 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  00:03:02
 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  0.000  0.151  0.015-  70 1.09  92 1.16
   2  0.000  0.581  0.015-  45 1.09 116 1.16
   3  0.500  0.491  0.515-  42 1.09  90 1.16
   4  0.500  0.814  0.515-  61 1.09  88 1.16
   5  0.000  0.796  0.015-  62 1.09  82 1.16
   6  0.000  0.330  0.015-  67 1.09 102 1.16
   7  0.500  0.348  0.515-  68 1.09 103 1.16
   8  0.500  0.563  0.515-  55 1.09 115 1.16
   9  0.000  0.545  0.015-  50 1.09 114 1.16
  10  0.000  0.724  0.015-  54 1.09  83 1.16
  11  0.500  0.312  0.515-  66 1.09 101 1.16
  12  0.000  0.366  0.015-  71 1.09 104 1.16
  13  0.500  0.742  0.515-  41 1.09  81 1.16
  14  0.500  0.527  0.515-  46 1.09 113 1.16
  15  0.000  0.401  0.015-  56 1.09 106 1.16
  16  0.500  0.419  0.515-  76 1.09 107 1.16
  17  0.000  0.509  0.015-  47 1.09 112 1.16
  18  0.500  0.778  0.515-  73 1.09  86 1.16
  19  0.000  0.760  0.015-  74 1.09  87 1.16
  20  0.000  0.437  0.015-  77 1.09 108 1.16
  21  0.500  0.455  0.515-  78 1.09 109 1.16
  22  0.500  0.384  0.515-  72 1.09 105 1.16
  23  0.000  0.294  0.015-  57 1.09 100 1.16
  24  0.000  0.473  0.015-  43 1.09 110 1.16
  25  0.500  0.240  0.515-  80 1.09  97 1.16
  26  0.500  0.204  0.515-  58 1.09  95 1.16
  27  0.500  0.706  0.515-  52 1.09  85 1.16
  28  0.000  0.652  0.015-  44 1.09 119 1.16
  29  0.500  0.599  0.515-  53 1.09 117 1.16
  30  0.500  0.670  0.515-  75 1.09  89 1.16
  31  0.500  0.849  0.515-  65 1.09 120 1.16
  32  0.000  0.831  0.015-  64 1.09 111 1.16
  33  0.000  0.222  0.015-  79 1.09  96 1.16
  34  0.000  0.186  0.015-  63 1.09  94 1.16
  35  0.000  0.688  0.015-  51 1.09  84 1.16
  36  0.500  0.169  0.515-  69 1.09  93 1.16
  37  0.500  0.634  0.515-  48 1.09  91 1.16
  38  0.000  0.616  0.015-  49 1.09 118 1.16
  39  0.000  0.258  0.015-  59 1.09  98 1.16
  40  0.500  0.276  0.515-  60 1.09  99 1.16
  41  0.500  0.742  0.772-  13 1.09
  42  0.500  0.491  0.772-   3 1.09
  43  0.000  0.473  0.272-  24 1.09
  44  0.000  0.652  0.272-  28 1.09
  45  0.000  0.581  0.272-   2 1.09
  46  0.500  0.527  0.772-  14 1.09
  47  0.000  0.509  0.272-  17 1.09
  48  0.500  0.634  0.772-  37 1.09
  49  0.000  0.616  0.272-  38 1.09
  50  0.000  0.545  0.272-   9 1.09
  51  0.000  0.688  0.272-  35 1.09
  52  0.500  0.706  0.772-  27 1.09
  53  0.500  0.599  0.772-  29 1.09
  54  0.000  0.724  0.272-  10 1.09
  55  0.500  0.563  0.772-   8 1.09
  56  0.000  0.401  0.272-  15 1.09
  57  0.000  0.294  0.272-  23 1.09
  58  0.500  0.204  0.772-  26 1.09
  59  0.000  0.258  0.272-  39 1.09
  60  0.500  0.276  0.772-  40 1.09
  61  0.500  0.814  0.772-   4 1.09
  62  0.000  0.796  0.272-   5 1.09
  63  0.000  0.186  0.272-  34 1.09
  64  0.000  0.831  0.272-  32 1.09
  65  0.500  0.849  0.772-  31 1.09
  66  0.500  0.312  0.772-  11 1.09
  67  0.000  0.330  0.272-   6 1.09
  68  0.500  0.348  0.772-   7 1.09
  69  0.500  0.169  0.772-  36 1.09
  70  0.000  0.151  0.272-   1 1.09
  71  0.000  0.366  0.272-  12 1.09
  72  0.500  0.384  0.772-  22 1.09
  73  0.500  0.778  0.772-  18 1.09
  74  0.000  0.760  0.272-  19 1.09
  75  0.500  0.670  0.772-  30 1.09
  76  0.500  0.419  0.772-  16 1.09
  77  0.000  0.437  0.272-  20 1.09
  78  0.500  0.455  0.772-  21 1.09
  79  0.000  0.222  0.272-  33 1.09
  80  0.500  0.240  0.772-  25 1.09
  81  0.500  0.742  0.241-  13 1.16
  82  0.000  0.796  0.741-   5 1.16
  83  0.000  0.724  0.741-  10 1.16
  84  0.000  0.688  0.741-  35 1.16
  85  0.500  0.706  0.241-  27 1.16
  86  0.500  0.778  0.241-  18 1.16
  87  0.000  0.760  0.741-  19 1.16
  88  0.500  0.814  0.241-   4 1.16
  89  0.500  0.670  0.241-  30 1.16
  90  0.500  0.491  0.241-   3 1.16
  91  0.500  0.634  0.241-  37 1.16
  92  0.000  0.151  0.741-   1 1.16
  93  0.500  0.169  0.241-  36 1.16
  94  0.000  0.186  0.741-  34 1.16
  95  0.500  0.204  0.241-  26 1.16
  96  0.000  0.222  0.741-  33 1.16
  97  0.500  0.240  0.241-  25 1.16
  98  0.000  0.258  0.741-  39 1.16
  99  0.500  0.276  0.241-  40 1.16
 100  0.000  0.294  0.741-  23 1.16
 101  0.500  0.312  0.241-  11 1.16
 102  0.000  0.330  0.741-   6 1.16
 103  0.500  0.348  0.241-   7 1.16
 104  0.000  0.366  0.741-  12 1.16
 105  0.500  0.384  0.241-  22 1.16
 106  0.000  0.401  0.741-  15 1.16
 107  0.500  0.419  0.241-  16 1.16
 108  0.000  0.437  0.741-  20 1.16
 109  0.500  0.455  0.241-  21 1.16
 110  0.000  0.473  0.741-  24 1.16
 111  0.000  0.831  0.741-  32 1.16
 112  0.000  0.509  0.741-  17 1.16
 113  0.500  0.527  0.241-  14 1.16
 114  0.000  0.545  0.741-   9 1.16
 115  0.500  0.563  0.241-   8 1.16
 116  0.000  0.581  0.741-   2 1.16
 117  0.500  0.599  0.241-  29 1.16
 118  0.000  0.616  0.741-  38 1.16
 119  0.000  0.652  0.741-  28 1.16
 120  0.500  0.849  0.241-  31 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.0566344663
 C/A-ratio  =    33.0345879661
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (   0.0000000000, 132.7537882890,   0.0000000000)


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

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


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


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


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

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


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


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


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


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

                                     Primitive cell                                     

  volume of cell :    2265.3106

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

  length of vectors
     4.018630062132.753788289  4.246223031     0.248841019  0.007532742  0.235503409

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

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.049768204  0.007532742  0.047100682

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.049768  0.000000  0.047101      4.000000
  0.099536  0.000000  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.049768  0.000000  0.094201      4.000000
  0.099536  0.000000  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    264
   number of dos      NEDOS =    301   number of ions     NIONS =    120
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12464
   dimension x,y,z NGX =    40 NGY = 1344 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF= 2688 NGZF=   84
   support grid    NGXF=    80 NGYF= 2688 NGZF=   84
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.83, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.66, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83324.73 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -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.               =      18.88       127.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.918443  1.735606 11.477027  0.843538
  Thomas-Fermi vector in A             =   2.043525
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
     4.018630062132.753788289  4.246223031     0.248841019  0.007532742  0.235503409


