E+04 -.211E-13 -.179E+03   0.202E-03 0.439E-19 0.372E+02   -.331E-04 -.294E-13 0.142E-02
   -.151E+04 0.251E-12 0.141E+03   0.151E+04 -.142E-13 -.179E+03   -.221E-03 -.101E-18 0.372E+02   0.100E-03 -.604E-12 0.170E-03
   -.165E+04 0.167E-10 0.141E+03   0.165E+04 -.171E-13 -.179E+03   0.626E-04 -.180E-18 0.372E+02   -.302E-03 0.114E-12 0.726E-03
   -.223E+04 0.105E-10 0.141E+03   0.223E+04 -.491E-14 -.179E+03   -.138E-02 0.523E-19 0.372E+02   0.799E-02 0.555E-13 0.472E-03
   -.208E+04 0.102E-12 0.141E+03   0.208E+04 -.315E-13 -.179E+03   -.559E-03 -.376E-21 0.372E+02   0.570E-02 0.362E-13 0.176E-02
   -.252E+04 0.254E-10 0.141E+03   0.252E+04 -.238E-13 -.179E+03   -.568E-02 -.108E-18 0.372E+02   0.246E-01 0.227E-12 -.247E-02
   -.137E+04 0.680E-11 0.141E+03   0.137E+04 -.235E-13 -.179E+03   -.515E-03 0.103E-19 0.372E+02   0.424E-03 0.109E-11 -.682E-03
   0.719E+02 0.163E-10 0.141E+03   -.719E+02 -.210E-13 -.179E+03   0.675E-04 -.948E-19 0.372E+02   -.453E-03 -.220E-13 0.558E-03
   -.108E+04 0.632E-11 0.141E+03   0.108E+04 -.169E-13 -.179E+03   -.524E-03 -.375E-18 0.372E+02   0.242E-02 0.115E-12 -.707E-04
   0.277E+04 0.423E-13 0.145E+03   -.277E+04 -.630E-14 -.182E+03   0.695E-01 0.510E-19 0.373E+02   -.415E-01 -.151E-13 -.396E-03
   0.266E+04 0.278E-11 0.141E+03   -.266E+04 -.656E-14 -.178E+03   -.271E-01 0.271E-18 0.372E+02   -.331E-01 -.313E-14 -.237E-02
   0.252E+04 -.156E-12 0.141E+03   -.252E+04 -.299E-13 -.179E+03   0.568E-02 -.823E-19 0.372E+02   -.246E-01 -.197E-13 -.247E-02
   0.237E+04 0.674E-11 0.141E+03   -.237E+04 -.181E-13 -.179E+03   0.296E-02 -.683E-19 0.372E+02   -.161E-01 0.150E-13 -.268E-03
   0.223E+04 0.355E-13 0.141E+03   -.223E+04 -.168E-13 -.179E+03   0.138E-02 0.169E-19 0.372E+02   -.799E-02 -.188E-13 0.472E-03
   0.208E+04 -.449E-11 0.141E+03   -.208E+04 -.955E-14 -.179E+03   0.559E-03 0.455E-19 0.372E+02   -.570E-02 -.127E-12 0.176E-02
   0.194E+04 0.720E-13 0.141E+03   -.194E+04 -.248E-13 -.179E+03   -.269E-04 -.179E-18 0.372E+02   -.192E-02 0.288E-12 0.250E-02
   0.180E+04 -.187E-10 0.141E+03   -.180E+04 -.247E-13 -.179E+03   -.202E-03 -.661E-19 0.372E+02   0.331E-04 -.516E-12 0.142E-02
   0.165E+04 -.118E-13 0.141E+03   -.165E+04 -.116E-13 -.179E+03   -.626E-04 -.383E-19 0.372E+02   0.302E-03 0.338E-12 0.726E-03
   0.151E+04 -.157E-10 0.141E+03   -.151E+04 -.120E-13 -.179E+03   0.221E-03 0.141E-19 0.372E+02   -.100E-03 -.198E-12 0.170E-03
   0.137E+04 0.298E-12 0.141E+03   -.137E+04 -.187E-13 -.179E+03   0.515E-03 -.163E-18 0.372E+02   -.424E-03 0.337E-12 -.682E-03
   0.122E+04 -.127E-11 0.141E+03   -.122E+04 -.659E-14 -.179E+03   0.104E-02 -.640E-19 0.372E+02   -.520E-02 -.620E-12 -.112E-02
   0.108E+04 -.197E-12 0.141E+03   -.108E+04 -.248E-13 -.179E+03   0.524E-03 0.267E-18 0.372E+02   -.242E-02 0.610E-12 -.707E-04
   0.935E+03 -.660E-11 0.141E+03   -.935E+03 -.123E-13 -.179E+03   -.588E-03 -.403E-19 0.372E+02   0.305E-02 -.505E-12 0.132E-03
   0.791E+03 0.780E-13 0.141E+03   -.791E+03 -.261E-13 -.179E+03   -.167E-02 -.191E-19 0.372E+02   0.816E-02 0.139E-13 0.143E-03
   0.647E+03 0.130E-10 0.141E+03   -.647E+03 0.583E-14 -.179E+03   -.224E-02 0.272E-19 0.372E+02   0.114E-01 0.442E-12 0.274E-03
   0.503E+03 -.240E-13 0.141E+03   -.503E+03 -.249E-13 -.179E+03   -.193E-02 -.257E-19 0.372E+02   0.105E-01 -.321E-12 -.952E-03
   0.359E+03 -.210E-10 0.141E+03   -.359E+03 -.230E-13 -.179E+03   -.610E-03 -.224E-20 0.372E+02   0.163E-02 0.733E-13 -.789E-03
   0.216E+03 0.177E-13 0.141E+03   -.216E+03 -.122E-13 -.179E+03   0.365E-05 -.145E-18 0.372E+02   -.720E-03 -.789E-14 0.542E-03
   -.266E+04 -.191E-12 0.141E+03   0.266E+04 -.204E-13 -.178E+03   0.271E-01 -.375E-18 0.372E+02   0.331E-01 -.622E-12 -.237E-02
   -.719E+02 0.835E-13 0.141E+03   0.719E+02 -.186E-13 -.179E+03   -.675E-04 -.120E-18 0.372E+02   0.453E-03 -.901E-14 0.558E-03
   -.216E+03 -.183E-10 0.141E+03   0.216E+03 -.656E-14 -.179E+03   -.365E-05 -.521E-19 0.372E+02   0.720E-03 -.258E-13 0.542E-03
   -.359E+03 -.237E-13 0.141E+03   0.359E+03 -.244E-13 -.179E+03   0.610E-03 -.677E-20 0.372E+02   -.163E-02 -.296E-14 -.789E-03
