 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  21:55:30
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  1.000  0.000  0.791-  70 1.09 111 1.16
   2  0.000  0.000  0.555-  45 1.09 114 1.16
   3  0.500  0.500  0.496-  42 1.09  90 1.16
   4  0.500  0.500  0.761-  61 1.09  88 1.16
   5  0.000  0.000  0.732-  62 1.09  87 1.16
   6  0.000  0.000  0.349-  67 1.09 100 1.16
   7  0.500  0.500  0.378-  68 1.09 103 1.16
   8  0.500  0.500  0.555-  55 1.09 115 1.16
   9  0.000  0.000  0.526-  50 1.09 112 1.16
  10  0.000  0.000  0.673-  54 1.09  84 1.16
  11  0.500  0.500  0.349-  66 1.09 101 1.16
  12  0.000  0.000  0.378-  71 1.09 102 1.16
  13  0.500  0.500  0.702-  41 1.09  81 1.16
  14  0.500  0.500  0.526-  46 1.09 113 1.16
  15  0.000  0.000  0.408-  56 1.09 104 1.16
  16  0.500  0.500  0.437-  76 1.09 107 1.16
  17  0.000  0.000  0.496-  47 1.09 110 1.16
  18  0.500  0.500  0.732-  73 1.09  86 1.16
  19  0.000  0.000  0.702-  74 1.09  83 1.16
  20  0.000  0.000  0.437-  77 1.09 106 1.16
  21  0.500  0.500  0.467-  78 1.09 109 1.16
  22  0.500  0.500  0.408-  72 1.09 105 1.16
  23  0.000  0.000  0.320-  57 1.09  98 1.16
  24  0.000  0.000  0.467-  43 1.09 108 1.16
  25  0.500  0.500  0.290-  80 1.09  97 1.16
  26  0.500  0.500  0.261-  58 1.09  95 1.16
  27  0.500  0.500  0.673-  52 1.09  85 1.16
  28  0.000  0.000  0.614-  44 1.09 118 1.16
  29  0.500  0.500  0.585-  53 1.09 117 1.16
  30  0.500  0.500  0.643-  75 1.09  89 1.16
  31  0.500  0.500  0.791-  65 1.09 120 1.16
  32  0.000  0.000  0.761-  64 1.09  82 1.16
  33  0.000  0.000  0.261-  79 1.09  94 1.16
  34  0.000  0.000  0.231-  63 1.09  92 1.16
  35  0.000  0.000  0.643-  51 1.09 119 1.16
  36  0.500  0.500  0.231-  69 1.09  93 1.16
  37  0.500  0.500  0.614-  48 1.09  91 1.16
  38  0.000  0.000  0.585-  49 1.09 116 1.16
  39  0.000  0.000  0.290-  59 1.09  96 1.16
  40  0.500  0.500  0.320-  60 1.09  99 1.16
  41  0.500  0.500  0.710-  13 1.09
  42  0.500  0.500  0.504-   3 1.09
  43  0.000  0.000  0.474-  24 1.09
  44  0.000  0.000  0.622-  28 1.09
  45  0.000  0.000  0.563-   2 1.09
  46  0.500  0.500  0.533-  14 1.09
  47  0.000  0.000  0.504-  17 1.09
  48  0.500  0.500  0.622-  37 1.09
  49  0.000  0.000  0.592-  38 1.09
  50  0.000  0.000  0.533-   9 1.09
  51  0.000  0.000  0.651-  35 1.09
  52  0.500  0.500  0.680-  27 1.09
  53  0.500  0.500  0.592-  29 1.09
  54  0.000  0.000  0.680-  10 1.09
  55  0.500  0.500  0.563-   8 1.09
  56  0.000  0.000  0.415-  15 1.09
  57  0.000  0.000  0.327-  23 1.09
  58  0.500  0.500  0.268-  26 1.09
  59  0.000  0.000  0.298-  39 1.09
  60  0.500  0.500  0.327-  40 1.09
  61  0.500  0.500  0.769-   4 1.09
  62  0.000  0.000  0.739-   5 1.09
  63  0.000  0.000  0.239-  34 1.09
  64  0.000  0.000  0.769-  32 1.09
  65  0.500  0.500  0.798-  31 1.09
  66  0.500  0.500  0.357-  11 1.09
  67  0.000  0.000  0.357-   6 1.09
  68  0.500  0.500  0.386-   7 1.09
  69  0.500  0.500  0.239-  36 1.09
  70  0.000  0.000  0.798-   1 1.09
  71  0.000  0.000  0.386-  12 1.09
  72  0.500  0.500  0.415-  22 1.09
  73  0.500  0.500  0.739-  18 1.09
  74  0.000  0.000  0.710-  19 1.09
  75  0.500  0.500  0.651-  30 1.09
  76  0.500  0.500  0.445-  16 1.09
  77  0.000  0.000  0.445-  20 1.09
  78  0.500  0.500  0.474-  21 1.09
  79  0.000  0.000  0.268-  33 1.09
  80  0.500  0.500  0.298-  25 1.09
  81  0.500  0.500  0.694-  13 1.16
  82  0.000  0.000  0.753-  32 1.16
  83  0.000  0.000  0.694-  19 1.16
  84  0.000  0.000  0.665-  10 1.16
  85  0.500  0.500  0.665-  27 1.16
  86  0.500  0.500  0.724-  18 1.16
  87  0.000  0.000  0.724-   5 1.16
  88  0.500  0.500  0.753-   4 1.16
  89  0.500  0.500  0.635-  30 1.16
  90  0.500  0.500  0.488-   3 1.16
  91  0.500  0.500  0.606-  37 1.16
  92  0.000  0.000  0.223-  34 1.16
  93  0.500  0.500  0.223-  36 1.16
  94  0.000  0.000  0.253-  33 1.16
  95  0.500  0.500  0.253-  26 1.16
  96  0.000  0.000  0.282-  39 1.16
  97  0.500  0.500  0.282-  25 1.16
  98  0.000  0.000  0.311-  23 1.16
  99  0.500  0.500  0.311-  40 1.16
 100  0.000  0.000  0.341-   6 1.16
 101  0.500  0.500  0.341-  11 1.16
 102  0.000  0.000  0.370-  12 1.16
 103  0.500  0.500  0.370-   7 1.16
 104  0.000  0.000  0.400-  15 1.16
 105  0.500  0.500  0.400-  22 1.16
 106  0.000  0.000  0.429-  20 1.16
 107  0.500  0.500  0.429-  16 1.16
 108  0.000  0.000  0.459-  24 1.16
 109  0.500  0.500  0.459-  21 1.16
 110  0.000  0.000  0.488-  17 1.16
 111  0.000  0.000  0.783-   1 1.16
 112  0.000  0.000  0.518-   9 1.16
 113  0.500  0.500  0.518-  14 1.16
 114  0.000  0.000  0.547-   2 1.16
 115  0.500  0.500  0.547-   8 1.16
 116  0.000  0.000  0.577-  38 1.16
 117  0.500  0.500  0.577-  29 1.16
 118  0.000  0.000  0.606-  28 1.16
 119  0.000  0.000  0.635-  35 1.16
 120  0.500  0.500  0.783-  31 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    16.9553725438
 COS(beta)  =    -0.0049890943
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -0.4945540865,   0.0000000000, -99.1257930304)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    16.9553725438
 COS(beta)  =    -0.0049890943
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   0.4945540865,   0.0000000000,  99.1257930304)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    16.9553725438
 COS(beta)  =    -0.0049890943
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   0.4945540865,   0.0000000000,  99.1257930304)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    1378.2832