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.04976820  0.00000000  0.04710068       0.160
   0.09953641  0.00000000  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.04976820  0.00000000  0.09420136       0.160
   0.09953641  0.00000000  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.15065483  0.01453229
   0.00000000  0.58061812  0.01453229
   0.50000000  0.49104243  0.51453229
   0.50000000  0.81351489  0.51453229
   0.00000000  0.79559976  0.01453229
   0.00000000  0.32980620  0.01453229
   0.50000000  0.34772134  0.51453229
   0.50000000  0.56270298  0.51453229
   0.00000000  0.54478784  0.01453229
   0.00000000  0.72393921  0.01453229
   0.50000000  0.31189106  0.51453229
   0.00000000  0.36563647  0.01453229
   0.50000000  0.74185435  0.51453229
   0.50000000  0.52687271  0.51453229
   0.00000000  0.40146675  0.01453229
   0.50000000  0.41938188  0.51453229
   0.00000000  0.50895757  0.01453229
   0.50000000  0.77768462  0.51453229
   0.00000000  0.75976948  0.01453229
   0.00000000  0.43729702  0.01453229
   0.50000000  0.45521216  0.51453229
   0.50000000  0.38355161  0.51453229
   0.00000000  0.29397593  0.01453229
   0.00000000  0.47312729  0.01453229
   0.50000000  0.24023052  0.51453229
   0.50000000  0.20440024  0.51453229
   0.50000000  0.70602407  0.51453229
   0.00000000  0.65227866  0.01453229
   0.50000000  0.59853325  0.51453229
   0.50000000  0.67019380  0.51453229
   0.50000000  0.84934517  0.51453229
   0.00000000  0.83143003  0.01453229
   0.00000000  0.22231538  0.01453229
   0.00000000  0.18648511  0.01453229
   0.00000000  0.68810894  0.01453229
   0.50000000  0.16856997  0.51453229
   0.50000000  0.63436353  0.51453229
   0.00000000  0.61644839  0.01453229
   0.00000000  0.25814565  0.01453229
   0.50000000  0.27606079  0.51453229
   0.50000000  0.74185435  0.77180113
   0.50000000  0.49104243  0.77180113
   0.00000000  0.47312729  0.27180113
   0.00000000  0.65227866  0.27180113
   0.00000000  0.58061812  0.27180113
   0.50000000  0.52687271  0.77180113
   0.00000000  0.50895757  0.27180113
   0.50000000  0.63436353  0.77180113
   0.00000000  0.61644839  0.27180113
   0.00000000  0.54478784  0.27180113
   0.00000000  0.68810894  0.27180113
   0.50000000  0.70602407  0.77180113
   0.50000000  0.59853325  0.77180113
   0.00000000  0.72393921  0.27180113
   0.50000000  0.56270298  0.77180113
   0.00000000  0.40146675  0.27180113
   0.00000000  0.29397593  0.27180113
   0.50000000  0.20440024  0.77180113
   0.00000000  0.25814565  0.27180113
   0.50000000  0.27606079  0.77180113
   0.50000000  0.81351489  0.77180113
   0.00000000  0.79559976  0.27180113
   0.00000000  0.18648511  0.27180113
   0.00000000  0.83143003  0.27180113
   0.50000000  0.84934517  0.77180113
   0.50000000  0.31189106  0.77180113
   0.00000000  0.32980620  0.27180113
   0.50000000  0.34772134  0.77180113
   0.50000000  0.16856997  0.77180113
   0.00000000  0.15065483  0.27180113
   0.00000000  0.36563647  0.27180113
   0.50000000  0.38355161  0.77180113
   0.50000000  0.77768462  0.77180113
   0.00000000  0.75976948  0.27180113
   0.50000000  0.67019380  0.77180113
   0.50000000  0.41938188  0.77180113
   0.00000000  0.43729702  0.27180113
   0.50000000  0.45521216  0.77180113
   0.00000000  0.22231538  0.27180113
   0.50000000  0.24023052  0.77180113
   0.50000000  0.74185435  0.24136653
   0.00000000  0.79559976  0.74136653
   0.00000000  0.72393921  0.74136653
   0.00000000  0.68810894  0.74136653
   0.50000000  0.70602407  0.24136653
   0.50000000  0.77768462  0.24136653
   0.00000000  0.75976948  0.74136653
   0.50000000  0.81351489  0.24136653
   0.50000000  0.67019380  0.24136653
   0.50000000  0.49104243  0.24136653
   0.50000000  0.63436353  0.24136653
   0.00000000  0.15065483  0.74136653
   0.50000000  0.16856997  0.24136653
   0.00000000  0.18648511  0.74136653
   0.50000000  0.20440024  0.24136653
   0.00000000  0.22231538  0.74136653
   0.50000000  0.24023052  0.24136653
   0.00000000  0.25814565  0.74136653
   0.50000000  0.27606079  0.24136653
   0.00000000  0.29397593  0.74136653
   0.50000000  0.31189106  0.24136653
   0.00000000  0.32980620  0.74136653
   0.50000000  0.34772134  0.24136653
   0.00000000  0.36563647  0.74136653
   0.50000000  0.38355161  0.24136653
   0.00000000  0.40146675  0.74136653
   0.50000000  0.41938188  0.24136653
   0.00000000  0.43729702  0.74136653
   0.50000000  0.45521216  0.24136653
   0.00000000  0.47312729  0.74136653
   0.00000000  0.83143003  0.74136653
   0.00000000  0.50895757  0.74136653
   0.50000000  0.52687271  0.24136653
   0.00000000  0.54478784  0.74136653
   0.50000000  0.56270298  0.24136653
   0.00000000  0.58061812  0.74136653
   0.50000000  0.59853325  0.24136653
   0.00000000  0.61644839  0.74136653
   0.00000000  0.65227866  0.74136653
   0.50000000  0.84934517  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 20.00000000  0.06170734
   0.00000000 77.07925433  0.06170734
   2.00931503 65.18774301  2.18481886
   2.00931503107.99718376  2.18481886
   0.00000000105.61888150  0.06170734
   0.00000000 43.78302264  0.06170734
   2.00931503 46.16132490  2.18481886
   2.00931503 74.70095207  2.18481886
   0.00000000 72.32264980  0.06170734
   0.00000000 96.10567244  0.06170734
   2.00931503 41.40472037  2.18481886
   0.00000000 48.53962717  0.06170734
   2.00931503 98.48397471  2.18481886
   2.00931503 69.94434754  2.18481886
   0.00000000 53.29623169  0.06170734
   2.00931503 55.67453396  2.18481886
   0.00000000 67.56604528  0.06170734
   2.00931503103.24057923  2.18481886
   0.00000000100.86227697  0.06170734
   0.00000000 58.05283622  0.06170734
   2.00931503 60.43113848  2.18481886
   2.00931503 50.91792943  2.18481886
   0.00000000 39.02641811  0.06170734
   0.00000000 62.80944075  0.06170734
   2.00931503 31.89151132  2.18481886
   2.00931503 27.13490679  2.18481886
   2.00931503 93.72737018  2.18481886
   0.00000000 86.59246339  0.06170734
   2.00931503 79.45755660  2.18481886
   2.00931503 88.97076565  2.18481886
   2.00931503112.75378829  2.18481886
   0.00000000110.37548603  0.06170734
   0.00000000 29.51320906  0.06170734
   0.00000000 24.75660453  0.06170734
   0.00000000 91.34906791  0.06170734
   2.00931503 22.37830226  2.18481886
   2.00931503 84.21416112  2.18481886
   0.00000000 81.83585886  0.06170734
   0.00000000 34.26981358  0.06170734
   2.00931503 36.64811585  2.18481886
   2.00931503 98.48397471  3.27723975
   2.00931503 65.18774301  3.27723975
   0.00000000 62.80944075  1.15412824
   0.00000000 86.59246339  1.15412824
   0.00000000 77.07925433  1.15412824
   2.00931503 69.94434754  3.27723975
   0.00000000 67.56604528  1.15412824
   2.00931503 84.21416112  3.27723975
   0.00000000 81.83585886  1.15412824
   0.00000000 72.32264980  1.15412824
   0.00000000 91.34906791  1.15412824
   2.00931503 93.72737018  3.27723975
   2.00931503 79.45755660  3.27723975
   0.00000000 96.10567244  1.15412824
   2.00931503 74.70095207  3.27723975
   0.00000000 53.29623169  1.15412824
   0.00000000 39.02641811  1.15412824
   2.00931503 27.13490679  3.27723975
   0.00000000 34.26981358  1.15412824
   2.00931503 36.64811585  3.27723975
   2.00931503107.99718376  3.27723975
   0.00000000105.61888150  1.15412824
   0.00000000 24.75660453  1.15412824
   0.00000000110.37548603  1.15412824
   2.00931503112.75378829  3.27723975
   2.00931503 41.40472037  3.27723975
   0.00000000 43.78302264  1.15412824
   2.00931503 46.16132490  3.27723975
   2.00931503 22.37830226  3.27723975
   0.00000000 20.00000000  1.15412824
   0.00000000 48.53962717  1.15412824
   2.00931503 50.91792943  3.27723975
   2.00931503103.24057923  3.27723975
   0.00000000100.86227697  1.15412824
   2.00931503 88.97076565  3.27723975
   2.00931503 55.67453396  3.27723975
   0.00000000 58.05283622  1.15412824
   2.00931503 60.43113848  3.27723975
   0.00000000 29.51320906  1.15412824
   2.00931503 31.89151132  3.27723975
   2.00931503 98.48397471  1.02489612
   0.00000000105.61888150  3.14800763
   0.00000000 96.10567244  3.14800763
   0.00000000 91.34906791  3.14800763
   2.00931503 93.72737018  1.02489612
   2.00931503103.24057923  1.02489612
   0.00000000100.86227697  3.14800763
   2.00931503107.99718376  1.02489612
   2.00931503 88.97076565  1.02489612
   2.00931503 65.18774301  1.02489612
   2.00931503 84.21416112  1.02489612
   0.00000000 20.00000000  3.14800763
   2.00931503 22.37830226  1.02489612
   0.00000000 24.75660453  3.14800763
   2.00931503 27.13490679  1.02489612
   0.00000000 29.51320906  3.14800763
   2.00931503 31.89151132  1.02489612
   0.00000000 34.26981358  3.14800763
   2.00931503 36.64811585  1.02489612
   0.00000000 39.02641811  3.14800763
   2.00931503 41.40472037  1.02489612
   0.00000000 43.78302264  3.14800763
   2.00931503 46.16132490  1.02489612
   0.00000000 48.53962717  3.14800763
   2.00931503 50.91792943  1.02489612
   0.00000000 53.29623169  3.14800763
   2.00931503 55.67453396  1.02489612
   0.00000000 58.05283622  3.14800763
   2.00931503 60.43113848  1.02489612
   0.00000000 62.80944075  3.14800763
   0.00000000110.37548603  3.14800763
   0.00000000 67.56604528  3.14800763
   2.00931503 69.94434754  1.02489612
   0.00000000 72.32264980  3.14800763
   2.00931503 74.70095207  1.02489612
   0.00000000 77.07925433  3.14800763
   2.00931503 79.45755660  1.02489612
   0.00000000 81.83585886  3.14800763
   0.00000000 86.59246339  3.14800763
   2.00931503112.75378829  1.02489612
 