   -.503E+03 0.652E-11 0.141E+03   0.503E+03 -.114E-13 -.179E+03   0.193E-02 -.148E-18 0.372E+02   -.105E-01 -.891E-14 -.952E-03
   -.647E+03 0.541E-13 0.141E+03   0.647E+03 -.261E-13 -.179E+03   0.224E-02 0.522E-19 0.372E+02   -.114E-01 -.351E-14 0.274E-03
   -.791E+03 0.170E-10 0.141E+03   0.791E+03 0.528E-14 -.179E+03   0.167E-02 -.551E-20 0.372E+02   -.816E-02 0.220E-13 0.143E-03
   -.935E+03 -.311E-12 0.141E+03   0.935E+03 -.304E-13 -.179E+03   0.588E-03 -.176E-18 0.372E+02   -.305E-02 -.349E-13 0.132E-03
   -.122E+04 0.178E-13 0.141E+03   0.122E+04 -.105E-13 -.179E+03   -.104E-02 -.596E-19 0.372E+02   0.520E-02 -.613E-12 -.112E-02
   -.277E+04 0.237E-10 0.145E+03   0.277E+04 -.883E-14 -.182E+03   -.695E-01 0.362E-19 0.373E+02   0.415E-01 0.107E-11 -.396E-03
 -----------------------------------------------------------------------------------------------
   -.663E-09 0.205E-09 -.974E+03   0.455E-12 -.443E-13 0.449E-11   0.139E-16 -.267E-17 0.974E+03   -.146E-09 0.112E-11 0.153E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.006043     -0.000000     -0.053898
     68.22356      0.00000      0.06171        -0.000151      0.000000     -0.000436
     58.17699      2.37830      2.18482         0.000017     -0.000000     -0.000347
     94.34466      2.37830      2.18482        -0.001798     -0.000000     -0.001757
     92.33534      0.00000      0.06171        -0.000387     -0.000000     -0.000435
     40.09315      0.00000      0.06171        -0.000115      0.000000     -0.000431
     42.10247      2.37830      2.18482        -0.000023     -0.000000     -0.000669
     66.21425      2.37830      2.18482        -0.000110      0.000000     -0.000613
     64.20493      0.00000      0.06171        -0.000153      0.000000     -0.000529
     84.29808      0.00000      0.06171        -0.000079     -0.000000      0.000085
     38.08384      2.37830      2.18482        -0.000050     -0.000000     -0.000272
     44.11178      0.00000      0.06171         0.000007      0.000000     -0.000547
     86.30740      2.37830      2.18482        -0.000126      0.000000      0.000571
     62.19562      2.37830      2.18482        -0.000076      0.000000     -0.000265
     48.13041      0.00000      0.06171         0.000138      0.000000     -0.000598
     50.13973      2.37830      2.18482         0.000151      0.000000     -0.000436
     60.18630      0.00000      0.06171        -0.000017     -0.000000     -0.000347
     90.32603      2.37830      2.18482        -0.000120      0.000000      0.000009
     88.31671      0.00000      0.06171        -0.000159      0.000000      0.000461
     52.14904      0.00000      0.06171         0.000110      0.000000     -0.000613
     54.15836      2.37830      2.18482         0.000153      0.000000     -0.000529
     46.12110      2.37830      2.18482         0.000069      0.000000     -0.000599
     36.07452      0.00000      0.06171         0.000024     -0.000000     -0.000133
     56.16767      0.00000      0.06171         0.000076      0.000000     -0.000265
     30.04658      2.37830      2.18482         0.000159      0.000000      0.000461
     26.02795      2.37830      2.18482         0.000387     -0.000000     -0.000435
     82.28877      2.37830      2.18482        -0.000024     -0.000000     -0.000133
     76.26082      0.00000      0.06171         0.000023     -0.000000     -0.000669
     70.23288      2.37830      2.18482        -0.000138      0.000000     -0.000598
     78.27014      2.37830      2.18482         0.000115      0.000000     -0.000431
     98.36329      2.37830      2.18482         0.006043     -0.000000     -0.053898
     96.35397      0.00000      0.06171        -0.002882     -0.000000      0.008226
     28.03726      0.00000      0.06171         0.000120      0.000000      0.000009
     24.01863      0.00000      0.06171         0.001798     -0.000000     -0.001757
     80.27945      0.00000      0.06171         0.000050     -0.000000     -0.000272
     22.00932      2.37830      2.18482         0.002882     -0.000000      0.008226
     74.25151      2.37830      2.18482        -0.000007     -0.000000     -0.000547