  direct lattice vectors                    reciprocal lattice vectors
    -2.923174542  2.378302264  0.000000000    -0.171046919  0.210234001  0.000853380
    -2.923174542 -2.378302264  0.000000000    -0.171046919 -0.210234001  0.000853380
     0.494554086  0.000000000 99.125793030     0.000000000  0.000000000  0.010088192

  length of vectors
     3.768457384  3.768457384 99.127026727     0.271027880  0.271027880  0.010088192

  position of ions in fractional coordinates (direct lattice)
     0.231896611  0.231896611  0.790660923
     0.991837568  0.991837568  0.555102087
     0.931822807  0.931822807  0.496212378
     0.701889230  0.701889230  0.761216068
     0.171881850  0.171881850  0.731771214
     0.281785905  0.281785905  0.348988106
     0.811793285  0.811793285  0.378432960
     0.461830187  0.461830187  0.525657233
     0.111867089  0.111867089  0.672881505
     0.641874469  0.641874469  0.702326359
     0.341800666  0.341800666  0.407877815
     0.871808046  0.871808046  0.437322669
     0.401815426  0.401815426  0.466767524
     0.751778524  0.751778524  0.319543251
     0.221771144  0.221771144  0.290098397
     0.691763764  0.691763764  0.260653542
     0.051852328  0.051852328  0.613991796
     0.521844948  0.521844948  0.584546942
     0.581859709  0.581859709  0.643436650
     0.161756383  0.161756383  0.231208688
     0.778228856  0.778228856  0.709901603
     0.068177193  0.068177193  0.503787622
     0.538169813  0.538169813  0.474342767
     0.188206715  0.188206715  0.621567040
     0.128191954  0.128191954  0.562677331
     0.598184574  0.598184574  0.533232476
     0.658199334  0.658199334  0.592122185
     0.718214095  0.718214095  0.651011894
     0.248221476  0.248221476  0.680456749
     0.478155052  0.478155052  0.415453058
     0.888132911  0.888132911  0.327118495
     0.828118150  0.828118150  0.268228786
     0.358125531  0.358125531  0.297673641
     0.838243617  0.838243617  0.768791312
     0.308236236  0.308236236  0.739346458
     0.298110770  0.298110770  0.238783932
     0.368250997  0.368250997  0.798236167
     0.418140291  0.418140291  0.356563350
     0.948147672  0.948147672  0.386008204
     0.008162432  0.008162432  0.444897913
     0.497094601  0.497094601  0.694283033
     0.557109362  0.557109362  0.753172742
     0.967087220  0.967087220  0.664838179
     0.027101981  0.027101981  0.723727888
     0.437079840  0.437079840  0.635393324
     0.787042938  0.787042938  0.488169052
     0.907072460  0.907072460  0.605948470
     0.016976515  0.016976515  0.223165362
     0.546983895  0.546983895  0.252610216
     0.076991275  0.076991275  0.282055071
     0.606998656  0.606998656  0.311499925
     0.137006036  0.137006036  0.340944780
     0.667013417  0.667013417  0.370389634
     0.197020797  0.197020797  0.399834489
     0.727028177  0.727028177  0.429279343
     0.257035558  0.257035558  0.458724198
     0.087116742  0.087116742  0.782617597
     0.317050318  0.317050318  0.517613907
     0.847057699  0.847057699  0.547058761
     0.377065079  0.377065079  0.576503616

