 vasp.5.4.4 18Apr17 (build Feb 14 2018 17:25:43) complex                        
  
 executed on             LinuxIFC date 2018.05.02  10:09:37
 running on   20 total cores
 distrk:  each k-point on   20 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   20 groups


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


 INCAR:
 POTCAR:    PAW C 22Mar2012                       
 POTCAR:    PAW C 22Mar2012                       

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|                     NCORE= 4 - approx SQRT( number of cores)                |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NCORE=1, might be grossly inefficient on modern multi-    |
|      core architectures or massively parallel machines.                     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW C 22Mar2012                       
   VRHFIN =C: s2p2                                                              
   LEXCH  = CA                                                                  
   EATOM  =   146.6860 eV,   10.7811 Ry                                         
                                                                                
   TITEL  = PAW C 22Mar2012                                                     
   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      -270.6511   2.0000                                         
     2  0  0.50       -13.6383   2.0000                                         
     2  1  0.50        -5.4212   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.6382841     23  1.200                                             
     0     -7.9195854     23  1.200                                             
     1     -5.4211532     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
  kinetic energy density of atom 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 C 22Mar2012                       
   VRHFIN =C: s2p2                                                              
   LEXCH  = CA                                                                  
   EATOM  =   146.6860 eV,   10.7811 Ry                                         
                                                                                
   TITEL  = PAW C 22Mar2012                                                     
   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      -270.6511   2.0000                                         
     2  0  0.50       -13.6383   2.0000                                         
     2  1  0.50        -5.4212   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.6382841     23  1.200                                             
     0     -7.9195854     23  1.200                                             
     1     -5.4211532     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
  kinetic energy density of atom 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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   112.725    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    84.246    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.395    0.34E-03    0.30E-03    0.19E-06
   1      7    10.053     2.668    0.25E-03    0.19E-03    0.21E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   112.725    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    84.246    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.395    0.34E-03    0.30E-03    0.19E-06
   1      7    10.053     2.668    0.25E-03    0.19E-03    0.21E-06
  PAW C 22Mar2012                       :
 energy of atom  1       EATOM= -146.6860
 kinetic energy error for atom=    0.0289 (will be added to EATOM!!)
  PAW C 22Mar2012                       :
 energy of atom  2       EATOM= -146.6860
 kinetic energy error for atom=    0.0289 (will be added to EATOM!!)
 
 
 POSCAR: cubic diamond
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        2
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   6 1.54  14 1.54  38 1.54   2 1.54
   2  0.083  0.083  0.083-   3 1.54   7 1.54  19 1.54   1 1.54
   3  0.000  0.000  0.333-   2 1.54   4 1.54  16 1.54  40 1.54
   4  0.083  0.083  0.417-   3 1.54   5 1.54   9 1.54  21 1.54
   5  0.000  0.000  0.667-   4 1.54  18 1.54  42 1.54   6 1.54
   6  0.083  0.083  0.750-   1 1.54  11 1.54  23 1.54   5 1.54
   7  0.000  0.333  0.000-   2 1.54   8 1.54  12 1.54  44 1.54
   8  0.083  0.417  0.083-   7 1.54   9 1.54  13 1.54  25 1.54
   9  0.000  0.333  0.333-  10 1.54   8 1.54   4 1.54  46 1.54
  10  0.083  0.417  0.417-   9 1.54  11 1.54  15 1.54  27 1.54
  11  0.000  0.333  0.667-   6 1.54  10 1.54  12 1.54  48 1.54
  12  0.083  0.417  0.750-   7 1.54  11 1.54  17 1.54  29 1.54
  13  0.000  0.667  0.000-   8 1.54  18 1.54  50 1.54  14 1.54
  14  0.083  0.750  0.083-   1 1.54  15 1.54  31 1.54  13 1.54
  15  0.000  0.667  0.333-  10 1.54  14 1.54  16 1.54  52 1.54
  16  0.083  0.750  0.417-   3 1.54  15 1.54  17 1.54  33 1.54
  17  0.000  0.667  0.667-  12 1.54  16 1.54  54 1.54  18 1.54
  18  0.083  0.750  0.750-   5 1.54  13 1.54  35 1.54  17 1.54
  19  0.333  0.000  0.000-   2 1.54  20 1.54  24 1.54  32 1.54
  20  0.417  0.083  0.083-  19 1.54  21 1.54  25 1.54  37 1.54
  21  0.333  0.000  0.333-  22 1.54  20 1.54   4 1.54  34 1.54
  22  0.417  0.083  0.417-  21 1.54  23 1.54  27 1.54  39 1.54
  23  0.333  0.000  0.667-   6 1.54  22 1.54  24 1.54  36 1.54
  24  0.417  0.083  0.750-  19 1.54  23 1.54  29 1.54  41 1.54
  25  0.333  0.333  0.000-  26 1.54  20 1.54   8 1.54  30 1.54
  26  0.417  0.417  0.083-  25 1.54  27 1.54  31 1.54  43 1.54
  27  0.333  0.333  0.333-  28 1.54  22 1.54  26 1.54  10 1.54
  28  0.417  0.417  0.417-  27 1.54  29 1.54  33 1.54  45 1.54
  29  0.333  0.333  0.667-  30 1.54  24 1.54  28 1.54  12 1.54
  30  0.417  0.417  0.750-  29 1.54  25 1.54  35 1.54  47 1.54
  31  0.333  0.667  0.000-  14 1.54  26 1.54  32 1.54  36 1.54
  32  0.417  0.750  0.083-  19 1.54  31 1.54  33 1.54  49 1.54
  33  0.333  0.667  0.333-  34 1.54  28 1.54  32 1.54  16 1.54
  34  0.417  0.750  0.417-  33 1.54  21 1.54  35 1.54  51 1.54
  35  0.333  0.667  0.667-  18 1.54  30 1.54  34 1.54  36 1.54
  36  0.417  0.750  0.750-  23 1.54  31 1.54  35 1.54  53 1.54
  37  0.667  0.000  0.000-  20 1.54  42 1.54  50 1.54  38 1.54
  38  0.750  0.083  0.083-   1 1.54  39 1.54  43 1.54  37 1.54
  39  0.667  0.000  0.333-  22 1.54  38 1.54  40 1.54  52 1.54
  40  0.750  0.083  0.417-   3 1.54  39 1.54  41 1.54  45 1.54
  41  0.667  0.000  0.667-  24 1.54  40 1.54  54 1.54  42 1.54
  42  0.750  0.083  0.750-   5 1.54  37 1.54  47 1.54  41 1.54
  43  0.667  0.333  0.000-  26 1.54  38 1.54  44 1.54  48 1.54
  44  0.750  0.417  0.083-   7 1.54  43 1.54  45 1.54  49 1.54
  45  0.667  0.333  0.333-  46 1.54  40 1.54  44 1.54  28 1.54
  46  0.750  0.417  0.417-  45 1.54   9 1.54  47 1.54  51 1.54
  47  0.667  0.333  0.667-  30 1.54  42 1.54  46 1.54  48 1.54
  48  0.750  0.417  0.750-  11 1.54  43 1.54  47 1.54  53 1.54
  49  0.667  0.667  0.000-  32 1.54  44 1.54  54 1.54  50 1.54
  50  0.750  0.750  0.083-  13 1.54  37 1.54  51 1.54  49 1.54
  51  0.667  0.667  0.333-  34 1.54  46 1.54  50 1.54  52 1.54
  52  0.750  0.750  0.417-  15 1.54  39 1.54  51 1.54  53 1.54
  53  0.667  0.667  0.667-  36 1.54  48 1.54  52 1.54  54 1.54
  54  0.750  0.750  0.750-  17 1.54  41 1.54  49 1.54  53 1.54
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =    10.7010000000
  
  Lattice vectors:
  
 A1 = (   5.3505000000,   5.3505000000,   0.0000000000)
 A2 = (   0.0000000000,   5.3505000000,   5.3505000000)
 A3 = (   5.3505000000,   0.0000000000,   5.3505000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     306.3466

  direct lattice vectors                    reciprocal lattice vectors
     5.350500000  5.350500000  0.000000000     0.093449210  0.093449210 -0.093449210
     0.000000000  5.350500000  5.350500000    -0.093449210  0.093449210  0.093449210
     5.350500000  0.000000000  5.350500000     0.093449210 -0.093449210  0.093449210

  length of vectors
     7.566749665  7.566749665  7.566749665     0.161858780  0.161858780  0.161858780

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.083333333  0.083333333 -0.250000000
     0.083333333 -0.250000000  0.083333333
    -0.250000000  0.083333333  0.083333333
     0.083333333  0.083333333  0.083333333
     0.000000000  0.000000000  0.333333333
     0.000000000  0.000000000 -0.333333333
     0.000000000  0.333333333  0.000000000
     0.000000000  0.333333333 -0.333333333
     0.000000000 -0.333333333  0.000000000
     0.000000000 -0.333333333  0.333333333
     0.333333333  0.000000000  0.000000000
     0.333333333  0.000000000 -0.333333333
     0.333333333 -0.333333333  0.000000000
    -0.333333333  0.000000000  0.000000000
    -0.333333333  0.000000000  0.333333333
    -0.333333333  0.333333333  0.000000000
     0.416666667  0.083333333 -0.250000000
     0.416666667 -0.250000000  0.083333333
     0.416666667 -0.250000000 -0.250000000
    -0.250000000  0.083333333  0.416666667
    -0.250000000  0.416666667  0.083333333
    -0.250000000  0.416666667 -0.250000000
    -0.250000000 -0.250000000  0.416666667
     0.083333333  0.416666667 -0.250000000
     0.083333333 -0.250000000  0.416666667
     0.083333333 -0.250000000 -0.250000000
    -0.250000000  0.083333333 -0.250000000
    -0.250000000 -0.250000000  0.083333333
     0.333333333  0.333333333 -0.333333333
     0.333333333 -0.333333333  0.333333333
     0.333333333 -0.333333333 -0.333333333
    -0.333333333  0.333333333  0.333333333
    -0.333333333  0.333333333 -0.333333333
    -0.333333333 -0.333333333  0.333333333
     0.083333333  0.083333333  0.416666667
     0.083333333  0.416666667  0.083333333
     0.416666667  0.083333333  0.083333333
     0.083333333  0.416666667  0.416666667
     0.416666667  0.083333333  0.416666667
     0.416666667  0.416666667  0.083333333
     0.000000000  0.333333333  0.333333333
     0.000000000 -0.333333333 -0.333333333
     0.333333333  0.000000000  0.333333333
     0.333333333  0.333333333  0.000000000
    -0.333333333  0.000000000 -0.333333333
    -0.333333333 -0.333333333  0.000000000
     0.333333333  0.333333333  0.333333333
    -0.333333333 -0.333333333 -0.333333333
     0.416666667  0.416666667 -0.250000000
     0.416666667 -0.250000000  0.416666667
    -0.250000000  0.416666667  0.416666667
     0.416666667  0.416666667  0.416666667
    -0.250000000 -0.250000000 -0.250000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           6
                 3          14
                 4          38
                 5           2
                 6           3
                 7           5
                 8           7
                 9          11
                10          13
                11          15
                12          19
                13          23
                14          31
                15          37
                16          39
                17          43
                18          24
                19          32
                20          36
                21          40
                22          44
                23          48
                24          52
                25          12
                26          16
                27          18
                28          42
                29          50
                30          29
                31          33
                32          35
                33          45
                34          47
                35          51
                36           4
                37           8
                38          20
                39          10
                40          22
                41          26
                42           9
                43          17
                44          21
                45          25
                46          41
                47          49
                48          27
                49          53
                50          30
                51          34
                52          46
                53          28
                54          54

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

 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      8.000000
  0.333333  0.333333  0.000000      6.000000
 -0.333333  0.333333  0.000000     12.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111  0.111111 -0.111111      8.000000
  0.000000  0.222222  0.000000      6.000000
 -0.222222  0.000000  0.222222     12.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    300
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  64000
   max r-space proj   IRMAX =   1978   max aug-charges    IRDMAX=   2665
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               1  53
   NGX,Y,Z   is equivalent  to a cutoff of   8.79,  8.79,  8.79 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.58, 17.58, 17.58 a.u.