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


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

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

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


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

   base      :      30000. kBytes
   nonl-proj :     126935. kBytes
   fftplans  :      55773. kBytes
   grid      :      96337. kBytes
   one-center:         92. kBytes
   wavefun   :     332716. kBytes
 
     INWAV:  cpu time     15.8539: real time     15.9980
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY =649   NGZ = 21
  (NGX  = 80   NGY  =***   NGZ  = 84)
  gives a total of 258951 points

 initial charge density was supplied:
 number of electron     400.0000007 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          862 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0062: real time      0.0062


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




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


    POTLOK:  cpu time      0.8584: real time      0.8634
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time    228.7728: real time    230.6814
 BZINTS: Fermi energy:   -5.507530;  400.000000 electrons
         Band energy:-0.405760E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      5.1991: real time      5.2369
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time    234.8841: real time    236.8359

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) :-0.7997365E+03  (-0.9743017E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490419 magnetization 

 Broyden mixing:
  rms(total) = 0.27020E-02    rms(broyden)= 0.27020E-02
  rms(prec ) = 0.27169E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.02216519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92074062
  PAW double counting   =     36130.52220995   -36213.93099204
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4057.59670599
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73652993 eV

  energy without entropy =     -799.73652993  energy(sigma->0) =     -799.73652993


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




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


    POTLOK:  cpu time      0.8483: real time      0.8531
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    223.0020: real time    224.8405
 BZINTS: Fermi energy:   -5.509623;  400.000000 electrons
         Band energy:-0.405751E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      5.0440: real time      5.0832
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time    228.9469: real time    230.8296

 eigenvalue-minimisations  :  5656
 total energy-change (2. order) : 0.1606955E-04  (-0.6985560E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490288 magnetization 

 Broyden mixing:
  rms(total) = 0.16789E-02    rms(broyden)= 0.16789E-02
  rms(prec ) = 0.16966E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4794
  1.4794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.11165704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92113650
  PAW double counting   =     36130.70058005   -36214.10937873
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4057.50757735
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73651386 eV

  energy without entropy =     -799.73651386  energy(sigma->0) =     -799.73651386


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




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


    POTLOK:  cpu time      0.8455: real time      0.8501
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    226.2366: real time    228.1832
 BZINTS: Fermi energy:   -5.511351;  400.000000 electrons
         Band energy:-0.405739E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      5.0307: real time      5.0742
    MIXING:  cpu time      0.0314: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time    232.1617: real time    234.1568

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) : 0.8386851E-05  (-0.2322196E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490463 magnetization 

 Broyden mixing:
  rms(total) = 0.54409E-03    rms(broyden)= 0.54408E-03
  rms(prec ) = 0.58047E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3666
  1.2693  1.4640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.23126419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92124169
  PAW double counting   =     36130.88276909   -36214.29156450
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4057.38807027
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73650548 eV

  energy without entropy =     -799.73650548  energy(sigma->0) =     -799.73650548


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




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


    POTLOK:  cpu time      0.8413: real time      0.8469
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    232.3355: real time    234.3783
 BZINTS: Fermi energy:   -5.513073;  400.000000 electrons
         Band energy:-0.405729E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      5.0778: real time      5.1146
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time    238.3044: real time    240.3899

 eigenvalue-minimisations  :  5896
 total energy-change (2. order) :-0.2276443E-05  (-0.1095023E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490225 magnetization 

 Broyden mixing:
  rms(total) = 0.37222E-03    rms(broyden)= 0.37221E-03
  rms(prec ) = 0.41918E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1680
  1.2312  1.1365  1.1365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.32461808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92130944
  PAW double counting   =     36130.98209989   -36214.39090623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4057.29477547
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73650775 eV

  energy without entropy =     -799.73650775  energy(sigma->0) =     -799.73650775


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




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


    POTLOK:  cpu time      0.8386: real time      0.8433
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    167.1140: real time    168.6170
 BZINTS: Fermi energy:   -5.514765;  400.000000 electrons
         Band energy:-0.405724E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      5.0233: real time      5.0689
    MIXING:  cpu time      0.0333: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time    173.0268: real time    174.5804

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) :-0.1193497E-05  (-0.1564562E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490276 magnetization 

 Broyden mixing:
  rms(total) = 0.25302E-03    rms(broyden)= 0.25302E-03
  rms(prec ) = 0.31637E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2415
  1.5395  0.8636  1.2815  1.2815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.37956996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92128685
  PAW double counting   =     36130.97486735   -36214.38365015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4057.23982575
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73650895 eV

  energy without entropy =     -799.73650895  energy(sigma->0) =     -799.73650895


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




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


    POTLOK:  cpu time      0.8391: real time      0.8451
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    162.3251: real time    163.6424
 BZINTS: Fermi energy:   -5.516293;  400.000000 electrons
         Band energy:-0.405715E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      5.0618: real time      5.0964
    MIXING:  cpu time      0.0336: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time    168.2768: real time    169.6350

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.1683751E-05  (-0.1563491E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490291 magnetization 

 Broyden mixing:
  rms(total) = 0.19218E-03    rms(broyden)= 0.19218E-03
  rms(prec ) = 0.26657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4145
  2.2256  1.8852  1.0339  1.0339  0.8938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.47319525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92128912
  PAW double counting   =     36130.99169168   -36214.40046192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4057.14621696
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73651063 eV

  energy without entropy =     -799.73651063  energy(sigma->0) =     -799.73651063


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




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


    POTLOK:  cpu time      0.8447: real time      0.8491
    SETDIJ:  cpu time      0.0093: real time      0.0096
     EDDAV:  cpu time    171.4249: real time    172.8895
 BZINTS: Fermi energy:   -5.517485;  400.000000 electrons
         Band energy:-0.405696E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      5.0365: real time      5.0703
    MIXING:  cpu time      0.0341: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time    177.3581: real time    178.8618

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.3106172E-05  (-0.3364473E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490290 magnetization 

 Broyden mixing:
  rms(total) = 0.15846E-03    rms(broyden)= 0.15846E-03
  rms(prec ) = 0.23651E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4670
  2.3252  2.3252  1.1902  1.1902  0.8855  0.8855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.66007654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92132020
  PAW double counting   =     36131.00840324   -36214.41716066
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4056.95938269
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73651374 eV

  energy without entropy =     -799.73651374  energy(sigma->0) =     -799.73651374


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




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


    POTLOK:  cpu time      0.8408: real time      0.8452
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    177.4101: real time    178.8784
 BZINTS: Fermi energy:   -5.518509;  400.000000 electrons
         Band energy:-0.405675E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      5.0634: real time      5.0955
    MIXING:  cpu time      0.0339: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time    183.3657: real time    184.8708

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.3010995E-05  (-0.1076842E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490281 magnetization 

 Broyden mixing:
  rms(total) = 0.14161E-03    rms(broyden)= 0.14161E-03
  rms(prec ) = 0.21816E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5421
  2.6990  2.6990  1.4123  1.4123  0.8755  0.8755  0.8213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761048.87388384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92138486
  PAW double counting   =     36131.00804429   -36214.41680389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4056.74564088
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73651675 eV

  energy without entropy =     -799.73651675  energy(sigma->0) =     -799.73651675


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




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


    POTLOK:  cpu time      0.8421: real time      0.8467
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    172.5019: real time    173.9431
 BZINTS: Fermi energy:   -5.518788;  400.000000 electrons
         Band energy:-0.405630E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      5.0307: real time      5.0695
    MIXING:  cpu time      0.0354: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time    178.4276: real time    179.9125

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) :-0.5554459E-05  (-0.4063776E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490269 magnetization 

 Broyden mixing:
  rms(total) = 0.14093E-03    rms(broyden)= 0.14092E-03
  rms(prec ) = 0.20580E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9272
  6.0722  2.5087  1.7159  1.2135  1.2135  0.9504  0.9504  0.7926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761049.32455194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92152897
  PAW double counting   =     36131.00615360   -36214.41492231
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4056.29511332
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73652230 eV

  energy without entropy =     -799.73652230  energy(sigma->0) =     -799.73652230


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




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


    POTLOK:  cpu time      0.8445: real time      0.8500
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time    205.6813: real time    207.4529
 BZINTS: Fermi energy:   -5.497514;  400.000000 electrons
         Band energy:-0.405588E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      5.0552: real time      5.0887
    MIXING:  cpu time      0.0339: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time    211.6322: real time    213.4436