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          17
                 4          32
                 5           5
                 6           6
                 7          12
                 8           9
                 9          10
                10          19
                11          15
                12          20
                13          24
                14          23
                15          39
                16          33
                17          28
                18          38
                19          35
                20          34
                21          74
                22          47
                23          43
                24          44
                25          45
                26          50
                27          49
                28          51
                29          54
                30          56
                31          57
                32          79
                33          59
                34          64
                35          62
                36          63
                37          70
                38          67
                39          71
                40          77
                41          83
                42          82
                43          84
                44          87
                45         119
                46         110
                47         118
                48          92
                49          94
                50          96
                51          98
                52         100
                53         102
                54         104
                55         106
                56         108
                57         111
                58         112
                59         114
                60         116

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.010088192     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.010088192

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209  0.000000  0.036147      2.000000
  0.068419  0.000000  0.072294      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.034209  0.042047  0.036147      4.000000
  0.068419  0.042047  0.072294      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.034209  0.084094  0.036147      4.000000
  0.068419  0.084094  0.072294      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    264
   number of dos      NEDOS =    301   number of ions     NIONS =    120
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18711
   dimension x,y,z NGX =    60 NGY =   48 NGZ = 1440
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 2880
   support grid    NGXF=   120 NGYF=   96 NGZF= 2880
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.60 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 33.20 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 11.64352.75*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.97       155.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.860278  1.625689 10.069369  0.740078
  Thomas-Fermi vector in A             =   1.977758
 
 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 =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     2756.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 99.125793030     0.000000000  0.000000000  0.010088192

  length of vectors
     5.846349083  4.756604528144.209340061     0.248841019  0.210234001  0.010088192


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2756.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 99.125793030     0.000000000  0.000000000  0.010088192

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   1.00000000  0.00000000  0.79066092
   0.00000000  0.00000000  0.55510209
   0.50000000  0.50000000  0.49621238
   0.50000000  0.50000000  0.76121607
   0.00000000  0.00000000  0.73177121
   0.00000000  0.00000000  0.34898811
   0.50000000  0.50000000  0.37843296
   0.50000000  0.50000000  0.55510209
   0.00000000  0.00000000  0.52565723
   0.00000000  0.00000000  0.67288150
   0.50000000  0.50000000  0.34898811
   0.00000000  0.00000000  0.37843296
   0.50000000  0.50000000  0.70232636
   0.50000000  0.50000000  0.52565723
   0.00000000  0.00000000  0.40787781
   0.50000000  0.50000000  0.43732267
   0.00000000  0.00000000  0.49621238
   0.50000000  0.50000000  0.73177121
   0.00000000  0.00000000  0.70232636
   0.00000000  0.00000000  0.43732267
   0.50000000  0.50000000  0.46676752
   0.50000000  0.50000000  0.40787781
   0.00000000  0.00000000  0.31954325
   0.00000000  0.00000000  0.46676752
   0.50000000  0.50000000  0.29009840
   0.50000000  0.50000000  0.26065354
   0.50000000  0.50000000  0.67288150
   0.00000000  0.00000000  0.61399180
   0.50000000  0.50000000  0.58454694
   0.50000000  0.50000000  0.64343665
   0.50000000  0.50000000  0.79066092
   0.00000000  0.00000000  0.76121607
   0.00000000  0.00000000  0.26065354
   0.00000000  0.00000000  0.23120869
   0.00000000  0.00000000  0.64343665
   0.50000000  0.50000000  0.23120869
   0.50000000  0.50000000  0.61399180
   0.00000000  0.00000000  0.58454694
   0.00000000  0.00000000  0.29009840
   0.50000000  0.50000000  0.31954325
   0.50000000  0.50000000  0.70990160
   0.50000000  0.50000000  0.50378762
   0.00000000  0.00000000  0.47434277
   0.00000000  0.00000000  0.62156704
   0.00000000  0.00000000  0.56267733
   0.50000000  0.50000000  0.53323248
   0.00000000  0.00000000  0.50378762
   0.50000000  0.50000000  0.62156704
   0.00000000  0.00000000  0.59212219
   0.00000000  0.00000000  0.53323248
   0.00000000  0.00000000  0.65101189
   0.50000000  0.50000000  0.68045675
   0.50000000  0.50000000  0.59212219
   0.00000000  0.00000000  0.68045675
   0.50000000  0.50000000  0.56267733
   0.00000000  0.00000000  0.41545306
   0.00000000  0.00000000  0.32711850
   0.50000000  0.50000000  0.26822879
   0.00000000  0.00000000  0.29767364
   0.50000000  0.50000000  0.32711850
   0.50000000  0.50000000  0.76879131
   0.00000000  0.00000000  0.73934646
   0.00000000  0.00000000  0.23878393
   0.00000000  0.00000000  0.76879131
   0.50000000  0.50000000  0.79823617
   0.50000000  0.50000000  0.35656335
   0.00000000  0.00000000  0.35656335
   0.50000000  0.50000000  0.38600820
   0.50000000  0.50000000  0.23878393
   0.00000000  0.00000000  0.79823617
   0.00000000  0.00000000  0.38600820
   0.50000000  0.50000000  0.41545306
   0.50000000  0.50000000  0.73934646
   0.00000000  0.00000000  0.70990160
   0.50000000  0.50000000  0.65101189
   0.50000000  0.50000000  0.44489791
   0.00000000  0.00000000  0.44489791
   0.50000000  0.50000000  0.47434277
   0.00000000  0.00000000  0.26822879
   0.50000000  0.50000000  0.29767364
   0.50000000  0.50000000  0.69428303
   0.00000000  0.00000000  0.75317274
   0.00000000  0.00000000  0.69428303
   0.00000000  0.00000000  0.66483818
   0.50000000  0.50000000  0.66483818
   0.50000000  0.50000000  0.72372789
   0.00000000  0.00000000  0.72372789
   0.50000000  0.50000000  0.75317274
   0.50000000  0.50000000  0.63539332
   0.50000000  0.50000000  0.48816905
   0.50000000  0.50000000  0.60594847
   0.00000000  0.00000000  0.22316536
   0.50000000  0.50000000  0.22316536
   0.00000000  0.00000000  0.25261022
   0.50000000  0.50000000  0.25261022
   0.00000000  0.00000000  0.28205507
   0.50000000  0.50000000  0.28205507
   0.00000000  0.00000000  0.31149993
   0.50000000  0.50000000  0.31149993
   0.00000000  0.00000000  0.34094478
   0.50000000  0.50000000  0.34094478
   0.00000000  0.00000000  0.37038963
   0.50000000  0.50000000  0.37038963
   0.00000000  0.00000000  0.39983449
   0.50000000  0.50000000  0.39983449
   0.00000000  0.00000000  0.42927934
   0.50000000  0.50000000  0.42927934
   0.00000000  0.00000000  0.45872420
   0.50000000  0.50000000  0.45872420
   0.00000000  0.00000000  0.48816905
   0.00000000  0.00000000  0.78261760
   0.00000000  0.00000000  0.51761391
   0.50000000  0.50000000  0.51761391
   0.00000000  0.00000000  0.54705876
   0.50000000  0.50000000  0.54705876
   0.00000000  0.00000000  0.57650362
   0.50000000  0.50000000  0.57650362
   0.00000000  0.00000000  0.60594847
   0.00000000  0.00000000  0.63539332
   0.50000000  0.50000000  0.78261760
 