 SYSTEM =  DIAMOND                                 
 POSCAR =  cubic diamond                           

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  12.34 12.34 12.34*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = 0.1E-02   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 =****** mass=  -0.131E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01 12.01
  Ionic Valenz
   ZVAL   =   5.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     217.0000    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
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.83E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.67        38.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.459342  2.757756 28.976038  2.129679
  Thomas-Fermi vector in A             =   2.575920
 
 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

 Core level calculations are selected ICORELEVEL =  2
  CLNT =           1       CLN =     1
  CLL  =           0       CLZ = 1.000
 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     2    internal setting for exchange type
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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          191
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :      306.35
      direct lattice vectors                 reciprocal lattice vectors
     5.350500000  5.350500000  0.000000000     0.093449210  0.093449210 -0.093449210
     0.000000000  5.350500000  5.350500000    -0.093449210  0.093449210  0.093449210
     5.350500000  0.000000000  5.350500000     0.093449210 -0.093449210  0.093449210

  length of vectors
     7.566749665  7.566749665  7.566749665     0.161858780  0.161858780  0.161858780


 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       0.037
   0.11111111  0.11111111 -0.11111111       0.296
   0.00000000  0.22222222  0.00000000       0.222
  -0.22222222  0.00000000  0.22222222       0.444
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.296
   0.33333333  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.444
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.08333333  0.08333333  0.08333333
   0.00000000  0.00000000  0.33333333
   0.08333333  0.08333333  0.41666667
   0.00000000  0.00000000  0.66666667
   0.08333333  0.08333333  0.75000000
   0.00000000  0.33333333  0.00000000
   0.08333333  0.41666667  0.08333333
   0.00000000  0.33333333  0.33333333
   0.08333333  0.41666667  0.41666667
   0.00000000  0.33333333  0.66666667
   0.08333333  0.41666667  0.75000000
   0.00000000  0.66666667  0.00000000
   0.08333333  0.75000000  0.08333333
   0.00000000  0.66666667  0.33333333
   0.08333333  0.75000000  0.41666667
   0.00000000  0.66666667  0.66666667
   0.08333333  0.75000000  0.75000000
   0.33333333  0.00000000  0.00000000
   0.41666667  0.08333333  0.08333333
   0.33333333  0.00000000  0.33333333
   0.41666667  0.08333333  0.41666667
   0.33333333  0.00000000  0.66666667
   0.41666667  0.08333333  0.75000000
   0.33333333  0.33333333  0.00000000
   0.41666667  0.41666667  0.08333333
   0.33333333  0.33333333  0.33333333
   0.41666667  0.41666667  0.41666667
   0.33333333  0.33333333  0.66666667
   0.41666667  0.41666667  0.75000000
   0.33333333  0.66666667  0.00000000
   0.41666667  0.75000000  0.08333333
   0.33333333  0.66666667  0.33333333
   0.41666667  0.75000000  0.41666667
   0.33333333  0.66666667  0.66666667
   0.41666667  0.75000000  0.75000000
   0.66666667  0.00000000  0.00000000
   0.75000000  0.08333333  0.08333333
   0.66666667  0.00000000  0.33333333
   0.75000000  0.08333333  0.41666667
   0.66666667  0.00000000  0.66666667
   0.75000000  0.08333333  0.75000000
   0.66666667  0.33333333  0.00000000
   0.75000000  0.41666667  0.08333333
   0.66666667  0.33333333  0.33333333
   0.75000000  0.41666667  0.41666667
   0.66666667  0.33333333  0.66666667
   0.75000000  0.41666667  0.75000000
   0.66666667  0.66666667  0.00000000
   0.75000000  0.75000000  0.08333333
   0.66666667  0.66666667  0.33333333
   0.75000000  0.75000000  0.41666667
   0.66666667  0.66666667  0.66666667
   0.75000000  0.75000000  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.89175000  0.89175000  0.89175000
   1.78350000  0.00000000  1.78350000
   2.67525000  0.89175000  2.67525000
   3.56700000  0.00000000  3.56700000
   4.45875000  0.89175000  4.45875000
   0.00000000  1.78350000  1.78350000
   0.89175000  2.67525000  2.67525000
   1.78350000  1.78350000  3.56700000
   2.67525000  2.67525000  4.45875000
   3.56700000  1.78350000  5.35050000
   4.45875000  2.67525000  6.24225000
   0.00000000  3.56700000  3.56700000
   0.89175000  4.45875000  4.45875000
   1.78350000  3.56700000  5.35050000
   2.67525000  4.45875000  6.24225000
   3.56700000  3.56700000  7.13400000
   4.45875000  4.45875000  8.02575000
   1.78350000  1.78350000  0.00000000
   2.67525000  2.67525000  0.89175000
   3.56700000  1.78350000  1.78350000
   4.45875000  2.67525000  2.67525000
   5.35050000  1.78350000  3.56700000
   6.24225000  2.67525000  4.45875000
   1.78350000  3.56700000  1.78350000
   2.67525000  4.45875000  2.67525000
   3.56700000  3.56700000  3.56700000
   4.45875000  4.45875000  4.45875000
   5.35050000  3.56700000  5.35050000
   6.24225000  4.45875000  6.24225000
   1.78350000  5.35050000  3.56700000
   2.67525000  6.24225000  4.45875000
   3.56700000  5.35050000  5.35050000
   4.45875000  6.24225000  6.24225000
   5.35050000  5.35050000  7.13400000
   6.24225000  6.24225000  8.02575000
   3.56700000  3.56700000  0.00000000
   4.45875000  4.45875000  0.89175000
   5.35050000  3.56700000  1.78350000
   6.24225000  4.45875000  2.67525000
   7.13400000  3.56700000  3.56700000
   8.02575000  4.45875000  4.45875000
   3.56700000  5.35050000  1.78350000
   4.45875000  6.24225000  2.67525000
   5.35050000  5.35050000  3.56700000
   6.24225000  6.24225000  4.45875000
   7.13400000  5.35050000  5.35050000
   8.02575000  6.24225000  6.24225000
   3.56700000  7.13400000  3.56700000
   4.45875000  8.02575000  4.45875000
   5.35050000  7.13400000  5.35050000
   6.24225000  8.02575000  6.24225000
   7.13400000  7.13400000  7.13400000
   8.02575000  8.02575000  8.02575000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    5601
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    5594
 k-point  3 :   0.3333 0.3333 0.0000  plane waves:    5582
 k-point  4 :  -0.3333 0.3333 0.0000  plane waves:    5526

 maximum and minimum number of plane-waves per node :      5601     5526

 maximum number of plane-waves:      5601
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   12   IZMAX=   12
   IXMIN=  -12   IYMIN=  -12   IZMIN=  -12


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


 total amount of memory used by VASP MPI-rank0    50039. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       8865. kBytes
   fftplans  :       1148. kBytes
   grid      :       4044. kBytes
   one-center:        165. kBytes
   wavefun   :       5817. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 25   NGZ = 25
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of  15625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     217.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1869
 Maximum index for augmentation-charges          199 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.263
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0029: real time    0.0032


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


    POTLOK:  cpu time    0.0088: real time    0.0108
    SETDIJ:  cpu time    0.0084: real time    0.0084
     EDDAV:  cpu time    1.7612: real time    1.7898
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    1.7790: real time    1.8096

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.2608742E+03  (-0.8320208E+04)
 number of electron     217.0000000 magnetization 
 augmentation part      217.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -479.80579546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       743.48911162
  PAW double counting   =      5898.29265983    -5874.42548682
  entropy T*S    EENTRO =        -0.01431785
  eigenvalues    EBANDS =       803.68952173
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       260.87423701 eV

  energy without entropy =      260.88855486  energy(sigma->0) =      260.88139594


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




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


     EDDAV:  cpu time    2.0676: real time    2.0677
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    2.0681: real time    2.0682

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.8603576E+03  (-0.8149185E+03)
 number of electron     217.0000000 magnetization 
 augmentation part      217.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -479.80579546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       743.48911162
  PAW double counting   =      5898.29265983    -5874.42548682
  entropy T*S    EENTRO =        -0.02559631
  eigenvalues    EBANDS =       -56.65678587
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -599.48334905 eV

  energy without entropy =     -599.45775273  energy(sigma->0) =     -599.47055089


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




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


     EDDAV:  cpu time    1.9726: real time    1.9718
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    1.9730: real time    1.9723

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.3033857E+02  (-0.2981069E+02)
 number of electron     217.0000000 magnetization 
 augmentation part      217.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -479.80579546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       743.48911162
  PAW double counting   =      5898.29265983    -5874.42548682
  entropy T*S    EENTRO =        -0.03682045
  eigenvalues    EBANDS =       -86.98412710
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.82191442 eV

  energy without entropy =     -629.78509397  energy(sigma->0) =     -629.80350419


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




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


     EDDAV:  cpu time    1.9149: real time    1.9142
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    1.9154: real time    1.9147

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1178124E+00  (-0.1177764E+00)
 number of electron     217.0000000 magnetization 
 augmentation part      217.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -479.80579546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       743.48911162
  PAW double counting   =      5898.29265983    -5874.42548682
  entropy T*S    EENTRO =        -0.03684569
  eigenvalues    EBANDS =       -87.10191422
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.93972678 eV

  energy without entropy =     -629.90288109  energy(sigma->0) =     -629.92130393


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




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


     EDDAV:  cpu time    1.9476: real time    1.9468
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0318: real time    0.0319
    MIXING:  cpu time    0.0008: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.9807: real time    1.9800

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1908125E-03  (-0.1908095E-03)
 number of electron     217.0000005 magnetization 
 augmentation part        6.3027230 magnetization 