     72.24219      0.00000      0.06171        -0.000069      0.000000     -0.000599
     32.05589      0.00000      0.06171         0.000126      0.000000      0.000571
     34.06521      2.37830      2.18482         0.000079     -0.000000      0.000085
     86.30740      2.37830      3.27724        -0.000088     -0.000000      0.000506
     58.17699      2.37830      3.27724        -0.000005     -0.000000      0.000507
     56.16767      0.00000      1.15413         0.000028      0.000000      0.000508
     76.26082      0.00000      1.15413         0.000094      0.000000      0.000356
     68.22356      0.00000      1.15413        -0.000304     -0.000000      0.000470
     62.19562      2.37830      3.27724        -0.000028      0.000000      0.000508
     60.18630      0.00000      1.15413         0.000005     -0.000000      0.000507
     74.25151      2.37830      3.27724         0.000033      0.000000      0.000414
     72.24219      0.00000      1.15413        -0.000106      0.000000      0.000432
     64.20493      0.00000      1.15413        -0.000141      0.000000      0.000431
     80.27945      0.00000      1.15413         0.000027      0.000000      0.000473
     82.28877      2.37830      3.27724        -0.000045      0.000000      0.000491
     70.23288      2.37830      3.27724        -0.000253     -0.000000      0.000449
     84.29808      0.00000      1.15413        -0.000085      0.000000      0.000493
     66.21425      2.37830      3.27724        -0.000232     -0.000000      0.000417
     48.13041      0.00000      1.15413         0.000253     -0.000000      0.000449
     36.07452      0.00000      1.15413         0.000045      0.000000      0.000491
     26.02795      2.37830      3.27724        -0.000264      0.000000      0.000342
     32.05589      0.00000      1.15413         0.000088     -0.000000      0.000506
     34.06521      2.37830      3.27724         0.000085      0.000000      0.000493
     94.34466      2.37830      3.27724         0.000048     -0.000000      0.000180
     92.33534      0.00000      1.15413         0.000264      0.000000      0.000342
     24.01863      0.00000      1.15413        -0.000048     -0.000000      0.000180
     96.35397      0.00000      1.15413        -0.000619      0.000000     -0.000929
     98.36329      2.37830      3.27724         0.000597     -0.000000      0.038712
     38.08384      2.37830      3.27724        -0.000027      0.000000      0.000473
     40.09315      0.00000      1.15413        -0.000106      0.000000      0.000393
     42.10247      2.37830      3.27724        -0.000094      0.000000      0.000356
     22.00932      2.37830      3.27724         0.000619      0.000000     -0.000929
     20.00000      0.00000      1.15413        -0.000597     -0.000000      0.038712
     44.11178      0.00000      1.15413        -0.000033      0.000000      0.000414
     46.12110      2.37830      3.27724         0.000106      0.000000      0.000432
     90.32603      2.37830      3.27724         0.000140      0.000000      0.000353
     88.31671      0.00000      1.15413        -0.000030      0.000000      0.000424
     78.27014      2.37830      3.27724         0.000106      0.000000      0.000393
     50.13973      2.37830      3.27724         0.000304     -0.000000      0.000470
     52.14904      0.00000      1.15413         0.000232     -0.000000      0.000417
     54.15836      2.37830      3.27724         0.000141      0.000000      0.000431
     28.03726      0.00000      1.15413        -0.000140      0.000000      0.000353
     30.04658      2.37830      3.27724         0.000030      0.000000      0.000424
     86.30740      2.37830      1.02490        -0.000187      0.000000     -0.001011
     92.33534      0.00000      3.14801        -0.001256     -0.000000      0.000243
     84.29808      0.00000      3.14801        -0.000082     -0.000000     -0.000628
     80.27945      0.00000      3.14801        -0.000055      0.000000     -0.000314
     82.28877      2.37830      1.02490        -0.000060     -0.000000     -0.000468