 position of ions in cartesian coordinates  (Angst):
 -76.96726203  0.00000000 78.37489099
 -58.14124240  0.00000000 55.02493460
 -49.04997568  2.37830226 49.18744550
 -76.80639048  2.37830226 75.45614644
 -76.64551893  0.00000000 72.53740189
 -36.55291977  0.00000000 34.59372275
 -36.71379132  2.37830226 37.51246730
 -55.21806786  2.37830226 55.02493460
 -55.05719631  0.00000000 52.10619005
 -70.47742675  0.00000000 66.69991279
 -33.62974523  2.37830226 34.59372275
 -39.63696586  0.00000000 37.51246730
 -70.63829830  2.37830226 69.61865734
 -52.13402177  2.37830226 52.10619005
 -42.72101195  0.00000000 40.43121185
 -42.88188350  2.37830226 43.34995640
 -51.97315022  0.00000000 49.18744550
 -73.72234439  2.37830226 72.53740189
 -73.56147284  0.00000000 69.61865734
 -45.80505804  0.00000000 43.34995640
 -45.96592959  2.37830226 46.26870095
 -39.79783741  2.37830226 40.43121185
 -33.46887368  0.00000000 31.67497820
 -48.88910413  0.00000000 46.26870095
 -27.46165305  2.37830226 28.75623365
 -24.37760696  2.37830226 25.83748910
 -67.55425221  2.37830226 66.69991279
 -64.30933458  0.00000000 60.86242369
 -58.30211394  2.37830226 57.94367914
 -64.47020612  2.37830226 63.78116824
 -79.89043657  2.37830226 78.37489099
 -79.72956502  0.00000000 75.45614644
 -27.30078150  0.00000000 25.83748910
 -24.21673541  0.00000000 22.91874455
 -67.39338066  0.00000000 63.78116824
 -21.29356087  2.37830226 22.91874455
 -61.38616003  2.37830226 60.86242369
 -61.22528849  0.00000000 57.94367914
 -30.38482759  0.00000000 28.75623365
 -30.54569914  2.37830226 31.67497820
 -71.43172728  2.37830226 70.36955938
 -49.84340465  2.37830226 49.93834753
 -49.68253310  0.00000000 47.01960298
 -65.10276355  0.00000000 61.61332573
 -58.93467137  0.00000000 55.77583663
 -52.92745074  2.37830226 52.85709208
 -52.76657919  0.00000000 49.93834753
 -62.17958901  2.37830226 61.61332573
 -62.01871746  0.00000000 58.69458118
 -55.85062528  0.00000000 52.85709208
 -68.18680964  0.00000000 64.53207028
 -68.34768119  2.37830226 67.45081483
 -59.09554292  2.37830226 58.69458118
 -71.27085573  0.00000000 67.45081483
 -56.01149683  2.37830226 55.77583663
 -43.51444092  0.00000000 41.18211389
 -34.26230266  0.00000000 32.42588024
 -25.17103594  2.37830226 26.58839114
 -31.17825657  0.00000000 29.50713569
 -31.33912812  2.37830226 32.42588024
 -77.59981945  2.37830226 76.20704848
 -77.43894791  0.00000000 73.28830393
 -25.01016439  0.00000000 23.66964659
 -80.52299400  0.00000000 76.20704848
 -80.68386554  2.37830226 79.12579303
 -34.42317420  2.37830226 35.34462479
 -37.34634875  0.00000000 35.34462479
 -37.50722029  2.37830226 38.26336934
 -22.08698985  2.37830226 23.66964659
 -83.60704009  0.00000000 79.12579303
 -40.43039484  0.00000000 38.26336934
 -40.59126638  2.37830226 41.18211389
 -74.51577337  2.37830226 73.28830393
 -74.35490182  0.00000000 70.36955938
 -65.26363510  2.37830226 64.53207028
 -43.67531247  2.37830226 44.10085844
 -46.59848701  0.00000000 44.10085844
 -46.75935856  2.37830226 47.01960298
 -28.09421048  0.00000000 26.58839114
 -28.25508203  2.37830226 29.50713569
 -69.79584251  2.37830226 68.82135627
 -78.88710923  0.00000000 74.65884537
 -72.71901705  0.00000000 68.82135627
 -69.63497096  0.00000000 65.90261172
 -66.71179642  2.37830226 65.90261172
 -72.87988860  2.37830226 71.74010082
 -75.80306314  0.00000000 71.74010082
 -75.96393469  2.37830226 74.65884537
 -63.62775033  2.37830226 62.98386717
 -48.20751988  2.37830226 48.39014442
 -60.54370424  2.37830226 60.06512262
 -23.37427962  0.00000000 22.12144348
 -20.45110508  2.37830226 22.12144348
 -26.45832571  0.00000000 25.04018803
 -23.53515117  2.37830226 25.04018803
 -29.54237180  0.00000000 27.95893258
 -26.61919726  2.37830226 27.95893258
 -32.62641789  0.00000000 30.87767713
 -29.70324335  2.37830226 30.87767713
 -35.71046398  0.00000000 33.79642168
 -32.78728944  2.37830226 33.79642168
 -38.79451007  0.00000000 36.71516623
 -35.87133553  2.37830226 36.71516623
 -41.87855616  0.00000000 39.63391077
 -38.95538162  2.37830226 39.63391077
 -44.96260225  0.00000000 42.55265532
 -42.03942770  2.37830226 42.55265532
 -48.04664834  0.00000000 45.47139987
 -45.12347379  2.37830226 45.47139987
 -51.13069443  0.00000000 48.39014442
 -81.97115532  0.00000000 77.57758992
 -54.21474051  0.00000000 51.30888897
 -51.29156597  2.37830226 51.30888897
 -57.29878660  0.00000000 54.22763352
 -54.37561206  2.37830226 54.22763352
 -60.38283269  0.00000000 57.14637807
 -57.45965815  2.37830226 57.14637807
 -63.46687878  0.00000000 60.06512262
 -66.55092487  0.00000000 62.98386717
 -79.04798078  2.37830226 77.57758992
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  169343
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  169251
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  168974
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  169163
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  169047
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  168999
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  168784
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  168863
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  168966