 Broyden mixing:
  rms(total) = 0.41090E+01    rms(broyden)= 0.41074E+01
  rms(prec ) = 0.57528E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -479.80579546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       743.48911162
  PAW double counting   =      5898.29265983    -5874.42548682
  entropy T*S    EENTRO =        -0.03684598
  eigenvalues    EBANDS =       -87.10210475
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.93991759 eV

  energy without entropy =     -629.90307161  energy(sigma->0) =     -629.92149460


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




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


    POTLOK:  cpu time    0.0057: real time    0.0058
    SETDIJ:  cpu time    0.0033: real time    0.0032
    EDDIAG:  cpu time    0.2663: real time    0.2662
  RMM-DIIS:  cpu time    0.7483: real time    0.7480
    ORTHCH:  cpu time    0.0736: real time    0.0736
       DOS:  cpu time    0.0006: real time    0.0005
    CHARGE:  cpu time    0.0317: real time    0.0317
    MIXING:  cpu time    0.0008: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.1303: real time    1.1299

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.2335556E+02  (-0.1010904E+01)
 number of electron     217.0000003 magnetization 
 augmentation part        6.0976113 magnetization 

 Broyden mixing:
  rms(total) = 0.17891E+01    rms(broyden)= 0.17883E+01
  rms(prec ) = 0.25053E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0924
  1.0924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -598.76227265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       754.79282676
  PAW double counting   =     10909.78547839   -10890.08014407
  entropy T*S    EENTRO =        -0.02168757
  eigenvalues    EBANDS =        48.05289483
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -606.58436034 eV

  energy without entropy =     -606.56267276  energy(sigma->0) =     -606.57351655


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




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


    POTLOK:  cpu time    0.0058: real time    0.0059
    SETDIJ:  cpu time    0.0033: real time    0.0033
    EDDIAG:  cpu time    0.2667: real time    0.2667
  RMM-DIIS:  cpu time    0.7731: real time    0.7728
    ORTHCH:  cpu time    0.0720: real time    0.0720
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0312: real time    0.0312
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.1537: real time    1.1530

 eigenvalue-minimisations  :  2423
 total energy-change (2. order) : 0.4833652E+01  (-0.2316523E+00)
 number of electron     217.0000003 magnetization 
 augmentation part        6.0100928 magnetization 

 Broyden mixing:
  rms(total) = 0.97554E+00    rms(broyden)= 0.97552E+00
  rms(prec ) = 0.12621E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6392
  0.9405  2.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -665.11486901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       761.66749115
  PAW double counting   =     14895.00259826   -14877.09184750
  entropy T*S    EENTRO =        -0.01989845
  eigenvalues    EBANDS =       114.15727339
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -601.75070818 eV

  energy without entropy =     -601.73080973  energy(sigma->0) =     -601.74075895


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




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


    POTLOK:  cpu time    0.0053: real time    0.0055
    SETDIJ:  cpu time    0.0032: real time    0.0032
    EDDIAG:  cpu time    0.2671: real time    0.2670
  RMM-DIIS:  cpu time    0.7779: real time    0.7776
    ORTHCH:  cpu time    0.0725: real time    0.0724
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0314: real time    0.0314
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.1585: real time    1.1583

 eigenvalue-minimisations  :  2454
 total energy-change (2. order) : 0.1167065E+01  (-0.1602720E+00)
 number of electron     217.0000003 magnetization 
 augmentation part        5.9295424 magnetization 

 Broyden mixing:
  rms(total) = 0.23326E+00    rms(broyden)= 0.23321E+00
  rms(prec ) = 0.25210E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6301
  2.3660  0.9078  1.6164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -729.44607328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       768.42578801
  PAW double counting   =     19998.23121714   -19981.51808934
  entropy T*S    EENTRO =        -0.01618992
  eigenvalues    EBANDS =       174.09116007
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -600.58364333 eV

  energy without entropy =     -600.56745341  energy(sigma->0) =     -600.57554837


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0032: real time    0.0032
    EDDIAG:  cpu time    0.2662: real time    0.2661
  RMM-DIIS:  cpu time    0.8168: real time    0.8164
    ORTHCH:  cpu time    0.0722: real time    0.0722
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0312: real time    0.0312
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.1963: real time    1.1958

 eigenvalue-minimisations  :  2581
 total energy-change (2. order) : 0.9744791E-02  (-0.4385130E-03)
 number of electron     217.0000003 magnetization 
 augmentation part        5.9234350 magnetization 

 Broyden mixing:
  rms(total) = 0.68545E-01    rms(broyden)= 0.68533E-01
  rms(prec ) = 0.79826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5799
  0.9232  0.9869  2.3371  2.0725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -729.45186246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       768.49956917
  PAW double counting   =     20969.99106976   -20952.83816592
  entropy T*S    EENTRO =        -0.01596426
  eigenvalues    EBANDS =       173.59291119
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -600.57389854 eV

  energy without entropy =     -600.55793428  energy(sigma->0) =     -600.56591641


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




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


    POTLOK:  cpu time    0.0056: real time    0.0056
    SETDIJ:  cpu time    0.0032: real time    0.0032
    EDDIAG:  cpu time    0.2658: real time    0.2657
  RMM-DIIS:  cpu time    0.8437: real time    0.8434
    ORTHCH:  cpu time    0.0720: real time    0.0720
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0310: real time    0.0310
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    1.2228: real time    1.2223

 eigenvalue-minimisations  :  2654
 total energy-change (2. order) : 0.2763570E-02  (-0.4008501E-03)
 number of electron     217.0000003 magnetization 
 augmentation part        5.9264911 magnetization 

 Broyden mixing:
  rms(total) = 0.86320E-02    rms(broyden)= 0.86309E-02
  rms(prec ) = 0.10438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5536
  2.3155  0.9214  1.0080  1.7615  1.7615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -727.44042865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       768.32926394
  PAW double counting   =     21246.08756269   -21228.67708150
  entropy T*S    EENTRO =        -0.01645410
  eigenvalues    EBANDS =       171.49745868
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -600.57113497 eV

  energy without entropy =     -600.55468087  energy(sigma->0) =     -600.56290792


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




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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0032: real time    0.0032
    EDDIAG:  cpu time    0.2656: real time    0.2655
  RMM-DIIS:  cpu time    0.6456: real time    0.6453
    ORTHCH:  cpu time    0.0719: real time    0.0719
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    1.0103: real time    1.0099

 eigenvalue-minimisations  :  1935
 total energy-change (2. order) : 0.7972141E-05  (-0.2297108E-05)
 number of electron     217.0000003 magnetization 
 augmentation part        5.9264911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       734.60068415
  Ewald energy   TEWEN  =     -9484.43570703
  -Hartree energ DENC   =      -727.65523283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       768.35240571
  PAW double counting   =     21225.40580456   -21207.99938677
  entropy T*S    EENTRO =        -0.01642214
  eigenvalues    EBANDS =       171.69316050
  atomic energy  EATOM  =      7919.48356686
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -600.57112700 eV

  energy without entropy =     -600.55470485  energy(sigma->0) =     -600.56291592


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




 the core state eigenenergies are
   1-  1s   -302.0861
   2-  1s   -254.1980
   3-  1s   -253.1383
   4-  1s   -253.0825
   5-  1s   -253.1383
   6-  1s   -254.1980
   7-  1s   -253.1383
   8-  1s   -253.0825
   9-  1s   -252.9365
  10-  1s   -253.0825
  11-  1s   -253.1383
  12-  1s   -252.9650
  13-  1s   -253.1383
  14-  1s   -254.1980
  15-  1s   -253.1383
  16-  1s   -252.9650
  17-  1s   -252.9388
  18-  1s   -252.9650
  19-  1s   -253.1383
  20-  1s   -253.0825
  21-  1s   -252.9365
  22-  1s   -253.0825
  23-  1s   -253.1383
  24-  1s   -252.9650
  25-  1s   -252.9365
  26-  1s   -253.0825
  27-  1s   -252.9365
  28-  1s   -252.8515
  29-  1s   -252.8600
  30-  1s   -252.8515
  31-  1s   -253.1383
  32-  1s   -252.9650
  33-  1s   -252.8600
  34-  1s   -252.8515
  35-  1s   -252.8600
  36-  1s   -252.9650
  37-  1s   -253.1383
  38-  1s   -254.1980
  39-  1s   -253.1383
  40-  1s   -252.9650
  41-  1s   -252.9388
  42-  1s   -252.9650
  43-  1s   -253.1383
  44-  1s   -252.9650
  45-  1s   -252.8600
  46-  1s   -252.8515
  47-  1s   -252.8600
  48-  1s   -252.9650
  49-  1s   -252.9388
  50-  1s   -252.9650
  51-  1s   -252.8600
  52-  1s   -252.9650
  53-  1s   -252.9388
  54-  1s   -252.8779
 