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) :-0.5231850E-05  (-0.6407122E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490255 magnetization 

 Broyden mixing:
  rms(total) = 0.15064E-03    rms(broyden)= 0.15064E-03
  rms(prec ) = 0.20409E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7562
  5.9612  2.3473  1.8448  1.3103  1.3103  0.9787  0.9787  0.8394  0.2354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761049.73850630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92163038
  PAW double counting   =     36131.01197087   -36214.42073804
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4055.88126715
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73652753 eV

  energy without entropy =     -799.73652753  energy(sigma->0) =     -799.73652753


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




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


    POTLOK:  cpu time      0.8450: real time      0.8497
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time    209.3728: real time    211.1389
 BZINTS: Fermi energy:   -5.498524;  400.000000 electrons
         Band energy:-0.405581E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      5.0428: real time      5.0764
    MIXING:  cpu time      0.0399: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time    215.3171: real time    217.1219

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) :-0.1612440E-05  (-0.6415748E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490248 magnetization 

 Broyden mixing:
  rms(total) = 0.29944E-03    rms(broyden)= 0.29943E-03
  rms(prec ) = 0.32913E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6229
  6.1998  2.3284  1.8231  1.3152  1.3152  0.9812  0.9812  0.8715  0.3039  0.1094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761049.80870962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92161125
  PAW double counting   =     36131.01237026   -36214.42113127
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4055.81105247
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73652915 eV

  energy without entropy =     -799.73652915  energy(sigma->0) =     -799.73652915


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




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


    POTLOK:  cpu time      0.8499: real time      0.8548
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    155.6649: real time    156.9655
 BZINTS: Fermi energy:   -5.499577;  400.000000 electrons
         Band energy:-0.405579E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time    156.5324: real time    157.8379

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.3563837E-06  (-0.1327371E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8490248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       314.46137511
  Ewald energy   TEWEN  =    745680.30838028
  -Hartree energ DENC   =   -761049.83472757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.92161448
  PAW double counting   =     36131.01361629   -36214.42237689
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4055.78503850
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.73652950 eV

  energy without entropy =     -799.73652950  energy(sigma->0) =     -799.73652950


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




 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 -57.4014       2 -57.4198       3 -57.4208       4 -57.4205       5 -57.4213
       6 -57.4212       7 -57.4218       8 -57.4192       9 -57.4191      10 -57.4213
      11 -57.4212      12 -57.4228      13 -57.4217      14 -57.4197      15 -57.4211
      16 -57.4198      17 -57.4208      18 -57.4223      19 -57.4225      20 -57.4192
      21 -57.4191      22 -57.4225      23 -57.4213      24 -57.4197      25 -57.4225
      26 -57.4213      27 -57.4213      28 -57.4218      29 -57.4211      30 -57.4212
      31 -57.4014      32 -57.4202      33 -57.4223      34 -57.4205      35 -57.4212
      36 -57.4202      37 -57.4228      38 -57.4225      39 -57.4217      40 -57.4213
      41 -41.0929      42 -41.0918      43 -41.0909      44 -41.0932      45 -41.0913
      46 -41.0909      47 -41.0918      48 -41.0939      49 -41.0936      50 -41.0905
      51 -41.0929      52 -41.0929      53 -41.0923      54 -41.0927      55 -41.0907
      56 -41.0923      57 -41.0929      58 -41.0925      59 -41.0929      60 -41.0927
      61 -41.0920      62 -41.0925      63 -41.0920      64 -41.0903      65 -41.1329
      66 -41.0929      67 -41.0928      68 -41.0932      69 -41.0903      70 -41.1329
      71 -41.0939      72 -41.0936      73 -41.0934      74 -41.0935      75 -41.0928
      76 -41.0913      77 -41.0907      78 -41.0905      79 -41.0934      80 -41.0935
      81 -71.0120      82 -71.0116      83 -71.0116      84 -71.0115      85 -71.0115
      86 -71.0126      87 -71.0127      88 -71.0108      89 -71.0115      90 -71.0110
      91 -71.0130      92 -71.0207      93 -71.0103      94 -71.0108      95 -71.0116
      96 -71.0126      97 -71.0127      98 -71.0120      99 -71.0116     100 -71.0115
     101 -71.0115     102 -71.0115     103 -71.0121     104 -71.0130     105 -71.0128
     106 -71.0114     107 -71.0101     108 -71.0095     109 -71.0094     110 -71.0101
     111 -71.0103     112 -71.0110     113 -71.0101     114 -71.0094     115 -71.0095
     116 -71.0101     117 -71.0114     118 -71.0128     119 -71.0121     120 -71.0207
 
 
 