 maximum and minimum number of plane-waves per node :     42376    42167

 maximum number of plane-waves:    169343
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  352
   IXMIN=  -14   IYMIN=  -12   IZMIN= -352


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


 total amount of memory used by VASP MPI-rank0   876134. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     154587. kBytes
   fftplans  :     103584. kBytes
   grid      :     183115. kBytes
   one-center:         92. kBytes
   wavefun   :     404756. kBytes
 
     INWAV:  cpu time     19.4614: real time     19.5762
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =705
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 470235 points

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


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


 Maximum index for augmentation-charges         1466 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 1x24

    FEWALD:  cpu time      0.0051: real time      0.0051


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




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


    POTLOK:  cpu time      1.5859: real time      1.5943
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    315.6023: real time    318.2259
 BZINTS: Fermi energy:   -3.313305;  400.000000 electrons
         Band energy:-0.446139E+04;  BLOECHL correction:   -0.012637
       DOS:  cpu time      0.0282: real time      0.0285
    CHARGE:  cpu time     10.4673: real time     10.5379
    MIXING:  cpu time      0.0632: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time    327.7607: real time    330.4641

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) :-0.7961101E+03  (-0.1048690E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806760      0.000000     -0.763519 electrons x Angstroem
 Tr[quadrupol]     -2658.103129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061864 eV
 added-field ion interaction         32.264017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25199E-02    rms(broyden)= 0.25199E-02
  rms(prec ) = 0.25485E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62243605
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.57563158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03167573
  PAW double counting   =     36089.82875068   -36173.10189133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.38673456
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11014962 eV

  energy without entropy =     -796.11014962  energy(sigma->0) =     -796.11014962


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




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


    POTLOK:  cpu time      1.5868: real time      1.5960
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    313.2126: real time    315.8069
 BZINTS: Fermi energy:   -3.314204;  400.000000 electrons
         Band energy:-0.446144E+04;  BLOECHL correction:   -0.011806
       DOS:  cpu time      0.0342: real time      0.0345
    CHARGE:  cpu time     10.4815: real time     10.5533
    MIXING:  cpu time      0.0609: real time      0.0613
    --------------------------------------------
      LOOP:  cpu time    325.3882: real time    328.0642