 E-fermi :  13.9693     XC(G=0): -13.5142     alpha+bet :-18.0556


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8464      2.00000
      2      -9.8987      2.00000
      3      -8.6569      2.00000
      4      -8.6569      2.00000
      5      -8.6569      2.00000
      6      -8.5422      2.00000
      7      -8.5422      2.00000
      8      -8.5422      2.00000
      9      -8.4858      2.00000
     10      -7.7360      2.00000
     11      -7.5928      2.00000
     12      -7.5928      2.00000
     13      -7.5928      2.00000
     14      -7.5436      2.00000
     15      -7.5436      2.00000
     16      -5.0110      2.00000
     17      -4.3711      2.00000
     18      -4.3711      2.00000
     19      -4.3711      2.00000
     20      -4.1393      2.00000
     21      -4.1393      2.00000
     22      -4.1393      2.00000
     23      -4.0678      2.00000
     24      -4.0678      2.00000
     25      -4.0589      2.00000
     26      -4.0589      2.00000
     27      -4.0589      2.00000
     28      -1.6479      2.00000
     29      -1.5377      2.00000
     30      -1.5377      2.00000
     31      -1.5377      2.00000
     32      -1.0857      2.00000
     33      -1.0857      2.00000
     34      -1.0857      2.00000
     35      -1.0386      2.00000
     36      -1.0386      2.00000
     37      -0.9927      2.00000
     38      -0.9927      2.00000
     39      -0.9927      2.00000
     40      -0.3000      2.00000
     41      -0.3000      2.00000
     42      -0.3000      2.00000
     43       0.2154      2.00000
     44       0.2538      2.00000
     45       0.2538      2.00000
     46       0.3250      2.00000
     47       0.3250      2.00000
     48       0.3250      2.00000
     49       0.3944      2.00000
     50       0.4049      2.00000
     51       0.4049      2.00000
     52       0.4049      2.00000
     53       0.4610      2.00000
     54       0.4610      2.00000
     55       0.4610      2.00000
     56       0.4962      2.00000
     57       0.4962      2.00000
     58       0.4962      2.00000
     59       0.5230      2.00000
     60       2.5334      2.00000
     61       2.5349      2.00000
     62       2.5349      2.00000
     63       2.5349      2.00000
     64       2.6922      2.00000
     65       2.6922      2.00000
     66       3.7185      2.00000
     67       3.7185      2.00000
     68       3.7185      2.00000
     69       4.3526      2.00000
     70       4.3526      2.00000
     71       4.3526      2.00000
     72       4.4256      2.00000
     73       4.4256      2.00000
     74       4.4256      2.00000
     75       4.4765      2.00000
     76       4.4765      2.00000
     77       4.4765      2.00000
     78       4.9291      2.00000
     79       4.9291      2.00000
     80       4.9291      2.00000
     81       5.0327      2.00000
     82       5.0327      2.00000
     83       5.0327      2.00000
     84       5.0590      2.00000
     85       5.0590      2.00000
     86       5.0773      2.00000
     87       5.1235      2.00000
     88       5.1235      2.00000
     89       5.1235      2.00000
     90       6.9384      2.00000
     91       6.9384      2.00000
     92       6.9384      2.00000
     93       7.3732      2.00000
     94       7.3732      2.00000
     95       7.3732      2.00000
     96       7.3741      2.00000
     97       7.3741      2.00000
     98       7.4907      2.00000
     99       7.4907      2.00000
    100       7.4907      2.00000
    101       7.5032      2.00000
    102       7.5032      2.00000
    103       7.5054      2.00000
    104       7.5054      2.00000
    105       7.5054      2.00000
    106       9.6909      2.00000
    107       9.6909      2.00000
    108       9.6909      2.00000
    109      13.4493      2.00000
    110      13.6624      1.99999
    111      13.6624      1.99999
    112      13.6624      1.99999
    113      13.8436      1.92445
    114      13.8436      1.92445
    115      15.0476      0.00000
    116      15.0477      0.00000
    117      15.0477      0.00000
    118      15.4188      0.00000
    119      15.7760      0.00000
    120      15.7760      0.00000
    121      15.7760      0.00000
    122      15.9426      0.00000
    123      15.9426      0.00000
    124      16.0150      0.00000
    125      16.0150      0.00000
    126      16.0150      0.00000
    127      16.0585      0.00000
    128      16.0585      0.00000
    129      16.0585      0.00000
    130      17.0884      0.00000
    131      17.1870      0.00000
    132      17.1871      0.00000
    133      17.1871      0.00000
    134      17.3862      0.00000
    135      17.3862      0.00000
    136      17.4582      0.00000
    137      17.4582      0.00000
    138      17.4582      0.00000
    139      17.8824      0.00000
    140      17.8824      0.00000
    141      17.8901      0.00000
    142      17.8901      0.00000
    143      17.8901      0.00000
    144      17.9890      0.00000
    145      17.9970      0.00000
    146      17.9970      0.00000
    147      17.9970      0.00000
    148      18.0241      0.00000
    149      18.0241      0.00000
    150      18.0254      0.00000
    151      18.0254      0.00000
    152      18.0254      0.00000
    153      18.3378      0.00000
    154      18.3378      0.00000
    155      18.3378      0.00000
    156      18.4439      0.00000
    157      18.4474      0.00000
    158      18.4474      0.00000
    159      18.4474      0.00000
    160      21.3443      0.00000
    161      21.3443      0.00000
    162      21.3443      0.00000
    163      22.4410      0.00000
    164      22.4410      0.00000
    165      22.4411      0.00000
    166      22.5088      0.00000
    167      22.5380      0.00000
    168      22.5380      0.00000
    169      22.5618      0.00000
    170      22.6127      0.00000
    171      22.6127      0.00000
    172      22.6127      0.00000
    173      22.9729      0.00000
    174      22.9729      0.00000
    175      22.9729      0.00000
    176      23.1782      0.00000
    177      23.1782      0.00000
    178      23.1782      0.00000
    179      23.2159      0.00000
    180      23.2289      0.00000
    181      23.2289      0.00000
    182      23.2316      0.00000
    183      23.2316      0.00000
    184      23.2316      0.00000
    185      23.4887      0.00000
    186      23.4887      0.00000
    187      23.4887      0.00000
    188      23.6696      0.00000
    189      23.6696      0.00000
    190      23.6696      0.00000
    191      23.6761      0.00000
    192      23.6762      0.00000
    193      23.6762      0.00000
    194      23.7357      0.00000
    195      23.7357      0.00000
    196      23.7357      0.00000
    197      24.2010      0.00000
    198      24.4290      0.00000
    199      24.4290      0.00000
    200      24.4290      0.00000
    201      24.6705      0.00000
    202      24.6705      0.00000
    203      24.6705      0.00000
    204      24.6929      0.00000
    205      24.6929      0.00000
    206      24.6929      0.00000
    207      24.7397      0.00000
    208      24.7397      0.00000
    209      24.8231      0.00000
    210      24.8523      0.00000
    211      24.8524      0.00000
    212      24.8524      0.00000
    213      24.8798      0.00000
    214      24.9026      0.00000
    215      24.9026      0.00000
    216      24.9026      0.00000
    217      26.1863      0.00000
    218      26.1863      0.00000
    219      26.1863      0.00000
    220      26.3946      0.00000
    221      26.3946      0.00000
    222      26.4656      0.00000
    223      26.4983      0.00000
    224      26.4983      0.00000
    225      26.4983      0.00000
    226      26.5248      0.00000
    227      26.5248      0.00000
    228      26.5248      0.00000
    229      28.6470      0.00000
    230      30.1014      0.00000
    231      30.2352      0.00000
    232      30.2352      0.00000
    233      30.2352      0.00000
    234      30.3138      0.00000
    235      30.4252      0.00000
    236      30.4252      0.00000
    237      30.4252      0.00000
    238      30.8437      0.00000
    239      30.8602      0.00000
    240      30.8602      0.00000
    241      30.8602      0.00000
    242      30.9565      0.00000
    243      30.9565      0.00000
    244      32.2893      0.00000
    245      32.2893      0.00000
    246      32.2893      0.00000
    247      32.5352      0.00000
    248      32.5572      0.00000
    249      32.5572      0.00000
    250      32.6735      0.00000
    251      32.6735      0.00000
    252      32.7938      0.00000
    253      32.7938      0.00000
    254      32.7938      0.00000
    255      32.8174      0.00000
    256      32.8174      0.00000
    257      32.8174      0.00000
    258      32.8711      0.00000
    259      32.8712      0.00000
    260      32.8712      0.00000
    261      32.9116      0.00000
    262      32.9116      0.00000
    263      32.9117      0.00000
    264      32.9460      0.00000
    265      32.9460      0.00000
    266      33.3291      0.00000
    267      33.3291      0.00000
    268      33.3291      0.00000
    269      33.3359      0.00000
    270      33.3359      0.00000
    271      33.3359      0.00000
    272      33.3439      0.00000
    273      33.3439      0.00000
    274      33.3978      0.00000
    275      33.3978      0.00000
    276      33.3978      0.00000
    277      33.4261      0.00000
    278      33.7809      0.00000
    279      33.7809      0.00000
    280      33.7809      0.00000
    281      34.1831      0.00000
    282      34.1831      0.00000
    283      34.3060      0.00000
    284      34.3060      0.00000
    285      34.3060      0.00000
    286      34.3234      0.00000
    287      34.3291      0.00000
    288      34.3291      0.00000
    289      34.3291      0.00000
    290      34.6217      0.00000
    291      34.6947      0.00000
    292      34.6947      0.00000
    293      34.6947      0.00000
    294      34.7268      0.00000
    295      34.7268      0.00000
    296      34.7268      0.00000
    297      34.7387      0.00000
    298      36.3584      0.00000
    299      36.3588      0.00000
    300      37.0416      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5714      2.00000
      2     -10.4770      2.00000
      3      -9.5684      2.00000
      4      -8.9396      2.00000
      5      -8.9396      2.00000
      6      -8.5903      2.00000
      7      -8.5557      2.00000
      8      -8.5557      2.00000
      9      -7.8713      2.00000
     10      -7.6106      2.00000
     11      -7.6106      2.00000
     12      -6.6934      2.00000
     13      -6.3231      2.00000
     14      -6.0978      2.00000
     15      -6.0978      2.00000
     16      -6.0315      2.00000
     17      -5.9478      2.00000
     18      -5.9478      2.00000
     19      -4.5898      2.00000
     20      -4.2009      2.00000
     21      -4.2009      2.00000
     22      -4.0721      2.00000
     23      -4.0369      2.00000
     24      -3.9569      2.00000
     25      -3.9569      2.00000
     26      -3.9451      2.00000
     27      -3.9451      2.00000
     28      -2.8983      2.00000
     29      -2.0722      2.00000
     30      -2.0722      2.00000
     31      -2.0612      2.00000
     32      -1.7436      2.00000
     33      -1.7436      2.00000
     34      -1.7414      2.00000
     35      -1.5990      2.00000
     36      -1.2962      2.00000
     37      -1.2962      2.00000
     38      -0.9302      2.00000
     39      -0.9302      2.00000
     40      -0.8703      2.00000
     41      -0.5712      2.00000
     42      -0.5711      2.00000
     43      -0.5525      2.00000
     44       0.4331      2.00000
     45       0.6085      2.00000
     46       0.6085      2.00000
     47       0.8529      2.00000
     48       0.8529      2.00000
     49       0.8667      2.00000
     50       1.3384      2.00000
     51       1.3384      2.00000
     52       1.3602      2.00000
     53       1.5091      2.00000
     54       1.5091      2.00000
     55       1.5586      2.00000
     56       1.8109      2.00000
     57       1.8139      2.00000
     58       1.8139      2.00000
     59       2.2155      2.00000
     60       2.5793      2.00000
     61       2.5793      2.00000
     62       2.8581      2.00000
     63       2.8823      2.00000
     64       2.8823      2.00000
     65       3.1688      2.00000
     66       3.1688      2.00000
     67       3.1841      2.00000
     68       3.7241      2.00000
     69       3.7241      2.00000
     70       3.7639      2.00000
     71       4.0332      2.00000
     72       4.1365      2.00000
     73       4.1510      2.00000
     74       4.1510      2.00000
     75       4.2175      2.00000
     76       4.2312      2.00000
     77       4.2312      2.00000
     78       4.2911      2.00000
     79       4.2911      2.00000
     80       4.3139      2.00000
     81       5.1534      2.00000
     82       5.1534      2.00000
     83       5.1673      2.00000
     84       5.3288      2.00000
     85       5.4279      2.00000
     86       5.4279      2.00000
     87       5.4441      2.00000
     88       5.5385      2.00000
     89       5.5385      2.00000
     90       6.0129      2.00000
     91       6.0129      2.00000
     92       6.1969      2.00000
     93       6.4354      2.00000
     94       6.4354      2.00000
     95       6.5372      2.00000
     96       6.9122      2.00000
     97       6.9122      2.00000
     98       6.9455      2.00000
     99       7.1278      2.00000
    100       7.1278      2.00000
    101       7.2219      2.00000
    102       7.2219      2.00000
    103       7.2768      2.00000
    104       7.7408      2.00000
    105       8.1716      2.00000
    106       8.1716      2.00000
    107       9.1645      2.00000
    108       9.1645      2.00000
    109      14.1219      0.03087
    110      14.3568      0.00000
    111      14.3568      0.00000
    112      14.4794      0.00000
    113      14.7641      0.00000
    114      14.7641      0.00000
    115      15.1305      0.00000
    116      15.2007      0.00000
    117      15.2007      0.00000
    118      15.7434      0.00000
    119      15.7434      0.00000
    120      15.8699      0.00000
    121      16.3835      0.00000
    122      16.5304      0.00000
    123      16.5304      0.00000
    124      16.5830      0.00000
    125      16.8291      0.00000
    126      16.8292      0.00000
    127      17.0169      0.00000
    128      17.0169      0.00000
    129      17.1127      0.00000
    130      17.2290      0.00000
    131      17.2291      0.00000
    132      17.3275      0.00000
    133      17.3320      0.00000
    134      17.3320      0.00000
    135      17.4393      0.00000
    136      17.4393      0.00000
    137      17.4780      0.00000
    138      17.6601      0.00000
    139      17.9352      0.00000
    140      17.9511      0.00000
    141      17.9511      0.00000
    142      18.1861      0.00000
    143      18.1861      0.00000
    144      18.2654      0.00000
    145      18.2654      0.00000
    146      18.3704      0.00000
    147      18.5207      0.00000
    148      18.7999      0.00000
    149      19.1344      0.00000
    150      19.1345      0.00000
    151      19.3408      0.00000
    152      19.3792      0.00000
    153      19.3792      0.00000
    154      19.4121      0.00000
    155      19.5191      0.00000
    156      19.5191      0.00000
    157      19.5710      0.00000
    158      19.5845      0.00000
    159      19.5845      0.00000
    160      19.7312      0.00000
    161      19.7357      0.00000
    162      19.7357      0.00000
    163      20.1722      0.00000
    164      20.1722      0.00000
    165      20.3416      0.00000
    166      20.3715      0.00000
    167      20.7877      0.00000
    168      20.7877      0.00000
    169      20.8024      0.00000
    170      20.8024      0.00000
    171      20.8665      0.00000
    172      21.4626      0.00000
    173      21.4626      0.00000
    174      21.4781      0.00000
    175      21.6898      0.00000
    176      21.6898      0.00000
    177      21.6984      0.00000
    178      22.0474      0.00000
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    182      22.6970      0.00000
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    184      23.1458      0.00000
    185      23.1843      0.00000
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    187      23.2625      0.00000
    188      23.3850      0.00000
    189      23.3850      0.00000
    190      23.4538      0.00000
    191      23.6885      0.00000
    192      23.6885      0.00000
    193      23.7234      0.00000
    194      23.8074      0.00000
    195      23.8687      0.00000
    196      23.8687      0.00000
    197      24.0001      0.00000
    198      24.0001      0.00000
    199      24.0421      0.00000
    200      24.0968      0.00000
    201      24.3093      0.00000
    202      24.3625      0.00000
    203      24.3626      0.00000
    204      24.5194      0.00000
    205      24.5194      0.00000
    206      24.5498      0.00000
    207      24.5751      0.00000
    208      24.6023      0.00000
    209      24.6264      0.00000
    210      24.6264      0.00000
    211      24.7104      0.00000
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    213      24.8852      0.00000
    214      24.9411      0.00000
    215      24.9411      0.00000
    216      25.1395      0.00000
    217      27.2322      0.00000
    218      27.2322      0.00000
    219      27.2651      0.00000
    220      27.4770      0.00000
    221      27.4770      0.00000
    222      27.5370      0.00000
    223      27.9746      0.00000
    224      28.0577      0.00000
    225      28.0578      0.00000
    226      29.0476      0.00000
    227      29.2005      0.00000
    228      29.2604      0.00000
    229      29.2604      0.00000
    230      29.9413      0.00000
    231      30.1191      0.00000
    232      30.1254      0.00000
    233      30.1254      0.00000
    234      30.3309      0.00000
    235      30.4120      0.00000
    236      30.4120      0.00000
    237      30.5688      0.00000
    238      30.5688      0.00000
    239      30.5695      0.00000
    240      30.7756      0.00000
    241      30.8130      0.00000
    242      30.8130      0.00000
    243      31.0082      0.00000
    244      31.3485      0.00000
    245      31.4259      0.00000
    246      31.4259      0.00000
    247      31.5895      0.00000
    248      31.5895      0.00000
    249      31.6094      0.00000
    250      31.6161      0.00000
    251      31.6246      0.00000
    252      31.6246      0.00000
    253      31.6506      0.00000
    254      31.6506      0.00000
    255      31.6811      0.00000
    256      32.0556      0.00000
    257      32.0556      0.00000
    258      32.3572      0.00000
    259      32.3572      0.00000
    260      32.3646      0.00000
    261      32.7035      0.00000
    262      32.7035      0.00000
    263      32.9208      0.00000
    264      32.9750      0.00000
    265      32.9750      0.00000
    266      33.0173      0.00000
    267      33.2860      0.00000
    268      33.4201      0.00000
    269      33.4201      0.00000
    270      33.4462      0.00000
    271      33.4462      0.00000
    272      33.8448      0.00000
    273      33.9291      0.00000
    274      33.9292      0.00000
    275      33.9413      0.00000
    276      34.2596      0.00000
    277      34.3078      0.00000
    278      34.3079      0.00000
    279      34.9750      0.00000
    280      34.9753      0.00000
    281      34.9753      0.00000
    282      35.1592      0.00000
    283      35.1592      0.00000
    284      35.2062      0.00000
    285      35.9165      0.00000
    286      35.9893      0.00000
    287      36.0223      0.00000
    288      36.0223      0.00000
    289      36.0834      0.00000
    290      36.0834      0.00000
    291      36.1379      0.00000
    292      36.4108      0.00000
    293      36.4185      0.00000
    294      36.4184      0.00000
    295      36.6700      0.00000
    296      36.6702      0.00000
    297      36.7189      0.00000
    298      37.5649      0.00000
    299      37.6090      0.00000
    300      37.6154      0.00000