 E-fermi :  -5.4996     XC(G=0):  -5.3797     alpha+bet : -3.7915

 Fermi energy:        -5.4995774050

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.3270      2.00000
      2     -20.3263      2.00000
      3     -20.3236      2.00000
      4     -20.3211      2.00000
      5     -20.3175      2.00000
      6     -20.3126      2.00000
      7     -20.3079      2.00000
      8     -20.3020      2.00000
      9     -20.2955      2.00000
     10     -20.2886      2.00000
     11     -20.2811      2.00000
     12     -20.2729      2.00000
     13     -20.2644      2.00000
     14     -20.2554      2.00000
     15     -20.2461      2.00000
     16     -20.2365      2.00000
     17     -20.2267      2.00000
     18     -20.2168      2.00000
     19     -20.2067      2.00000
     20     -20.1967      2.00000
     21     -20.1866      2.00000
     22     -20.1767      2.00000
     23     -20.1669      2.00000
     24     -20.1573      2.00000
     25     -20.1479      2.00000
     26     -20.1389      2.00000
     27     -20.1303      2.00000
     28     -20.1221      2.00000
     29     -20.1143      2.00000
     30     -20.1071      2.00000
     31     -20.1003      2.00000
     32     -20.0940      2.00000
     33     -20.0884      2.00000
     34     -20.0835      2.00000
     35     -20.0788      2.00000
     36     -20.0757      2.00000
     37     -20.0725      2.00000
     38     -20.0701      2.00000
     39     -20.0688      2.00000
     40     -20.0669      2.00000
     41     -11.3398      2.00000
     42     -11.3398      2.00000
     43     -11.3361      2.00000
     44     -11.3361      2.00000
     45     -11.3358      2.00000
     46     -11.3358      2.00000
     47     -11.3355      2.00000
     48     -11.3355      2.00000
     49     -11.3350      2.00000
     50     -11.3350      2.00000
     51     -11.3342      2.00000
     52     -11.3338      2.00000
     53     -11.3337      2.00000
     54     -11.3334      2.00000
     55     -11.3326      2.00000
     56     -11.3317      2.00000
     57     -11.3304      2.00000
     58     -11.3289      2.00000
     59     -11.3271      2.00000
     60     -11.3251      2.00000
     61     -11.3229      2.00000
     62     -11.3205      2.00000
     63     -11.3179      2.00000
     64     -11.3151      2.00000
     65     -11.3122      2.00000
     66     -11.3093      2.00000
     67     -11.3063      2.00000
     68     -11.3033      2.00000
     69     -11.3003      2.00000
     70     -11.2975      2.00000
     71     -11.2946      2.00000
     72     -11.2919      2.00000
     73     -11.2895      2.00000
     74     -11.2873      2.00000
     75     -11.2851      2.00000
     76     -11.2839      2.00000
     77     -11.2821      2.00000
     78     -11.2812      2.00000
     79     -11.2805      2.00000
     80     -11.2790      2.00000
     81      -7.4716      2.00000
     82      -7.4715      2.00000
     83      -7.4688      2.00000
     84      -7.4688      2.00000
     85      -7.4627      2.00000
     86      -7.4626      2.00000
     87      -7.4554      2.00000
     88      -7.4551      2.00000
     89      -7.4460      2.00000
     90      -7.4457      2.00000
     91      -7.4344      2.00000
     92      -7.4341      2.00000
     93      -7.4223      2.00000
     94      -7.4219      2.00000
     95      -7.4092      2.00000
     96      -7.4085      2.00000
     97      -7.3965      2.00000
     98      -7.3945      2.00000
     99      -7.3850      2.00000
    100      -7.3819      2.00000
    101      -7.3744      2.00000
    102      -7.3743      2.00000
    103      -7.3602      2.00000
    104      -7.3436      2.00000
    105      -7.3259      2.00000
    106      -7.3075      2.00000
    107      -7.2888      2.00000
    108      -7.2700      2.00000
    109      -7.2514      2.00000
    110      -7.2334      2.00000
    111      -7.2159      2.00000
    112      -7.1992      2.00000
    113      -7.1838      2.00000
    114      -7.1697      2.00000
    115      -7.1567      2.00000
    116      -7.1462      2.00000
    117      -7.1369      2.00000
    118      -7.1295      2.00000
    119      -7.1247      2.00000
    120      -7.1208      2.00000
    121      -6.8151      2.00000
    122      -6.8049      2.00000
    123      -6.7869      2.00000
    124      -6.7637      2.00000
    125      -6.7355      2.00000
    126      -6.7025      2.00000
    127      -6.6668      2.00000
    128      -6.6279      2.00000
    129      -6.5868      2.00000
    130      -6.5439      2.00000
    131      -6.4996      2.00000
    132      -6.4541      2.00000
    133      -6.4080      2.00000
    134      -6.3903      2.00000
    135      -6.3876      2.00000
    136      -6.3815      2.00000
    137      -6.3740      2.00000
    138      -6.3643      2.00000
    139      -6.3613      2.00000
    140      -6.3519      2.00000
    141      -6.3383      2.00000
    142      -6.3222      2.00000
    143      -6.3143      2.00000
    144      -6.3045      2.00000
    145      -6.2850      2.00000
    146      -6.2673      2.00000
    147      -6.2639      2.00000
    148      -6.2411      2.00000
    149      -6.2205      2.00000
    150      -6.2169      2.00000
    151      -6.1914      2.00000
    152      -6.1740      2.00000
    153      -6.1647      2.00000
    154      -6.1370      2.00000
    155      -6.1280      2.00000
    156      -6.1085      2.00000
    157      -6.0828      2.00000
    158      -6.0792      2.00000
    159      -6.0495      2.00000
    160      -6.0383      2.00000
    161      -6.0193      2.00000
    162      -5.9949      2.00000
    163      -5.9890      2.00000
    164      -5.9587      2.00000
    165      -5.9525      2.00000
    166      -5.9285      2.00000
    167      -5.9115      2.00000
    168      -5.8987      2.00000
    169      -5.8719      2.00000
    170      -5.8695      2.00000
    171      -5.8409      2.00000
    172      -5.8338      2.00000
    173      -5.8133      2.00000
    174      -5.7975      2.00000
    175      -5.7867      2.00000
    176      -5.7629      2.00000
    177      -5.7613      2.00000
    178      -5.7375      2.00000
    179      -5.7303      2.00000
    180      -5.7150      2.00000
    181      -5.6999      2.00000
    182      -5.6942      2.00000
    183      -5.6753      2.00000
    184      -5.6715      2.00000
    185      -5.6584      2.00000
    186      -5.6454      2.00000
    187      -5.6431      2.00000
    188      -5.6308      2.00000
    189      -5.6218      2.00000
    190      -5.6201      2.00000
    191      -5.6117      2.00000
    192      -5.6062      2.00000
    193      -5.6018      2.00000
    194      -5.6007      2.00000
    195      -5.5819      2.00000
    196      -5.5667      2.00000
    197      -5.5534      2.00000
    198      -5.5431      2.00000
    199      -5.5363      2.00000
    200      -5.5311      2.00000
    201       1.7733      0.00000
    202       1.7773      0.00000
    203       1.7856      0.00000
    204       1.7962      0.00000
    205       1.8102      0.00000
    206       1.8279      0.00000
    207       1.8480      0.00000
    208       1.8718      0.00000
    209       1.8988      0.00000
    210       1.9289      0.00000
    211       1.9623      0.00000
    212       1.9990      0.00000
    213       2.0388      0.00000
    214       2.0818      0.00000
    215       2.1277      0.00000
    216       2.1765      0.00000
    217       2.2279      0.00000
    218       2.2750      0.00000
    219       2.2785      0.00000
    220       2.2819      0.00000
    221       2.2858      0.00000
    222       2.2951      0.00000
    223       2.3070      0.00000
    224       2.3223      0.00000
    225       2.3382      0.00000
    226       2.3392      0.00000
    227       2.3590      0.00000
    228       2.3811      0.00000
    229       2.3963      0.00000
    230       2.4053      0.00000
    231       2.4318      0.00000
    232       2.4560      0.00000
    233       2.4605      0.00000
    234       2.4911      0.00000
    235       2.5167      0.00000
    236       2.5235      0.00000
    237       2.5575      0.00000
    238       2.5772      0.00000
    239       2.5930      0.00000
    240       2.6299      0.00000
    241       2.6359      0.00000
    242       2.6678      0.00000
    243       2.6897      0.00000
    244       2.7068      0.00000
    245       2.7352      0.00000
    246       2.7464      0.00000
    247       2.7774      0.00000
    248       2.7866      0.00000
    249       2.8228      0.00000
    250       2.8270      0.00000
    251       2.8545      0.00000
    252       2.8675      0.00000
    253       2.8792      0.00000
    254       2.9077      0.00000
    255       2.9394      0.00000
    256       2.9476      0.00000
    257       2.9867      0.00000
    258       2.9988      0.00000
    259       3.0250      0.00000
    260       3.0617      0.00000
    261       3.0622      0.00000
    262       3.0657      0.00000
    263       3.0997      0.00000
    264       3.1340      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.2936      2.00000
      2     -20.2931      2.00000
      3     -20.2907      2.00000
      4     -20.2887      2.00000
      5     -20.2858      2.00000
      6     -20.2816      2.00000
      7     -20.2777      2.00000
      8     -20.2728      2.00000
      9     -20.2675      2.00000
     10     -20.2617      2.00000
     11     -20.2555      2.00000
     12     -20.2488      2.00000
     13     -20.2418      2.00000
     14     -20.2344      2.00000
     15     -20.2267      2.00000
     16     -20.2189      2.00000
     17     -20.2109      2.00000
     18     -20.2028      2.00000
     19     -20.1946      2.00000
     20     -20.1864      2.00000
     21     -20.1782      2.00000
     22     -20.1701      2.00000
     23     -20.1622      2.00000
     24     -20.1545      2.00000
     25     -20.1470      2.00000
     26     -20.1397      2.00000
     27     -20.1328      2.00000
     28     -20.1262      2.00000
     29     -20.1200      2.00000
     30     -20.1143      2.00000
     31     -20.1089      2.00000
     32     -20.1039      2.00000
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 k-point     3 :       0.4000    0.0000    0.0000
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      2     -20.2143      2.00000
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     11     -20.1975      2.00000
     12     -20.1945      2.00000
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     27     -20.1490      2.00000
     28     -20.1467      2.00000
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     31     -20.1409      2.00000
     32     -20.1392      2.00000
     33     -20.1379      2.00000
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     50     -11.2719      2.00000
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 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
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      2     -20.2846      2.00000
      3     -20.2822      2.00000
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     11     -20.2466      2.00000
     12     -20.2397      2.00000
     13     -20.2326      2.00000
     14     -20.2252      2.00000
     15     -20.2175      2.00000
     16     -20.2095      2.00000
     17     -20.2015      2.00000
     18     -20.1932      2.00000
     19     -20.1850      2.00000
     20     -20.1767      2.00000
     21     -20.1685      2.00000
     22     -20.1604      2.00000
     23     -20.1525      2.00000
     24     -20.1447      2.00000
     25     -20.1371      2.00000
     26     -20.1299      2.00000
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     28     -20.1164      2.00000
     29     -20.1101      2.00000
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     31     -20.0991      2.00000
     32     -20.0941      2.00000
     33     -20.0897      2.00000
     34     -20.0859      2.00000
     35     -20.0821      2.00000
     36     -20.0798      2.00000
     37     -20.0773      2.00000
     38     -20.0755      2.00000
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     40     -20.0729      2.00000
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     48     -11.5886      2.00000
     49     -11.5882      2.00000
     50     -11.5881      2.00000
     51     -11.5871      2.00000
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     53     -11.5857      2.00000
     54     -11.5851      2.00000
     55     -11.5846      2.00000
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     60     -11.5812      2.00000