 eigenvalue-minimisations  :  5336
 total energy-change (2. order) : 0.1345770E-02  (-0.6566756E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8043549 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806167      0.000000     -0.762957 electrons x Angstroem
 Tr[quadrupol]     -2658.090814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061774 eV
 added-field ion interaction         32.240285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61596E-02    rms(broyden)= 0.61596E-02
  rms(prec ) = 0.77896E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1756
  0.1756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.59879520
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.49691998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03003416
  PAW double counting   =     36089.84373928   -36173.11676745
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.43893045
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10880385 eV

  energy without entropy =     -796.10880385  energy(sigma->0) =     -796.10880385


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




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


    POTLOK:  cpu time      1.5955: real time      1.6043
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    306.7865: real time    309.3350
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -3.310389;  399.994858 electrons
         Band energy:-0.446145E+04;  BLOECHL correction:   -0.013261
       DOS:  cpu time      0.0220: real time      0.0220
    CHARGE:  cpu time     10.4270: real time     10.5043
    MIXING:  cpu time      0.0724: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time    318.9154: real time    321.5507

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) :-0.4267645E-02  (-0.1449984E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.7921455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.807567      0.000000     -0.764283 electrons x Angstroem
 Tr[quadrupol]     -2658.097050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061988 eV
 added-field ion interaction         32.296291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81522E-01    rms(broyden)= 0.81522E-01
  rms(prec ) = 0.10414E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4683
  0.9279  0.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.65458688
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.53073970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03138710
  PAW double counting   =     36089.93008151   -36173.20323425
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.46639842
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11307150 eV

  energy without entropy =     -796.11307150  energy(sigma->0) =     -796.11307150


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




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


    POTLOK:  cpu time      1.5944: real time      1.6045
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time    287.8586: real time    290.2545
 BZINTS: Fermi energy:   -3.313976;  400.000000 electrons
         Band energy:-0.446144E+04;  BLOECHL correction:   -0.011830
       DOS:  cpu time      0.0269: real time      0.0270
    CHARGE:  cpu time     10.4711: real time     10.5377
    MIXING:  cpu time      0.0654: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time    300.0286: real time    302.5018

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) : 0.4233439E-02  (-0.1592110E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8042319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806248      0.000000     -0.763034 electrons x Angstroem
 Tr[quadrupol]     -2658.087965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061786 eV
 added-field ion interaction         32.243517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57898E-02    rms(broyden)= 0.57866E-02
  rms(prec ) = 0.73865E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8538
  1.4640  1.0887  0.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.60201553
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.50058669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03067195
  PAW double counting   =     36089.87447098   -36173.14768957
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.43896564
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10883806 eV

  energy without entropy =     -796.10883806  energy(sigma->0) =     -796.10883806


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




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


    POTLOK:  cpu time      1.5988: real time      1.6074
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    293.2048: real time    295.6472
 BZINTS: Fermi energy:   -3.313855;  400.000000 electrons
         Band energy:-0.446145E+04;  BLOECHL correction:   -0.011915
       DOS:  cpu time      0.0276: real time      0.0277
    CHARGE:  cpu time     10.4508: real time     10.5185
    MIXING:  cpu time      0.0746: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time    305.3688: real time    307.8880

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.1868022E-03  (-0.1282136E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8040792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806413      0.000000     -0.763190 electrons x Angstroem
 Tr[quadrupol]     -2658.084571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061811 eV
 added-field ion interaction         32.250129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49774E-02    rms(broyden)= 0.49773E-02
  rms(prec ) = 0.63258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  1.5812  0.0085  0.7972  0.7972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.60860167
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.49410281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03081692
  PAW double counting   =     36089.86894654   -36173.14221000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.45232255
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10902486 eV

  energy without entropy =     -796.10902486  energy(sigma->0) =     -796.10902486


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




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


    POTLOK:  cpu time      1.5997: real time      1.6084
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time    221.1968: real time    223.0541
 BZINTS: Fermi energy:   -3.313841;  400.000000 electrons
         Band energy:-0.446147E+04;  BLOECHL correction:   -0.011882
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time     10.4705: real time     10.5428
    MIXING:  cpu time      0.0683: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time    233.3749: real time    235.3138

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.4428259E-04  (-0.1207571E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8041302 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806389      0.000000     -0.763168 electrons x Angstroem
 Tr[quadrupol]     -2658.078290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061808 eV
 added-field ion interaction         32.249175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51163E-02    rms(broyden)= 0.51163E-02
  rms(prec ) = 0.65311E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9412
  0.0085  1.6496  0.8760  0.8760  1.2961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.60765124
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.47086056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03065739
  PAW double counting   =     36089.84015032   -36173.11335887
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.47446547
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10898058 eV

  energy without entropy =     -796.10898058  energy(sigma->0) =     -796.10898058


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




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


    POTLOK:  cpu time      1.5969: real time      1.6086
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    210.6620: real time    212.3946
 BZINTS: Fermi energy:   -3.313728;  400.000000 electrons
         Band energy:-0.446150E+04;  BLOECHL correction:   -0.012000
       DOS:  cpu time      0.0280: real time      0.0281
    CHARGE:  cpu time     10.4722: real time     10.5423
    MIXING:  cpu time      0.0797: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time    222.8509: real time    224.6658