 k-point     3 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -11.4817      2.00000
      2     -10.3385      2.00000
      3      -9.5913      2.00000
      4      -9.4700      2.00000
      5      -9.4700      2.00000
      6      -9.3969      2.00000
      7      -7.9292      2.00000
      8      -7.2509      2.00000
      9      -7.2509      2.00000
     10      -7.1214      2.00000
     11      -6.9271      2.00000
     12      -6.8438      2.00000
     13      -6.8438      2.00000
     14      -6.8360      2.00000
     15      -6.2672      2.00000
     16      -5.9789      2.00000
     17      -5.9789      2.00000
     18      -5.8973      2.00000
     19      -5.0566      2.00000
     20      -4.8086      2.00000
     21      -4.7795      2.00000
     22      -4.7795      2.00000
     23      -4.6307      2.00000
     24      -3.1262      2.00000
     25      -2.9114      2.00000
     26      -2.9114      2.00000
     27      -2.6461      2.00000
     28      -2.5800      2.00000
     29      -2.5145      2.00000
     30      -2.5145      2.00000
     31      -2.4260      2.00000
     32      -2.2392      2.00000
     33      -2.0911      2.00000
     34      -2.0911      2.00000
     35      -1.9836      2.00000
     36      -1.6521      2.00000
     37      -1.6225      2.00000
     38      -1.6225      2.00000
     39      -1.5734      2.00000
     40      -1.0865      2.00000
     41       0.0401      2.00000
     42       0.1276      2.00000
     43       0.1276      2.00000
     44       0.3526      2.00000
     45       0.5756      2.00000
     46       0.6649      2.00000
     47       0.6649      2.00000
     48       0.8427      2.00000
     49       1.3726      2.00000
     50       1.3852      2.00000
     51       1.3852      2.00000
     52       1.5352      2.00000
     53       1.7251      2.00000
     54       1.8429      2.00000
     55       1.8429      2.00000
     56       1.9380      2.00000
     57       2.3953      2.00000
     58       2.6668      2.00000
     59       2.6668      2.00000
     60       2.9522      2.00000
     61       3.0203      2.00000
     62       3.0690      2.00000
     63       3.0690      2.00000
     64       3.1332      2.00000
     65       3.1511      2.00000
     66       3.1769      2.00000
     67       3.1769      2.00000
     68       3.2039      2.00000
     69       3.3475      2.00000
     70       3.3577      2.00000
     71       3.3577      2.00000
     72       3.3769      2.00000
     73       3.4920      2.00000
     74       3.4920      2.00000
     75       4.4320      2.00000
     76       4.5356      2.00000
     77       4.5356      2.00000
     78       4.6587      2.00000
     79       4.9970      2.00000
     80       4.9970      2.00000
     81       5.0461      2.00000
     82       5.2127      2.00000
     83       5.2653      2.00000
     84       5.2653      2.00000
     85       5.3909      2.00000
     86       5.3980      2.00000
     87       5.6709      2.00000
     88       5.8350      2.00000
     89       5.8351      2.00000
     90       5.8966      2.00000
     91       6.0517      2.00000
     92       6.0517      2.00000
     93       6.1070      2.00000
     94       6.1496      2.00000
     95       6.1838      2.00000
     96       6.1838      2.00000
     97       6.2477      2.00000
     98       6.2547      2.00000
     99       6.2547      2.00000
    100       6.2938      2.00000
    101       6.2964      2.00000
    102       8.0066      2.00000
    103       8.0067      2.00000
    104       8.2607      2.00000
    105       8.2695      2.00000
    106       8.3571      2.00000
    107       8.3571      2.00000
    108       8.6475      2.00000
    109      13.8520      1.90289
    110      14.0083      0.58114
    111      14.7757      0.00000
    112      14.9350      0.00000
    113      15.2496      0.00000
    114      15.2497      0.00000
    115      15.3496      0.00000
    116      15.6056      0.00000
    117      16.1002      0.00000
    118      16.1528      0.00000
    119      16.2035      0.00000
    120      16.2035      0.00000
    121      16.4618      0.00000
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    123      16.5020      0.00000
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    127      16.9206      0.00000
    128      17.1889      0.00000
    129      17.2375      0.00000
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    131      17.2919      0.00000
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    133      17.3605      0.00000
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    135      17.7309      0.00000
    136      18.0854      0.00000
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    146      18.6798      0.00000
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    150      18.8377      0.00000
    151      19.0121      0.00000
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    256      31.8352      0.00000
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    300      38.3771      0.00000