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     81      -7.0441      2.00000
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     87      -7.0275      2.00000
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     89      -7.0177      2.00000
     90      -7.0177      2.00000
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 k-point     6 :       0.4000    0.0000    0.2000
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 k-point     8 :       0.2000    0.0000    0.4000
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    212       1.4439      0.00000
    213       1.4487      0.00000
    214       1.4576      0.00000
    215       1.4641      0.00000
    216       1.4710      0.00000
    217       1.4829      0.00000
    218       1.4845      0.00000
    219       1.4981      0.00000
    220       1.5034      0.00000
    221       1.5116      0.00000
    222       1.5206      0.00000
    223       1.5288      0.00000
    224       1.5319      0.00000
    225       1.5410      0.00000
    226       1.5462      0.00000
    227       1.5516      0.00000
    228       1.5517      0.00000
    229       1.5546      0.00000
    230       1.5566      0.00000
    231       1.5680      0.00000
    232       1.5793      0.00000
    233       1.5948      0.00000
    234       1.6176      0.00000
    235       1.6402      0.00000
    236       1.6414      0.00000
    237       1.6415      0.00000
    238       1.6421      0.00000
    239       1.6423      0.00000
    240       1.6442      0.00000
    241       1.6463      0.00000
    242       1.6490      0.00000
    243       1.6575      0.00000
    244       1.6613      0.00000
    245       1.6734      0.00000
    246       1.6752      0.00000
    247       1.6915      0.00000
    248       1.6941      0.00000
    249       1.7113      0.00000
    250       1.7143      0.00000
    251       1.7332      0.00000
    252       1.7351      0.00000
    253       1.7548      0.00000
    254       1.7563      0.00000
    255       1.7752      0.00000
    256       1.7753      0.00000
    257       1.7882      0.00000
    258       1.7944      0.00000
    259       1.8138      0.00000
    260       1.8354      0.00000
    261       1.8590      0.00000
    262       1.8825      0.00000
    263       1.9109      0.00000
    264       1.9365      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.1383      2.00000
      2     -20.1383      2.00000
      3     -20.1374      2.00000
      4     -20.1374      2.00000
      5     -20.1362      2.00000
      6     -20.1355      2.00000
      7     -20.1350      2.00000
      8     -20.1337      2.00000
      9     -20.1329      2.00000
     10     -20.1319      2.00000
     11     -20.1309      2.00000
     12     -20.1297      2.00000
     13     -20.1286      2.00000
     14     -20.1274      2.00000
     15     -20.1262      2.00000
     16     -20.1250      2.00000
     17     -20.1238      2.00000
     18     -20.1227      2.00000
     19     -20.1216      2.00000
     20     -20.1206      2.00000
     21     -20.1196      2.00000
     22     -20.1187      2.00000
     23     -20.1178      2.00000
     24     -20.1171      2.00000
     25     -20.1164      2.00000
     26     -20.1158      2.00000
     27     -20.1153      2.00000
     28     -20.1147      2.00000
     29     -20.1142      2.00000
     30     -20.1140      2.00000
     31     -20.1135      2.00000
     32     -20.1134      2.00000
     33     -20.1133      2.00000
     34     -20.1131      2.00000
     35     -20.1130      2.00000
     36     -20.1126      2.00000
     37     -20.1114      2.00000
     38     -20.1112      2.00000
     39     -20.0986      2.00000
     40     -20.0986      2.00000
     41     -11.8890      2.00000
     42     -11.8890      2.00000
     43     -11.8880      2.00000
     44     -11.8879      2.00000
     45     -11.8874      2.00000
     46     -11.8873      2.00000
     47     -11.8862      2.00000
     48     -11.8859      2.00000
     49     -11.8849      2.00000
     50     -11.8848      2.00000
     51     -11.8835      2.00000
     52     -11.8832      2.00000
     53     -11.8815      2.00000
     54     -11.8811      2.00000
     55     -11.8795      2.00000
     56     -11.8792      2.00000
     57     -11.8773      2.00000
     58     -11.8770      2.00000
     59     -11.8751      2.00000
     60     -11.8748      2.00000
     61     -11.8727      2.00000
     62     -11.8725      2.00000
     63     -11.8704      2.00000
     64     -11.8702      2.00000
     65     -11.8682      2.00000
     66     -11.8680      2.00000
     67     -11.8661      2.00000
     68     -11.8659      2.00000
     69     -11.8640      2.00000
     70     -11.8638      2.00000
     71     -11.8627      2.00000
     72     -11.8626      2.00000
     73     -11.8609      2.00000
     74     -11.8608      2.00000
     75     -11.8600      2.00000
     76     -11.8599      2.00000
     77     -11.8593      2.00000
     78     -11.8593      2.00000
     79     -11.8578      2.00000
     80     -11.8578      2.00000
     81      -6.5026      2.00000
     82      -6.5026      2.00000
     83      -6.5005      2.00000
     84      -6.5004      2.00000
     85      -6.4954      2.00000
     86      -6.4952      2.00000
     87      -6.4895      2.00000
     88      -6.4892      2.00000
     89      -6.4822      2.00000
     90      -6.4816      2.00000
     91      -6.4731      2.00000
     92      -6.4722      2.00000
     93      -6.4639      2.00000
     94      -6.4628      2.00000
     95      -6.4539      2.00000
     96      -6.4524      2.00000
     97      -6.4439      2.00000
     98      -6.4422      2.00000
     99      -6.4341      2.00000
    100      -6.4324      2.00000
    101      -6.4247      2.00000
    102      -6.4237      2.00000
    103      -6.4163      2.00000
    104      -6.4159      2.00000
    105      -6.4109      2.00000
    106      -6.4085      2.00000
    107      -6.4051      2.00000
    108      -6.4049      2.00000
    109      -6.4031      2.00000
    110      -6.4013      2.00000
    111      -6.3972      2.00000
    112      -6.3896      2.00000
    113      -6.3824      2.00000
    114      -6.3767      2.00000
    115      -6.3712      2.00000
    116      -6.3672      2.00000
    117      -6.3647      2.00000
    118      -6.3620      2.00000
    119      -6.3408      2.00000
    120      -6.3408      2.00000
    121      -6.1979      2.00000
    122      -6.1979      2.00000
    123      -6.1955      2.00000
    124      -6.1952      2.00000
    125      -6.1900      2.00000
    126      -6.1893      2.00000
    127      -6.1836      2.00000
    128      -6.1819      2.00000
    129      -6.1757      2.00000
    130      -6.1728      2.00000
    131      -6.1660      2.00000
    132      -6.1617      2.00000
    133      -6.1561      2.00000
    134      -6.1502      2.00000
    135      -6.1450      2.00000
    136      -6.1381      2.00000
    137      -6.1338      2.00000
    138      -6.1267      2.00000
    139      -6.1232      2.00000
    140      -6.1179      2.00000
    141      -6.1115      2.00000
    142      -6.0988      2.00000
    143      -6.0861      2.00000
    144      -6.0751      2.00000
    145      -6.0718      2.00000
    146      -6.0694      2.00000
    147      -6.0599      2.00000
    148      -6.0492      2.00000
    149      -6.0401      2.00000
    150      -6.0327      2.00000
    151      -6.0268      2.00000
    152      -6.0214      2.00000
    153      -6.0162      2.00000
    154      -6.0110      2.00000
    155      -6.0057      2.00000
    156      -6.0011      2.00000
    157      -5.9983      2.00000
    158      -5.9976      2.00000
    159      -5.9956      2.00000
    160      -5.9954      2.00000
    161      -5.9947      2.00000
    162      -5.9912      2.00000
    163      -5.9911      2.00000
    164      -5.9888      2.00000
    165      -5.9873      2.00000
    166      -5.9860      2.00000
    167      -5.9840      2.00000
    168      -5.9839      2.00000
    169      -5.9786      2.00000
    170      -5.9782      2.00000
    171      -5.9725      2.00000
    172      -5.9692      2.00000
    173      -5.9664      2.00000
    174      -5.9658      2.00000
    175      -5.9628      2.00000
    176      -5.9603      2.00000
    177      -5.9580      2.00000
    178      -5.9563      2.00000
    179      -5.9532      2.00000
    180      -5.9498      2.00000
    181      -5.9490      2.00000
    182      -5.9465      2.00000
    183      -5.9430      2.00000
    184      -5.9407      2.00000
    185      -5.9405      2.00000
    186      -5.9366      2.00000
    187      -5.9353      2.00000
    188      -5.9336      2.00000
    189      -5.9312      2.00000
    190      -5.9302      2.00000
    191      -5.9291      2.00000
    192      -5.9281      2.00000
    193      -5.9267      2.00000
    194      -5.9253      2.00000
    195      -5.9253      2.00000
    196      -5.9237      2.00000
    197      -5.9182      2.00000
    198      -5.9136      2.00000
    199      -5.9108      2.00000
    200      -5.9080      2.00000
    201       1.0513      0.00000
    202       1.0544      0.00000
    203       1.0619      0.00000
    204       1.0719      0.00000
    205       1.0858      0.00000
    206       1.1028      0.00000
    207       1.1214      0.00000
    208       1.1350      0.00000
    209       1.1368      0.00000
    210       1.1393      0.00000
    211       1.1440      0.00000
    212       1.1460      0.00000
    213       1.1540      0.00000
    214       1.1588      0.00000
    215       1.1687      0.00000
    216       1.1704      0.00000
    217       1.1835      0.00000
    218       1.1873      0.00000
    219       1.2000      0.00000
    220       1.2039      0.00000
    221       1.2200      0.00000
    222       1.2201      0.00000
    223       1.2372      0.00000
    224       1.2400      0.00000
    225       1.2552      0.00000
    226       1.2584      0.00000
    227       1.2735      0.00000
    228       1.2754      0.00000
    229       1.2913      0.00000
    230       1.2916      0.00000
    231       1.3057      0.00000
    232       1.3064      0.00000
    233       1.3188      0.00000
    234       1.3197      0.00000
    235       1.3296      0.00000
    236       1.3302      0.00000
    237       1.3370      0.00000
    238       1.3374      0.00000
    239       1.3427      0.00000
    240       1.3428      0.00000
    241       1.6357      0.00000
    242       1.6358      0.00000
    243       1.6389      0.00000
    244       1.6412      0.00000
    245       1.6458      0.00000
    246       1.6514      0.00000
    247       1.6578      0.00000
    248       1.6663      0.00000
    249       1.6759      0.00000
    250       1.6872      0.00000
    251       1.7002      0.00000
    252       1.7151      0.00000
    253       1.7314      0.00000
    254       1.7499      0.00000
    255       1.7689      0.00000
    256       1.7885      0.00000
    257       1.7921      0.00000
    258       1.7946      0.00000
    259       1.8038      0.00000
    260       1.8076      0.00000
    261       1.8169      0.00000
    262       1.8220      0.00000
    263       1.8403      0.00000
    264       1.8440      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
 10.176  13.532  -0.000  -0.005   0.000   0.000   0.018   0.000
 13.532  17.993  -0.000  -0.006   0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.293   0.000  -0.000   8.399  -0.000   0.000
 -0.005  -0.006   0.000  -4.324   0.000  -0.000   8.445  -0.000
  0.000   0.000  -0.000   0.000  -4.293   0.000  -0.000   8.398
  0.000   0.000   8.399  -0.000   0.000 -18.561   0.000  -0.000
  0.018   0.025  -0.000   8.445  -0.000   0.000 -18.627   0.000
  0.000   0.000   0.000  -0.000   8.398  -0.000   0.000 -18.561
 total augmentation occupancy for first ion, spin component:           1
  8.588  -3.840  -0.003  -1.186   0.000  -0.000  -0.224   0.000
 -3.840   1.841   0.002   0.762   0.000   0.000   0.136   0.000
 -0.003   0.002   1.180  -0.001   0.000   0.073  -0.000   0.000
 -1.186   0.762  -0.001   2.362   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.183   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      5.0421: real time      5.0931
    FORLOC:  cpu time      0.5268: real time      0.5294
    FORNL :  cpu time     52.4842: real time     52.8992
    STRESS:  cpu time    256.8437: real time    259.0261
    FORCOR:  cpu time      1.1704: real time      1.1766
    FORHAR:  cpu time      0.7317: real time      0.7357
    MIXING:  cpu time      0.0360: real time      0.0361
    OFIELD:  cpu time      0.0002: real time      0.0002