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1853815E-03  (-0.5880318E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8039781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806481      0.000000     -0.763254 electrons x Angstroem
 Tr[quadrupol]     -2658.071253

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061822 eV
 added-field ion interaction         32.252837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41824E-02    rms(broyden)= 0.41824E-02
  rms(prec ) = 0.53668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8950
  1.5444  1.5444  0.0085  0.8607  0.8607  0.5510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.61129955
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.45125249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03076579
  PAW double counting   =     36089.82746405   -36173.10067640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.49801182
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10916596 eV

  energy without entropy =     -796.10916596  energy(sigma->0) =     -796.10916596


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




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


    POTLOK:  cpu time      1.5878: real time      1.5991
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time    219.3235: real time    221.1073
 BZINTS: Fermi energy:   -3.313678;  400.000000 electrons
         Band energy:-0.446151E+04;  BLOECHL correction:   -0.012092
       DOS:  cpu time      0.0275: real time      0.0276
    CHARGE:  cpu time     10.4405: real time     10.5162
    MIXING:  cpu time      0.0738: real time      0.0742
    --------------------------------------------
      LOOP:  cpu time    231.4720: real time    233.3434

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1438861E-03  (-0.2509676E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8038858 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806551      0.000000     -0.763321 electrons x Angstroem
 Tr[quadrupol]     -2658.068469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061832 eV
 added-field ion interaction         32.255654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34843E-02    rms(broyden)= 0.34843E-02
  rms(prec ) = 0.44816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8528
  1.5962  1.5962  0.0085  0.8490  0.8490  0.7046  0.3660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.61410566
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.44223286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03075985
  PAW double counting   =     36089.82577300   -36173.09897065
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.50999022
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10930984 eV

  energy without entropy =     -796.10930984  energy(sigma->0) =     -796.10930984


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




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


    POTLOK:  cpu time      1.5900: real time      1.5984
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    210.7017: real time    212.4787
 BZINTS: Fermi energy:   -3.313680;  400.000000 electrons
         Band energy:-0.446151E+04;  BLOECHL correction:   -0.012079
       DOS:  cpu time      0.0282: real time      0.0283
    CHARGE:  cpu time     10.4823: real time     10.5542
    MIXING:  cpu time      0.0813: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time    222.8955: real time    224.7536

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2049899E-04  (-0.9489277E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8038988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806541      0.000000     -0.763311 electrons x Angstroem
 Tr[quadrupol]     -2658.068837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061831 eV
 added-field ion interaction         32.255251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35781E-02    rms(broyden)= 0.35781E-02
  rms(prec ) = 0.46035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8480
  1.6643  1.5595  0.8740  0.8740  0.7281  0.0085  0.5379  0.5379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.61370441
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.44362521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03076211
  PAW double counting   =     36089.82696632   -36173.10016189
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.50818047
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10928934 eV

  energy without entropy =     -796.10928934  energy(sigma->0) =     -796.10928934


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




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


    POTLOK:  cpu time      1.5881: real time      1.5968
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time    205.6304: real time    207.4067
 BZINTS: Fermi energy:   -3.313669;  400.000000 electrons
         Band energy:-0.446151E+04;  BLOECHL correction:   -0.012102
       DOS:  cpu time      0.0275: real time      0.0276
    CHARGE:  cpu time     10.4706: real time     10.5478
    MIXING:  cpu time      0.0757: real time      0.0761
    --------------------------------------------
      LOOP:  cpu time    217.8052: real time    219.6679

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.3640147E-04  (-0.6687379E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8038710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806558      0.000000     -0.763328 electrons x Angstroem
 Tr[quadrupol]     -2658.067309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061834 eV
 added-field ion interaction         32.255937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33964E-02    rms(broyden)= 0.33964E-02
  rms(prec ) = 0.43745E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9146
  1.0743  1.0743  1.6054  1.6054  0.0085  0.8619  0.8619  0.7404  0.3992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.61438731
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.43846327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03076607
  PAW double counting   =     36089.80933277   -36173.08253355
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.51406045
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10932575 eV

  energy without entropy =     -796.10932575  energy(sigma->0) =     -796.10932575


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




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


    POTLOK:  cpu time      1.5922: real time      1.6008
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    209.4509: real time    211.1467
 BZINTS: Fermi energy:   -3.313660;  400.000000 electrons
         Band energy:-0.446153E+04;  BLOECHL correction:   -0.012168
       DOS:  cpu time      0.0273: real time      0.0274
    CHARGE:  cpu time     10.4642: real time     10.5309
    MIXING:  cpu time      0.0833: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time    221.6300: real time    223.4017