 k-point     4 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -11.2773      2.00000
      2     -10.4818      2.00000
      3     -10.3257      2.00000
      4      -9.5397      2.00000
      5      -9.3598      2.00000
      6      -8.3638      2.00000
      7      -8.0053      2.00000
      8      -7.7535      2.00000
      9      -7.6903      2.00000
     10      -7.6691      2.00000
     11      -6.8871      2.00000
     12      -6.7826      2.00000
     13      -6.1769      2.00000
     14      -5.7883      2.00000
     15      -5.7018      2.00000
     16      -5.5987      2.00000
     17      -5.5694      2.00000
     18      -5.5609      2.00000
     19      -5.3319      2.00000
     20      -5.2316      2.00000
     21      -5.1684      2.00000
     22      -5.1475      2.00000
     23      -4.3842      2.00000
     24      -4.2529      2.00000
     25      -3.5338      2.00000
     26      -3.3919      2.00000
     27      -3.3526      2.00000
     28      -3.2902      2.00000
     29      -2.9142      2.00000
     30      -2.7192      2.00000
     31      -2.3578      2.00000
     32      -2.1895      2.00000
     33      -2.0212      2.00000
     34      -1.9626      2.00000
     35      -1.3213      2.00000
     36      -1.1661      2.00000
     37      -1.0553      2.00000
     38      -0.9398      2.00000
     39      -0.8756      2.00000
     40      -0.5051      2.00000
     41      -0.4919      2.00000
     42      -0.3840      2.00000
     43      -0.0869      2.00000
     44       0.0405      2.00000
     45       0.5163      2.00000
     46       0.7018      2.00000
     47       0.9168      2.00000
     48       1.0042      2.00000
     49       1.1028      2.00000
     50       1.1350      2.00000
     51       1.6972      2.00000
     52       1.8759      2.00000
     53       1.9607      2.00000
     54       2.1247      2.00000
     55       2.3147      2.00000
     56       2.3151      2.00000
     57       2.3460      2.00000
     58       2.3774      2.00000
     59       2.5111      2.00000
     60       2.6025      2.00000
     61       2.6918      2.00000
     62       2.7799      2.00000
     63       2.9366      2.00000
     64       3.4636      2.00000
     65       3.4680      2.00000
     66       3.5809      2.00000
     67       3.7865      2.00000
     68       3.8649      2.00000
     69       3.8970      2.00000
     70       3.9550      2.00000
     71       3.9616      2.00000
     72       3.9927      2.00000
     73       4.0131      2.00000
     74       4.0688      2.00000
     75       4.1033      2.00000
     76       4.1133      2.00000
     77       4.1485      2.00000
     78       4.1658      2.00000
     79       4.1795      2.00000
     80       4.1839      2.00000
     81       4.8013      2.00000
     82       4.8295      2.00000
     83       4.9620      2.00000
     84       5.0959      2.00000
     85       5.1647      2.00000
     86       5.4014      2.00000
     87       5.4334      2.00000
     88       5.4903      2.00000
     89       5.5454      2.00000
     90       5.5530      2.00000
     91       5.6218      2.00000
     92       5.6330      2.00000
     93       6.1543      2.00000
     94       6.2317      2.00000
     95       6.2744      2.00000
     96       6.4381      2.00000
     97       6.4585      2.00000
     98       6.4597      2.00000
     99       6.5668      2.00000
    100       6.9737      2.00000
    101       7.0702      2.00000
    102       7.2417      2.00000
    103       7.3116      2.00000
    104       7.3705      2.00000
    105       7.4535      2.00000
    106       8.0628      2.00000
    107       8.1210      2.00000
    108       9.0964      2.00000
    109      14.3649      0.00000
    110      14.8780      0.00000
    111      15.3065      0.00000
    112      15.3427      0.00000
    113      15.3497      0.00000
    114      15.6169      0.00000
    115      15.7479      0.00000
    116      15.8256      0.00000
    117      15.8989      0.00000
    118      15.9127      0.00000
    119      16.0961      0.00000
    120      16.4365      0.00000
    121      16.5819      0.00000
    122      16.6066      0.00000
    123      16.7380      0.00000
    124      16.7425      0.00000
    125      16.8331      0.00000
    126      16.8564      0.00000
    127      17.0456      0.00000
    128      17.1522      0.00000
    129      17.2642      0.00000
    130      17.3443      0.00000
    131      17.4066      0.00000
    132      17.5762      0.00000
    133      17.6140      0.00000
    134      17.6993      0.00000
    135      17.7249      0.00000
    136      17.7850      0.00000
    137      17.8202      0.00000
    138      17.9893      0.00000
    139      18.1278      0.00000
    140      18.2051      0.00000
    141      18.4813      0.00000
    142      18.5420      0.00000
    143      18.7049      0.00000
    144      18.8029      0.00000
    145      18.8890      0.00000
    146      18.9053      0.00000
    147      19.0013      0.00000
    148      19.0267      0.00000
    149      19.0542      0.00000
    150      19.0705      0.00000
    151      19.2278      0.00000
    152      19.2386      0.00000
    153      19.3226      0.00000
    154      19.3517      0.00000
    155      19.3834      0.00000
    156      19.4139      0.00000
    157      19.5352      0.00000
    158      19.5539      0.00000
    159      19.5678      0.00000
    160      19.6085      0.00000
    161      19.7740      0.00000
    162      19.7946      0.00000
    163      19.9388      0.00000
    164      19.9957      0.00000
    165      20.0444      0.00000
    166      20.2455      0.00000
    167      20.3154      0.00000
    168      20.4951      0.00000
    169      20.8107      0.00000
    170      20.9304      0.00000
    171      21.1549      0.00000
    172      21.2817      0.00000
    173      21.2993      0.00000
    174      21.5417      0.00000
    175      21.6509      0.00000
    176      21.6767      0.00000
    177      21.7891      0.00000
    178      21.8062      0.00000
    179      21.8895      0.00000
    180      21.8906      0.00000
    181      21.9262      0.00000
    182      21.9342      0.00000
    183      21.9640      0.00000
    184      21.9799      0.00000
    185      21.9993      0.00000
    186      22.1129      0.00000
    187      22.1230      0.00000
    188      22.1452      0.00000
    189      22.2182      0.00000
    190      22.2655      0.00000
    191      22.3387      0.00000
    192      22.3485      0.00000
    193      22.4398      0.00000
    194      22.4463      0.00000
    195      22.8332      0.00000
    196      22.8834      0.00000
    197      23.2744      0.00000
    198      23.4151      0.00000
    199      23.4633      0.00000
    200      23.5645      0.00000
    201      23.9961      0.00000
    202      24.0313      0.00000
    203      24.2197      0.00000
    204      24.2491      0.00000
    205      24.3536      0.00000
    206      24.5247      0.00000
    207      24.5353      0.00000
    208      24.5967      0.00000
    209      24.6058      0.00000
    210      24.6146      0.00000
    211      25.0428      0.00000
    212      25.1413      0.00000
    213      25.6128      0.00000
    214      25.6471      0.00000
    215      25.7913      0.00000
    216      26.0539      0.00000
    217      28.4135      0.00000
    218      28.4982      0.00000
    219      28.6500      0.00000
    220      28.7294      0.00000
    221      28.9781      0.00000
    222      29.3600      0.00000
    223      29.3854      0.00000
    224      29.4609      0.00000
    225      29.5350      0.00000
    226      29.5835      0.00000
    227      29.6681      0.00000
    228      29.7399      0.00000
    229      29.8418      0.00000
    230      29.8543      0.00000
    231      29.9113      0.00000
    232      29.9387      0.00000
    233      29.9577      0.00000
    234      30.0023      0.00000
    235      30.0657      0.00000
    236      30.1512      0.00000
    237      30.1668      0.00000
    238      30.2305      0.00000
    239      30.3134      0.00000
    240      30.3237      0.00000
    241      30.3538      0.00000
    242      30.5064      0.00000
    243      30.5579      0.00000
    244      30.8062      0.00000
    245      30.8405      0.00000
    246      30.8862      0.00000
    247      31.0188      0.00000
    248      31.0908      0.00000
    249      31.1685      0.00000
    250      31.2362      0.00000
    251      31.3454      0.00000
    252      31.4388      0.00000
    253      31.4601      0.00000
    254      31.7969      0.00000
    255      31.8127      0.00000
    256      31.8606      0.00000
    257      32.0170      0.00000
    258      32.1753      0.00000
    259      32.3324      0.00000
    260      32.3912      0.00000
    261      32.4643      0.00000
    262      32.5035      0.00000
    263      32.5191      0.00000
    264      32.8478      0.00000
    265      32.8788      0.00000
    266      33.0341      0.00000
    267      33.0437      0.00000
    268      33.1220      0.00000
    269      33.1461      0.00000
    270      33.7892      0.00000
    271      33.7991      0.00000
    272      33.8921      0.00000
    273      34.4959      0.00000
    274      34.5449      0.00000
    275      34.8535      0.00000
    276      34.8786      0.00000
    277      35.1158      0.00000
    278      35.1341      0.00000
    279      35.1702      0.00000
    280      35.2039      0.00000
    281      35.2265      0.00000
    282      35.3081      0.00000
    283      35.4535      0.00000
    284      35.5326      0.00000
    285      35.6010      0.00000
    286      35.6177      0.00000
    287      36.6657      0.00000
    288      36.6779      0.00000
    289      37.2660      0.00000
    290      37.3390      0.00000
    291      37.6954      0.00000
    292      37.7583      0.00000
    293      37.7730      0.00000
    294      37.8179      0.00000
    295      37.9082      0.00000
    296      37.9457      0.00000
    297      38.4251      0.00000
    298      38.5006      0.00000
    299      38.5814      0.00000
    300      38.6154      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
  9.395  12.601   0.000   0.000   0.000  -0.000  -0.000  -0.000
 12.601  16.900   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -4.877  -0.000  -0.000   9.700   0.000   0.000
  0.000   0.000  -0.000  -4.877  -0.000   0.000   9.700   0.000
  0.000   0.000  -0.000  -0.000  -4.877   0.000   0.000   9.700
 -0.000  -0.000   9.700   0.000   0.000 -22.297  -0.000  -0.000
 -0.000  -0.000   0.000   9.700   0.000  -0.000 -22.297  -0.000
 -0.000  -0.000   0.000   0.000   9.700  -0.000  -0.000 -22.297
 total augmentation occupancy for first ion, spin component:           1
  7.613  -8.227  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -8.227   9.224  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.723   0.000   0.000  -0.048   0.000   0.000
 -0.000   0.000   0.000   1.723   0.000  -0.000  -0.048   0.000
 -0.000   0.000  -0.000   0.000   1.723   0.000  -0.000  -0.048
 -0.000  -0.000  -0.048   0.000   0.000   0.006  -0.000  -0.000
 -0.000   0.000  -0.000  -0.048   0.000   0.000   0.006  -0.000
  0.000  -0.000   0.000  -0.000  -0.048  -0.000  -0.000   0.006


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


    CHARGE:  cpu time    0.0311: real time    0.0311
    FORLOC:  cpu time    0.0064: real time    0.0064
    FORNL :  cpu time    0.4514: real time    0.4512
    STRESS:  cpu time    1.3201: real time    1.3196
    FORCOR:  cpu time    0.0103: real time    0.0103
    FORHAR:  cpu time    0.0092: real time    0.0092
    MIXING:  cpu time    0.0008: real time    0.0008
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   734.60068   734.60068   734.60068
  Ewald   -3161.49719 -3161.49719 -3161.49719    -0.00000    -0.00000    -0.00000
  Hartree   242.55649   242.55649   242.55649     0.00000     0.00000     0.00000
  E(xc)    -816.66758  -816.66758  -816.66758    -0.00001    -0.00001    -0.00001
  Local    -354.65582  -354.65582  -354.65582     0.00736     0.00736     0.00736
  n-local  -129.33100  -126.60953  -129.33099     0.83343    -0.83367    -2.15851
  augment    -5.57014    -5.57014    -5.57014    -0.00094    -0.00094    -0.00094
  Kinetic  3470.90086  3438.58698  3470.90081    -6.38133     6.38407    16.06511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.52785   -29.52785   -29.52785    -0.00000    -0.00000    -0.00000
  in kB    -154.42914  -154.42914  -154.42914    -0.00000    -0.00000    -0.00000
  external pressure =     -154.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      306.35
      direct lattice vectors                 reciprocal lattice vectors
     5.350500000  5.350500000  0.000000000     0.093449210  0.093449210 -0.093449210
     0.000000000  5.350500000  5.350500000    -0.093449210  0.093449210  0.093449210
     5.350500000  0.000000000  5.350500000     0.093449210 -0.093449210  0.093449210

  length of vectors
     7.566749665  7.566749665  7.566749665     0.161858780  0.161858780  0.161858780