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

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

 E6    (eV) :    -6.0997
 E8    (eV) :    -2.0457
 % E8        : 25.11
    FORVDW:  cpu time      1.5888: real time      1.5967

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   314.46138   314.46138   314.46138
  Ewald  747582.20260************759876.67103    -0.00000     0.00000     0.00000
  Hartree755264.94414************758842.80470     0.00000     0.00000    -0.00000
  E(xc)   -1567.45185 -1566.55082 -1507.85720    -0.00000    -0.00000    -0.00000
  Local  ************************************     0.00000     0.00000     0.00000
  n-local  -557.55855  -557.69182  -771.77759    -0.00000    -0.00000    -0.38988
  augment    23.89884    23.98409    21.35036    -0.00000    -0.00000    -0.00000
  Kinetic  7003.27746  7001.80279  5780.22047     0.00000     0.00000    -0.30245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.35962    -9.95956    -9.04207     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07622     0.09128    -0.11336     0.00000     0.00000     0.00000
  in kB      -0.05391     0.06456    -0.08018     0.00000     0.00000     0.00000
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


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

  length of vectors
     4.018630062132.753788289  4.246223031     0.248841019  0.007532742  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.401E-14 0.233E+04 -.137E+03   -.187E-13 -.233E+04 0.144E+03   -.731E-18 -.489E-01 -.671E+01   -.156E-14 -.613E-02 -.119E-03
   0.108E-14 -.541E+03 -.133E+03   -.421E-14 0.541E+03 0.140E+03   -.294E-18 0.534E-04 -.686E+01   0.965E-14 -.267E-02 -.257E-03
   0.422E-13 0.601E+02 -.133E+03   0.826E-14 -.601E+02 0.140E+03   -.451E-18 0.129E-04 -.686E+01   -.477E-14 -.182E-02 0.607E-03
   0.383E-13 -.210E+04 -.133E+03   0.930E-14 0.210E+04 0.140E+03   0.579E-18 -.100E-03 -.686E+01   0.116E-13 0.185E-02 -.140E-03
   -.116E-14 -.198E+04 -.133E+03   -.174E-13 0.198E+04 0.140E+03   0.336E-20 -.369E-04 -.686E+01   0.265E-13 0.246E-02 0.236E-03
   0.505E-15 0.114E+04 -.133E+03   -.184E-13 -.114E+04 0.140E+03   0.108E-17 -.351E-04 -.686E+01   0.206E-14 -.856E-03 -.630E-03
   0.436E-13 0.102E+04 -.133E+03   0.117E-13 -.102E+04 0.140E+03   -.225E-18 -.106E-04 -.686E+01   -.119E-13 -.217E-02 -.191E-03
   0.365E-13 -.421E+03 -.133E+03   0.931E-14 0.421E+03 0.140E+03   -.117E-17 0.407E-04 -.686E+01   0.924E-14 -.113E-02 -.410E-03
   0.171E-14 -.301E+03 -.133E+03   -.187E-13 0.301E+03 0.140E+03   0.541E-18 0.257E-04 -.686E+01   0.931E-14 0.571E-03 -.269E-03
   -.212E-14 -.150E+04 -.133E+03   -.185E-13 0.150E+04 0.140E+03   0.127E-17 -.649E-04 -.686E+01   0.260E-13 -.337E-03 -.212E-03
   0.502E-13 0.126E+04 -.133E+03   0.907E-14 -.126E+04 0.140E+03   -.421E-18 -.944E-05 -.686E+01   -.146E-13 0.680E-04 -.711E-03
   0.320E-14 0.902E+03 -.133E+03   -.832E-14 -.902E+03 0.140E+03   -.424E-18 -.320E-04 -.686E+01   -.595E-14 -.125E-02 0.374E-03
   0.384E-13 -.162E+04 -.133E+03   0.121E-13 0.162E+04 0.140E+03   -.308E-18 -.316E-04 -.686E+01   0.163E-13 -.158E-02 0.304E-03
   0.377E-13 -.180E+03 -.133E+03   0.978E-14 0.180E+03 0.140E+03   0.352E-18 -.178E-04 -.686E+01   0.450E-14 0.229E-02 0.205E-03
   0.268E-15 0.661E+03 -.133E+03   -.359E-14 -.661E+03 0.140E+03   -.145E-17 -.913E-04 -.686E+01   0.265E-14 0.400E-02 0.175E-03
   0.334E-13 0.541E+03 -.133E+03   -.727E-14 -.541E+03 0.140E+03   -.833E-19 -.534E-04 -.686E+01   0.897E-15 0.267E-02 -.257E-03
   -.420E-15 -.601E+02 -.133E+03   -.889E-14 0.601E+02 0.140E+03   -.814E-18 -.129E-04 -.686E+01   0.778E-14 0.182E-02 0.607E-03
   0.411E-13 -.186E+04 -.133E+03   0.977E-14 0.186E+04 0.140E+03   -.147E-18 -.207E-04 -.686E+01   0.993E-14 0.193E-02 0.604E-03
   -.775E-15 -.174E+04 -.133E+03   -.912E-14 0.174E+04 0.140E+03   0.172E-18 -.171E-04 -.686E+01   0.282E-13 -.140E-02 0.628E-03
   -.118E-14 0.421E+03 -.133E+03   -.836E-14 -.421E+03 0.140E+03   0.125E-17 -.407E-04 -.686E+01   -.195E-14 0.113E-02 -.410E-03
   0.438E-13 0.301E+03 -.133E+03   -.571E-14 -.301E+03 0.140E+03   0.564E-19 -.257E-04 -.686E+01   -.778E-15 -.571E-03 -.269E-03
   0.413E-13 0.781E+03 -.133E+03   0.697E-14 -.781E+03 0.140E+03   0.118E-17 -.734E-04 -.686E+01   -.128E-13 0.298E-02 0.494E-03
   -.142E-14 0.138E+04 -.133E+03   -.622E-14 -.138E+04 0.140E+03   -.197E-18 0.475E-04 -.686E+01   0.785E-14 0.250E-04 -.561E-03
   -.117E-15 0.180E+03 -.133E+03   -.626E-14 -.180E+03 0.140E+03   0.791E-18 0.178E-04 -.686E+01   0.482E-14 -.229E-02 0.205E-03
   0.373E-13 0.174E+04 -.133E+03   0.959E-14 -.174E+04 0.140E+03   0.527E-21 0.171E-04 -.686E+01   -.152E-13 0.140E-02 0.628E-03
   0.471E-13 0.198E+04 -.133E+03   -.630E-14 -.198E+04 0.140E+03   -.861E-19 0.369E-04 -.686E+01   -.117E-13 -.246E-02 0.236E-03
   0.375E-13 -.138E+04 -.133E+03   0.100E-13 0.138E+04 0.140E+03   -.493E-18 -.475E-04 -.686E+01   0.308E-14 -.250E-04 -.561E-03
   0.414E-14 -.102E+04 -.133E+03   -.388E-14 0.102E+04 0.140E+03   -.793E-18 0.106E-04 -.686E+01   0.253E-13 0.217E-02 -.191E-03
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 -----------------------------------------------------------------------------------------------
   0.236E-11 0.599E-07 -.974E+03   0.107E-12 0.318E-11 -.171E-12   0.475E-18 -.416E-16 0.974E+03   0.293E-12 0.878E-10 0.600E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171         0.000000     -0.005488     -0.060959
      0.00000     77.07925      0.06171        -0.000000     -0.000073     -0.000127
      2.00932     65.18774      2.18482         0.000000     -0.000022     -0.000882
      2.00932    107.99718      2.18482         0.000000     -0.001081     -0.000236
      0.00000    105.61888      0.06171        -0.000000     -0.000250     -0.000454
      0.00000     43.78302      0.06171        -0.000000     -0.000020      0.000092
      2.00932     46.16132      2.18482        -0.000000     -0.000050     -0.000202
      2.00932     74.70095      2.18482         0.000000     -0.000031     -0.000035
      0.00000     72.32265      0.06171         0.000000      0.000018     -0.000105
      0.00000     96.10567      0.06171         0.000000     -0.000033     -0.000197
      2.00932     41.40472      2.18482         0.000000      0.000010      0.000081
      0.00000     48.53963      0.06171        -0.000000     -0.000014     -0.000765
      2.00932     98.48397      2.18482        -0.000000     -0.000066     -0.000515
      2.00932     69.94435      2.18482         0.000000      0.000053     -0.000431
      0.00000     53.29623      0.06171         0.000000      0.000094     -0.000435
      2.00932     55.67453      2.18482        -0.000000      0.000073     -0.000127
      0.00000     67.56605      0.06171         0.000000      0.000022     -0.000882
      2.00932    103.24058      2.18482         0.000000     -0.000091     -0.000894
      0.00000    100.86228      0.06171         0.000000     -0.000062     -0.000906
      0.00000     58.05284      0.06171        -0.000000      0.000031     -0.000035
      2.00932     60.43114      2.18482         0.000000     -0.000018     -0.000105
      2.00932     50.91793      2.18482        -0.000000      0.000047     -0.000838
      0.00000     39.02642      0.06171        -0.000000      0.000019     -0.000032
      0.00000     62.80944      0.06171         0.000000     -0.000053     -0.000431
      2.00932     31.89151      2.18482         0.000000      0.000062     -0.000906
      2.00932     27.13491      2.18482        -0.000000      0.000250     -0.000454
      2.00932     93.72737      2.18482        -0.000000     -0.000019     -0.000032
      0.00000     86.59246      0.06171        -0.000000      0.000050     -0.000202
      2.00932     79.45756      2.18482         0.000000     -0.000094     -0.000435
      2.00932     88.97077      2.18482        -0.000000      0.000020      0.000092
      2.00932    112.75379      2.18482        -0.000000      0.005488     -0.060959
      0.00000    110.37549      0.06171         0.000000     -0.006313      0.001840
      0.00000     29.51321      0.06171         0.000000      0.000091     -0.000894
      0.00000     24.75660      0.06171         0.000000      0.001081     -0.000236
      0.00000     91.34907      0.06171         0.000000     -0.000010      0.000081
      2.00932     22.37830      2.18482        -0.000000      0.006313      0.001840
      2.00932     84.21416      2.18482        -0.000000      0.000014     -0.000765