     90.32603      2.37830      1.02490        -0.000536      0.000000     -0.000179
     88.31671      0.00000      3.14801        -0.000398      0.000000     -0.000716
     94.34466      2.37830      1.02490        -0.003191     -0.000000      0.001436
     78.27014      2.37830      1.02490        -0.000052      0.000000     -0.000012
     58.17699      2.37830      1.02490         0.000036     -0.000000     -0.000202
     74.25151      2.37830      1.02490        -0.000211     -0.000000      0.000016
     20.00000      0.00000      3.14801        -0.013005      0.000000      0.013956
     22.00932      2.37830      1.02490         0.005352      0.000000     -0.005723
     24.01863      0.00000      3.14801         0.003191     -0.000000      0.001436
     26.02795      2.37830      1.02490         0.001256     -0.000000      0.000243
     28.03726      0.00000      3.14801         0.000536      0.000000     -0.000179
     30.04658      2.37830      1.02490         0.000398      0.000000     -0.000716
     32.05589      0.00000      3.14801         0.000187      0.000000     -0.001011
     34.06521      2.37830      1.02490         0.000082     -0.000000     -0.000628
     36.07452      0.00000      3.14801         0.000060      0.000000     -0.000468
     38.08384      2.37830      1.02490         0.000055      0.000000     -0.000314
     40.09315      0.00000      3.14801         0.000052      0.000000     -0.000012
     42.10247      2.37830      1.02490         0.000370      0.000000      0.000254
     44.11178      0.00000      3.14801         0.000211     -0.000000      0.000016
     46.12110      2.37830      1.02490        -0.000103      0.000000      0.000038
     48.13041      0.00000      3.14801        -0.000395     -0.000000      0.000040
     50.13973      2.37830      1.02490        -0.000584     -0.000000     -0.000087
     52.14904      0.00000      3.14801        -0.000554     -0.000000      0.000231
     54.15836      2.37830      1.02490        -0.000024      0.000000      0.000146
     56.16767      0.00000      3.14801         0.000078     -0.000000     -0.000265
     96.35397      0.00000      3.14801        -0.005352      0.000000     -0.005723
     60.18630      0.00000      3.14801        -0.000036     -0.000000     -0.000202
     62.19562      2.37830      1.02490        -0.000078     -0.000000     -0.000265
     64.20493      0.00000      3.14801         0.000024      0.000000      0.000146
     66.21425      2.37830      1.02490         0.000554     -0.000000      0.000231
     68.22356      0.00000      3.14801         0.000584     -0.000000     -0.000087
     70.23288      2.37830      1.02490         0.000395     -0.000000      0.000040
     72.24219      0.00000      3.14801         0.000103     -0.000000      0.000038
     76.26082      0.00000      3.14801        -0.000370      0.000000      0.000254
     98.36329      2.37830      1.02490         0.013005      0.000000      0.013956
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.007266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -807.85861856 eV

  energy  without entropy=     -807.85861856  energy(sigma->0) =     -807.85861856
 


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


    POTLOK:  cpu time      0.8885: real time      0.8936


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


 writing wavefunctions
     LOOP+:  cpu time   3719.5854: real time   3750.4972
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.704961;  400.000000 electrons
         Band energy:-0.412944E+04;  BLOECHL correction:    0.000000

 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):     3817.657
                            User time (sec):     3750.628
                          System time (sec):       67.030
                         Elapsed time (sec):     3851.265
  
                   Maximum memory used (kb):     1420416.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       537712
                          Major page faults:          106
                 Voluntary context switches:         2380