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.127E-05 -.133E-05 -.127E-05   0.282E-12 0.237E-12 0.277E-12   -.208E-16 -.204E-16 -.139E-16   0.115E-06 0.115E-06 0.115E-06
   -.970E+01 -.970E+01 -.970E+01   0.132E+02 0.132E+02 0.132E+02   -.309E+01 -.309E+01 -.309E+01   -.543E-02 -.543E-02 -.543E-02
   -.437E+01 -.865E+00 -.437E+01   0.489E+01 -.180E-10 0.489E+01   -.661E+00 0.492E+00 -.661E+00   -.196E-02 -.225E-02 -.196E-02
   -.306E-04 -.197E-01 -.306E-04   -.112E-11 0.611E+00 -.114E-11   0.694E-17 -.254E+00 0.694E-17   0.955E-07 0.227E-03 0.955E-07
   0.437E+01 -.865E+00 0.437E+01   -.489E+01 -.155E-10 -.489E+01   0.661E+00 0.492E+00 0.661E+00   0.196E-02 -.225E-02 0.196E-02
   0.970E+01 -.970E+01 0.970E+01   -.132E+02 0.132E+02 -.132E+02   0.309E+01 -.309E+01 0.309E+01   0.543E-02 -.543E-02 0.543E-02
   -.865E+00 -.437E+01 -.437E+01   -.180E-10 0.489E+01 0.489E+01   0.492E+00 -.661E+00 -.661E+00   -.225E-02 -.196E-02 -.196E-02
   -.197E-01 -.308E-04 -.307E-04   0.611E+00 -.113E-11 -.107E-11   -.254E+00 0.139E-16 0.104E-16   0.227E-03 0.955E-07 0.955E-07
   -.758E-01 -.758E-01 0.759E-01   -.101E+00 -.101E+00 0.101E+00   0.113E+00 0.113E+00 -.113E+00   -.651E-03 -.651E-03 0.651E-03
   0.125E-04 0.126E-04 0.197E-01   0.126E-11 0.129E-11 -.611E+00   0.520E-17 0.171E-16 0.254E+00   -.233E-06 -.233E-06 -.227E-03
   0.437E+01 -.437E+01 0.865E+00   -.489E+01 0.489E+01 0.168E-10   0.661E+00 -.661E+00 -.492E+00   0.196E-02 -.196E-02 0.225E-02
   0.126E+01 -.356E+01 -.126E+01   -.118E+01 0.404E+01 0.118E+01   -.230E-01 -.369E+00 0.230E-01   0.157E-02 -.106E-02 -.157E-02
   -.865E+00 0.437E+01 0.437E+01   -.156E-10 -.489E+01 -.489E+01   0.492E+00 0.661E+00 0.661E+00   -.225E-02 0.196E-02 0.196E-02
   -.970E+01 0.970E+01 0.970E+01   0.132E+02 -.132E+02 -.132E+02   -.309E+01 0.309E+01 0.309E+01   -.543E-02 0.543E-02 0.543E-02
   -.437E+01 0.437E+01 0.865E+00   0.489E+01 -.489E+01 0.168E-10   -.661E+00 0.661E+00 -.492E+00   -.196E-02 0.196E-02 0.225E-02
   -.356E+01 0.126E+01 -.126E+01   0.404E+01 -.118E+01 0.118E+01   -.369E+00 -.230E-01 0.230E-01   -.106E-02 0.157E-02 -.157E-02
   -.192E+00 -.192E+00 0.192E+00   0.101E+00 0.101E+00 -.101E+00   0.447E-01 0.447E-01 -.447E-01   0.788E-03 0.788E-03 -.788E-03
   0.126E+01 0.126E+01 0.356E+01   -.118E+01 -.118E+01 -.404E+01   -.230E-01 -.230E-01 0.369E+00   0.157E-02 0.157E-02 0.106E-02
   -.437E+01 -.437E+01 -.865E+00   0.489E+01 0.489E+01 -.179E-10   -.661E+00 -.661E+00 0.492E+00   -.196E-02 -.196E-02 -.225E-02
   -.307E-04 -.308E-04 -.197E-01   -.112E-11 -.118E-11 0.611E+00   0.139E-16 0.156E-16 -.254E+00   0.955E-07 0.955E-07 0.227E-03
   0.759E-01 -.758E-01 -.758E-01   0.101E+00 -.101E+00 -.101E+00   -.113E+00 0.113E+00 0.113E+00   0.651E-03 -.651E-03 -.651E-03
   0.197E-01 0.126E-04 0.125E-04   -.611E+00 0.122E-11 0.125E-11   0.254E+00 0.867E-17 0.104E-16   -.227E-03 -.233E-06 -.233E-06
   0.865E+00 -.437E+01 0.437E+01   0.169E-10 0.489E+01 -.489E+01   -.492E+00 -.661E+00 0.661E+00   0.225E-02 -.196E-02 0.196E-02
   -.126E+01 -.356E+01 0.126E+01   0.118E+01 0.404E+01 -.118E+01   0.230E-01 -.369E+00 -.230E-01   -.157E-02 -.106E-02 0.157E-02
   -.758E-01 0.759E-01 -.758E-01   -.101E+00 0.101E+00 -.101E+00   0.113E+00 -.113E+00 0.113E+00   -.651E-03 0.651E-03 -.651E-03
   0.124E-04 0.197E-01 0.124E-04   0.124E-11 -.611E+00 0.125E-11   0.694E-17 0.254E+00 0.208E-16   -.233E-06 -.227E-03 -.233E-06
   0.758E-01 0.758E-01 0.758E-01   0.101E+00 0.101E+00 0.101E+00   -.113E+00 -.113E+00 -.113E+00   0.651E-03 0.651E-03 0.651E-03
   -.362E+00 -.362E+00 -.362E+00   0.474E+00 0.474E+00 0.474E+00   -.108E+00 -.108E+00 -.108E+00   0.806E-03 0.806E-03 0.806E-03
   -.123E-04 -.225E+01 -.123E-04   -.123E-11 0.246E+01 -.122E-11   -.347E-17 -.186E+00 -.347E-17   0.281E-07 0.420E-03 0.281E-07
   0.362E+00 -.362E+00 0.362E+00   -.474E+00 0.474E+00 -.474E+00   0.108E+00 -.108E+00 0.108E+00   -.807E-03 0.807E-03 -.807E-03
   -.437E+01 0.865E+00 0.437E+01   0.489E+01 0.169E-10 -.489E+01   -.661E+00 -.492E+00 0.661E+00   -.196E-02 0.225E-02 0.196E-02
   -.356E+01 -.126E+01 0.126E+01   0.404E+01 0.118E+01 -.118E+01   -.369E+00 0.230E-01 -.230E-01   -.106E-02 -.157E-02 0.157E-02
   -.225E+01 -.123E-04 -.123E-04   0.246E+01 -.117E-11 -.126E-11   -.186E+00 -.520E-17 0.867E-17   0.420E-03 0.281E-07 0.281E-07
   -.362E+00 0.362E+00 0.362E+00   0.474E+00 -.474E+00 -.474E+00   -.108E+00 0.108E+00 0.108E+00   0.807E-03 -.807E-03 -.807E-03
   0.115E-04 0.115E-04 0.225E+01   0.110E-11 0.113E-11 -.246E+01   -.104E-16 -.781E-17 0.186E+00   0.993E-07 0.993E-07 -.420E-03
   -.126E+01 -.126E+01 0.356E+01   0.118E+01 0.118E+01 -.404E+01   0.230E-01 0.230E-01 0.369E+00   -.157E-02 -.157E-02 0.106E-02
   0.437E+01 0.437E+01 -.865E+00   -.489E+01 -.489E+01 -.156E-10   0.661E+00 0.661E+00 0.492E+00   0.196E-02 0.196E-02 -.225E-02
   0.970E+01 0.970E+01 -.970E+01   -.132E+02 -.132E+02 0.132E+02   0.309E+01 0.309E+01 -.309E+01   0.543E-02 0.543E-02 -.543E-02
   0.865E+00 0.437E+01 -.437E+01   0.168E-10 -.489E+01 0.489E+01   -.492E+00 0.661E+00 -.661E+00   0.225E-02 0.196E-02 -.196E-02
   -.126E+01 0.126E+01 -.356E+01   0.118E+01 -.118E+01 0.404E+01   0.230E-01 -.230E-01 -.369E+00   -.157E-02 0.157E-02 -.106E-02
   0.192E+00 -.192E+00 -.192E+00   -.101E+00 0.101E+00 0.101E+00   -.447E-01 0.447E-01 0.447E-01   -.788E-03 0.788E-03 0.788E-03
   0.356E+01 0.126E+01 0.126E+01   -.404E+01 -.118E+01 -.118E+01   0.369E+00 -.230E-01 -.230E-01   0.106E-02 0.157E-02 0.157E-02
   0.437E+01 0.865E+00 -.437E+01   -.489E+01 0.168E-10 0.489E+01   0.661E+00 -.492E+00 -.661E+00   0.196E-02 0.225E-02 -.196E-02
   0.126E+01 -.126E+01 -.356E+01   -.118E+01 0.118E+01 0.404E+01   -.230E-01 0.230E-01 -.369E+00   0.157E-02 -.157E-02 -.106E-02
   -.123E-04 -.123E-04 -.225E+01   -.126E-11 -.126E-11 0.246E+01   -.694E-17 0.434E-18 -.186E+00   0.281E-07 0.281E-07 0.420E-03
   0.362E+00 0.362E+00 -.362E+00   -.474E+00 -.474E+00 0.474E+00   0.108E+00 0.108E+00 -.108E+00   -.807E-03 -.807E-03 0.807E-03
   0.225E+01 0.115E-04 0.115E-04   -.246E+01 0.112E-11 0.106E-11   0.186E+00 -.651E-17 -.104E-16   -.420E-03 0.993E-07 0.993E-07
   0.356E+01 -.126E+01 -.126E+01   -.404E+01 0.118E+01 0.118E+01   0.369E+00 0.230E-01 0.230E-01   0.106E-02 -.157E-02 -.157E-02
   -.192E+00 0.192E+00 -.192E+00   0.101E+00 -.101E+00 0.101E+00   0.447E-01 -.447E-01 0.447E-01   0.788E-03 -.788E-03 0.788E-03
   0.126E+01 0.356E+01 0.126E+01   -.118E+01 -.404E+01 -.118E+01   -.230E-01 0.369E+00 -.230E-01   0.157E-02 0.106E-02 0.157E-02
   0.115E-04 0.225E+01 0.115E-04   0.112E-11 -.246E+01 0.112E-11   -.694E-17 0.186E+00 -.173E-16   0.993E-07 -.420E-03 0.993E-07
   -.126E+01 0.356E+01 -.126E+01   0.118E+01 -.404E+01 0.118E+01   0.230E-01 0.369E+00 0.230E-01   -.157E-02 0.106E-02 -.157E-02
   0.192E+00 0.192E+00 0.192E+00   -.101E+00 -.101E+00 -.101E+00   -.447E-01 -.447E-01 -.447E-01   -.787E-03 -.787E-03 -.787E-03
   0.701E-05 0.700E-05 0.701E-05   -.114E-12 -.923E-13 -.149E-12   -.694E-17 -.176E-16 -.347E-17   -.972E-07 -.972E-07 -.972E-07
 -----------------------------------------------------------------------------------------------
   0.469E-04 0.469E-04 0.469E-04   -.137E-12 0.267E-13 -.192E-12   0.121E-14 0.760E-15 -.517E-15   -.257E-06 -.257E-06 -.257E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.89175      0.89175      0.89175         0.433117      0.433117      0.433117
      1.78350      0.00000      1.78350        -0.140244     -0.375162     -0.140244
      2.67525      0.89175      2.67525        -0.000000      0.336664     -0.000000
      3.56700      0.00000      3.56700         0.140244     -0.375162      0.140244
      4.45875      0.89175      4.45875        -0.433117      0.433117     -0.433117
      0.00000      1.78350      1.78350        -0.375162     -0.140244     -0.140244
      0.89175      2.67525      2.67525         0.336664     -0.000000     -0.000000
      1.78350      1.78350      3.56700        -0.065042     -0.065042      0.065042
      2.67525      2.67525      4.45875        -0.000000     -0.000000     -0.336664
      3.56700      1.78350      5.35050         0.140244     -0.140244      0.375162
      4.45875      2.67525      6.24225         0.064957      0.106258     -0.064957
      0.00000      3.56700      3.56700        -0.375162      0.140244      0.140244
      0.89175      4.45875      4.45875         0.433117     -0.433117     -0.433117
      1.78350      3.56700      5.35050        -0.140244      0.140244      0.375162
      2.67525      4.45875      6.24225         0.106258      0.064957     -0.064957
      3.56700      3.56700      7.13400        -0.044963     -0.044963      0.044963
      4.45875      4.45875      8.02575         0.064957      0.064957     -0.106258
      1.78350      1.78350      0.00000        -0.140244     -0.140244     -0.375162
      2.67525      2.67525      0.89175        -0.000000     -0.000000      0.336664
      3.56700      1.78350      1.78350         0.065042     -0.065042     -0.065042
      4.45875      2.67525      2.67525        -0.336664     -0.000000     -0.000000
      5.35050      1.78350      3.56700         0.375162     -0.140244      0.140244
      6.24225      2.67525      4.45875        -0.064957      0.106258      0.064957
      1.78350      3.56700      1.78350        -0.065042      0.065042     -0.065042
      2.67525      4.45875      2.67525        -0.000000     -0.336664     -0.000000
      3.56700      3.56700      3.56700         0.065042      0.065042      0.065042
      4.45875      4.45875      4.45875         0.004905      0.004905      0.004905
      5.35050      3.56700      5.35050        -0.000000      0.029968     -0.000000
      6.24225      4.45875      6.24225        -0.004905      0.004905     -0.004905
      1.78350      5.35050      3.56700        -0.140244      0.375162      0.140244
      2.67525      6.24225      4.45875         0.106258     -0.064957      0.064957
      3.56700      5.35050      5.35050         0.029968     -0.000000     -0.000000
      4.45875      6.24225      6.24225         0.004905     -0.004905     -0.004905
      5.35050      5.35050      7.13400        -0.000000     -0.000000     -0.029968
      6.24225      6.24225      8.02575        -0.064957     -0.064957     -0.106258
      3.56700      3.56700      0.00000         0.140244      0.140244     -0.375162
      4.45875      4.45875      0.89175        -0.433117     -0.433117      0.433117
      5.35050      3.56700      1.78350         0.375162      0.140244     -0.140244
      6.24225      4.45875      2.67525        -0.064957      0.064957      0.106258
      7.13400      3.56700      3.56700         0.044963     -0.044963     -0.044963
      8.02575      4.45875      4.45875        -0.106258      0.064957      0.064957
      3.56700      5.35050      1.78350         0.140244      0.375162     -0.140244
      4.45875      6.24225      2.67525         0.064957     -0.064957      0.106258
      5.35050      5.35050      3.56700        -0.000000     -0.000000      0.029968
      6.24225      6.24225      4.45875        -0.004905     -0.004905      0.004905
      7.13400      5.35050      5.35050        -0.029968     -0.000000     -0.000000
      8.02575      6.24225      6.24225        -0.106258     -0.064957     -0.064957
      3.56700      7.13400      3.56700        -0.044963      0.044963     -0.044963
      4.45875      8.02575      4.45875         0.064957     -0.106258      0.064957
      5.35050      7.13400      5.35050        -0.000000     -0.029968     -0.000000
      6.24225      8.02575      6.24225        -0.064957     -0.106258     -0.064957
      7.13400      7.13400      7.13400         0.044963      0.044963      0.044963
      8.02575      8.02575      8.02575        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000047      0.000047      0.000047