      0.00000     81.83586      0.06171        -0.000000     -0.000047     -0.000838
      0.00000     34.26981      0.06171        -0.000000      0.000066     -0.000515
      2.00932     36.64812      2.18482         0.000000      0.000033     -0.000197
      2.00932     98.48397      3.27724        -0.000000     -0.000016      0.000458
      2.00932     65.18774      3.27724         0.000000     -0.000045      0.000350
      0.00000     62.80944      1.15413        -0.000000     -0.000075      0.000476
      0.00000     86.59246      1.15413         0.000000      0.000064      0.000487
      0.00000     77.07925      1.15413        -0.000000     -0.000109      0.000505
      2.00932     69.94435      3.27724        -0.000000      0.000075      0.000476
      0.00000     67.56605      1.15413         0.000000      0.000045      0.000350
      2.00932     84.21416      3.27724         0.000000      0.000016      0.000347
      0.00000     81.83586      1.15413         0.000000     -0.000087      0.000339
      0.00000     72.32265      1.15413         0.000000      0.000013      0.000517
      0.00000     91.34907      1.15413         0.000000     -0.000009      0.000479
      2.00932     93.72737      3.27724         0.000000     -0.000011      0.000458
      2.00932     79.45756      3.27724         0.000000     -0.000137      0.000460
      0.00000     96.10567      1.15413         0.000000      0.000008      0.000472
      2.00932     74.70095      3.27724         0.000000     -0.000046      0.000511
      0.00000     53.29623      1.15413         0.000000      0.000137      0.000460
      0.00000     39.02642      1.15413         0.000000      0.000011      0.000458
      2.00932     27.13491      3.27724         0.000000      0.000066      0.000467
      0.00000     34.26981      1.15413         0.000000      0.000016      0.000458
      2.00932     36.64812      3.27724         0.000000     -0.000008      0.000472
      2.00932    107.99718      3.27724        -0.000000     -0.000307      0.000454
      0.00000    105.61888      1.15413         0.000000     -0.000066      0.000467
      0.00000     24.75660      1.15413        -0.000000      0.000307      0.000454
      0.00000    110.37549      1.15413         0.000000     -0.001421      0.000483
      2.00932    112.75379      3.27724         0.000000     -0.000204      0.040662
      2.00932     41.40472      3.27724         0.000000      0.000009      0.000479
      0.00000     43.78302      1.15413        -0.000000      0.000004      0.000518
      2.00932     46.16132      3.27724         0.000000     -0.000064      0.000487
      2.00932     22.37830      3.27724         0.000000      0.001421      0.000483
      0.00000     20.00000      1.15413        -0.000000      0.000204      0.040662
      0.00000     48.53963      1.15413         0.000000     -0.000016      0.000347
      2.00932     50.91793      3.27724         0.000000      0.000087      0.000339
      2.00932    103.24058      3.27724        -0.000000      0.000029      0.000363
      0.00000    100.86228      1.15413        -0.000000     -0.000028      0.000359
      2.00932     88.97077      3.27724        -0.000000     -0.000004      0.000518
      2.00932     55.67453      3.27724        -0.000000      0.000109      0.000505
      0.00000     58.05284      1.15413         0.000000      0.000046      0.000511
      2.00932     60.43114      3.27724         0.000000     -0.000013      0.000517
      0.00000     29.51321      1.15413        -0.000000     -0.000029      0.000363
      2.00932     31.89151      3.27724        -0.000000      0.000028      0.000359
      2.00932     98.48397      1.02490        -0.000000      0.000023      0.000042
      0.00000    105.61888      3.14801         0.000000     -0.000449     -0.000007
      0.00000     96.10567      3.14801        -0.000000     -0.000022     -0.000285
      0.00000     91.34907      3.14801        -0.000000      0.000041     -0.000557
      2.00932     93.72737      1.02490        -0.000000     -0.000023     -0.000430
      2.00932    103.24058      1.02490        -0.000000     -0.000210      0.000550
      0.00000    100.86228      3.14801         0.000000     -0.000055      0.000546
      2.00932    107.99718      1.02490        -0.000000     -0.000993     -0.000266
      2.00932     88.97077      1.02490        -0.000000     -0.000094     -0.000610
      2.00932     65.18774      1.02490        -0.000000      0.000140      0.000547
      2.00932     84.21416      1.02490         0.000000     -0.000137      0.000438
      0.00000     20.00000      3.14801         0.000000     -0.016780      0.019138
      2.00932     22.37830      1.02490         0.000000      0.006262     -0.001090
      0.00000     24.75660      3.14801        -0.000000      0.000993     -0.000266
      2.00932     27.13491      1.02490         0.000000      0.000449     -0.000007
      0.00000     29.51321      3.14801        -0.000000      0.000210      0.000550
      2.00932     31.89151      1.02490         0.000000      0.000055      0.000546
      0.00000     34.26981      3.14801        -0.000000     -0.000023      0.000042
      2.00932     36.64812      1.02490        -0.000000      0.000022     -0.000285
      0.00000     39.02642      3.14801         0.000000      0.000023     -0.000430
      2.00932     41.40472      1.02490         0.000000     -0.000041     -0.000557
      0.00000     43.78302      3.14801         0.000000      0.000094     -0.000610
      2.00932     46.16132      1.02490        -0.000000      0.000162     -0.000295
      0.00000     48.53963      3.14801         0.000000      0.000137      0.000438
      2.00932     50.91793      1.02490         0.000000     -0.000190      0.000527
      0.00000     53.29623      3.14801        -0.000000     -0.000278     -0.000031
      2.00932     55.67453      1.02490        -0.000000     -0.000196     -0.000400
      0.00000     58.05284      3.14801         0.000000     -0.000100     -0.000481
      2.00932     60.43114      1.02490         0.000000      0.000053     -0.000430
      0.00000     62.80944      3.14801         0.000000      0.000170     -0.000065
      0.00000    110.37549      3.14801        -0.000000     -0.006262     -0.001090
      0.00000     67.56605      3.14801         0.000000     -0.000140      0.000547
      2.00932     69.94435      1.02490         0.000000     -0.000170     -0.000065
      0.00000     72.32265      3.14801         0.000000     -0.000053     -0.000430
      2.00932     74.70095      1.02490         0.000000      0.000100     -0.000481
      0.00000     77.07925      3.14801        -0.000000      0.000196     -0.000400
      2.00932     79.45756      1.02490        -0.000000      0.000278     -0.000031
      0.00000     81.83586      3.14801         0.000000      0.000190      0.000527
      0.00000     86.59246      3.14801         0.000000     -0.000162     -0.000295
      2.00932    112.75379      1.02490         0.000000      0.016780      0.019138
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.008109


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -807.88192546 eV

  energy  without entropy=     -807.88192546  energy(sigma->0) =     -807.88192546
 


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


    POTLOK:  cpu time      0.8526: real time      0.8573


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


 writing wavefunctions
     LOOP+:  cpu time   2755.6378: real time   2778.8304
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.499577;  400.000000 electrons
         Band energy:-0.405579E+04;  BLOECHL correction:    0.000000

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

   base      :      30000. kBytes
   nonl-proj :     126935. kBytes
   fftplans  :      55773. kBytes
   grid      :      96337. kBytes
   one-center:         92. kBytes
   wavefun   :     332716. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2850.580
                            User time (sec):     2791.318
                          System time (sec):       59.263
                         Elapsed time (sec):     2876.436
  
                   Maximum memory used (kb):     1359572.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       481552
                          Major page faults:          115
                 Voluntary context switches:         2532