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -600.57112700 eV

  energy  without entropy=     -600.55470485  energy(sigma->0) =     -600.56291592
 


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


    POTLOK:  cpu time    0.0094: real time    0.0094


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


 writing wavefunctions
     LOOP+:  cpu time   19.2567: real time   19.8056

  frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
     E(ev)      X         Y         Z        XY        YZ        ZX
  --------------------------------------------------------------------------------------------------------------
  243.589609    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  243.677317    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  243.765024    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  243.852731    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  243.940439    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.028146    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.115853    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.203561    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.291268    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.378975    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.466682    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.554390    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.642097    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.729804    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.817512    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.905219    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.992926    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.080634    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.168341    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.256048    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.343756    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.431463    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.519170    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.606877    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.694585    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.782292    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.869999    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.957707    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.045414    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.133121    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.220829    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.308536    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.396243    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.483951    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.571658    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.659365    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.747073    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.834780    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.922487    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.010194    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.097902    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.185609    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.273316    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.361024    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.448731    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.536438    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.624146    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.711853    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.799560    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.887268    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.974975    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.062682    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.150390    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.238097    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.325804    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.413511    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.501219    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.588926    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.676633    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.764341    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.852048    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.939755    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.027463    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.115170    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.202877    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.290585    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.378292    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.465999    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.553707    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.641414    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.729121    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.816828    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.904536    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.992243    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.079950    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.167658    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.255365    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.343072    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.430780    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.518487    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.606194    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.693902    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.781609    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.869316    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.957024    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.044731    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.132438    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.220145    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.307853    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.395560    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.483267    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.570975    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.658682    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.746389    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.834097    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.921804    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.009511    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.097219    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.184926    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.272633    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.360340    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.448048    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.535755    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.623462    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.711170    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.798877    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.886584    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.974292    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.061999    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.149706    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.237414    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.325121    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.412828    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.500536    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.588243    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.675950    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.763657    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.851365    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.939072    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.026779    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.114487    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.202194    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.289901    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.377609    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.465316    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.553023    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.640731    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.728438    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.816145    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.903853    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.991560    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.079267    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.166974    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.254682    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.342389    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.430096    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.517804    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.605511    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.693218    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.780926    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.868633    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  255.956340    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  256.044048    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  256.131755    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  256.219462    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
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  320.596629    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  320.684336    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  320.772044    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  320.859751    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  320.947458    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.035166    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.122873    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.210580    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.298287    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.385995    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.473702    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.561409    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.649117    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.736824    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.824531    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.912239    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  321.999946    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.087653    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.175361    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.263068    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.350775    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.438483    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.526190    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.613897    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.701604    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.789312    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.877019    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  322.964726    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.052434    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.140141    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.227848    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.315556    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.403263    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.490970    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.578678    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.666385    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.754092    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.841800    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  323.929507    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.017214    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.104921    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.192629    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.280336    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.368043    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.455751    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.543458    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.631165    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.718873    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.806580    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.894287    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  324.981995    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.069702    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.157409    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.245116    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.332824    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.420531    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.508238    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.595946    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.683653    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.771360    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.859068    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  325.946775    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.034482    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.122190    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.209897    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.297604    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.385312    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.473019    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.560726    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.648433    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.736141    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.823848    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.911555    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  326.999263    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.086970    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.174677    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.262385    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.350092    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.437799    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.525507    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.613214    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.700921    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.788629    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.876336    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  327.964043    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.051750    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.139458    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.227165    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.314872    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.402580    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.490287    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.577994    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.665702    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.753409    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.841116    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  328.928824    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.016531    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.104238    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.191946    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.279653    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.367360    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.455067    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.542775    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.630482    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.718189    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.805897    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.893604    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  329.981311    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.069019    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.156726    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.244433    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.332141    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.419848    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.507555    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.595263    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.682970    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.770677    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.858384    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  330.946092    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  331.033799    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  331.121506    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  331.209214    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000

  frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
     E(ev)        X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------------------------------------
  243.589609    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  243.677317    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  243.765024    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  243.852731    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  243.940439    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.028146    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.115853    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.203561    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.291268    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.378975    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.466682    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.554390    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.642097    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.729804    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.817512    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.905219    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  244.992926    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.080634    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.168341    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.256048    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.343756    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.431463    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.519170    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.606877    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.694585    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.782292    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.869999    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  245.957707    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.045414    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.133121    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.220829    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.308536    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.396243    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.483951    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.571658    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.659365    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.747073    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.834780    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  246.922487    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.010194    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.097902    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.185609    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.273316    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.361024    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.448731    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.536438    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.624146    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.711853    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.799560    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.887268    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  247.974975    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.062682    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.150390    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.238097    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.325804    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.413511    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.501219    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.588926    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.676633    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.764341    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.852048    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  248.939755    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.027463    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.115170    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.202877    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.290585    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.378292    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.465999    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.553707    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.641414    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.729121    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.816828    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.904536    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  249.992243    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.079950    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.167658    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.255365    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.343072    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.430780    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.518487    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.606194    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.693902    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.781609    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.869316    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  250.957024    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.044731    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.132438    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.220145    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.307853    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.395560    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.483267    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.570975    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.658682    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.746389    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.834097    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  251.921804    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.009511    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.097219    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.184926    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.272633    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.360340    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.448048    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.535755    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.623462    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.711170    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.798877    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.886584    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  252.974292    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.061999    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.149706    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.237414    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.325121    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.412828    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.500536    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.588243    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.675950    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.763657    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.851365    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  253.939072    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.026779    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.114487    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.202194    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.289901    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.377609    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.465316    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.553023    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.640731    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.728438    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.816145    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.903853    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  254.991560    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
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    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    50039. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       8865. kBytes
   fftplans  :       1148. kBytes
   grid      :       4044. kBytes
   one-center:        165. kBytes
   wavefun   :       5817. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       20.794
                            User time (sec):       20.207
                          System time (sec):        0.587
                         Elapsed time (sec):       21.821
  
                   Maximum memory used (kb):       84476.
                   Average memory used (kb):           0.
  
                          Minor page faults:       135972
                          Major page faults:           16
                 Voluntary context switches:         1889