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1042656E-03  (-0.6925942E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8037929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806608      0.000000     -0.763375 electrons x Angstroem
 Tr[quadrupol]     -2658.063709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061841 eV
 added-field ion interaction         32.257937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28952E-02    rms(broyden)= 0.28952E-02
  rms(prec ) = 0.37340E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2016
  2.6189  2.6189  1.6219  1.4446  0.0085  0.6788  0.6788  0.8529  0.8529  0.6400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.61637967
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.42499497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03072488
  PAW double counting   =     36089.76506622   -36173.03827884
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.52957236
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10943001 eV

  energy without entropy =     -796.10943001  energy(sigma->0) =     -796.10943001


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




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


    POTLOK:  cpu time      1.5886: real time      1.5969
    SETDIJ:  cpu time      0.0400: real time      0.0401
     EDDAV:  cpu time    219.8820: real time    221.7168
 BZINTS: Fermi energy:   -3.313613;  400.000000 electrons
         Band energy:-0.446160E+04;  BLOECHL correction:   -0.012441
       DOS:  cpu time      0.0275: real time      0.0276
    CHARGE:  cpu time     10.4578: real time     10.5285
    MIXING:  cpu time      0.0800: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time    232.0761: real time    233.9904

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.4333518E-03  (-0.6040665E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8034680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806808      0.000000     -0.763564 electrons x Angstroem
 Tr[quadrupol]     -2658.048108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061872 eV
 added-field ion interaction         32.265923 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80058E-03    rms(broyden)= 0.80056E-03
  rms(prec ) = 0.10549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1631
  2.7917  2.7917  1.5964  1.3633  0.0085  0.6940  0.6940  0.8552  0.8552  0.6820
  0.4617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62433505
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.36647059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03055710
  PAW double counting   =     36089.63998367   -36172.91320640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.59630758
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10986336 eV

  energy without entropy =     -796.10986336  energy(sigma->0) =     -796.10986336


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




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


    POTLOK:  cpu time      1.5934: real time      1.6019
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    216.8521: real time    218.6575
 BZINTS: Fermi energy:   -3.313612;  400.000000 electrons
         Band energy:-0.446161E+04;  BLOECHL correction:   -0.012507
       DOS:  cpu time      0.0262: real time      0.0263
    CHARGE:  cpu time     10.4507: real time     10.5189
    MIXING:  cpu time      0.0837: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time    229.0182: real time    230.9006

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.1015447E-03  (-0.2108573E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8034080 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806856      0.000000     -0.763610 electrons x Angstroem
 Tr[quadrupol]     -2658.044485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061879 eV
 added-field ion interaction         32.267847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33296E-03    rms(broyden)= 0.33295E-03
  rms(prec ) = 0.44632E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2016
  2.9580  2.9580  1.7417  1.3118  0.0085  0.8785  0.8785  0.8877  0.8877  0.6812
  0.6137  0.6137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62625218
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.35244780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03048469
  PAW double counting   =     36089.65904570   -36172.93223951
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.61230555
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10996491 eV

  energy without entropy =     -796.10996491  energy(sigma->0) =     -796.10996491


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




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


    POTLOK:  cpu time      1.5913: real time      1.5999
    SETDIJ:  cpu time      0.0351: real time      0.0352
     EDDAV:  cpu time    207.5199: real time    209.2600
 BZINTS: Fermi energy:   -3.313610;  400.000000 electrons
         Band energy:-0.446163E+04;  BLOECHL correction:   -0.012554
       DOS:  cpu time      0.0251: real time      0.0252
    CHARGE:  cpu time     10.4775: real time     10.5513
    MIXING:  cpu time      0.0817: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time    219.7306: real time    221.5537

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.7353829E-04  (-0.7443216E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806893      0.000000     -0.763645 electrons x Angstroem
 Tr[quadrupol]     -2658.039636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061885 eV
 added-field ion interaction         32.269330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10510E-03    rms(broyden)= 0.10509E-03
  rms(prec ) = 0.11102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3324
  3.6202  3.6202  2.0370  0.0085  1.2619  0.9507  0.9507  1.0685  1.0685  0.7158
  0.7158  0.6516  0.6516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62772939
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.33568056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03048945
  PAW double counting   =     36089.70238966   -36172.97555940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.63065237
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11003845 eV

  energy without entropy =     -796.11003845  energy(sigma->0) =     -796.11003845


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




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


    POTLOK:  cpu time      1.5936: real time      1.6045
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    209.9647: real time    211.7327
 BZINTS: Fermi energy:   -3.313623;  400.000000 electrons
         Band energy:-0.446168E+04;  BLOECHL correction:   -0.012628
       DOS:  cpu time      0.0289: real time      0.0290
    CHARGE:  cpu time     10.4615: real time     10.5306
    MIXING:  cpu time      0.0864: real time      0.0869
    --------------------------------------------
      LOOP:  cpu time    222.1471: real time    223.9957

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1183639E-03  (-0.1848484E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8032816 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806955      0.000000     -0.763703 electrons x Angstroem
 Tr[quadrupol]     -2658.026577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061894 eV
 added-field ion interaction         32.271792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57095E-03    rms(broyden)= 0.57095E-03
  rms(prec ) = 0.72309E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3081
  3.5132  3.5132  1.6757  1.6757  0.0085  1.2263  1.2263  0.9456  0.9456  0.7312
  0.7312  0.7221  0.7221  0.6760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63018196
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.28908981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03039131
  PAW double counting   =     36089.78546911   -36173.05856706
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.67978770
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11015681 eV

  energy without entropy =     -796.11015681  energy(sigma->0) =     -796.11015681


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




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


    POTLOK:  cpu time      1.5917: real time      1.6001
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    217.0708: real time    218.8997
 BZINTS: Fermi energy:   -3.313634;  400.000000 electrons
         Band energy:-0.446171E+04;  BLOECHL correction:   -0.012640
       DOS:  cpu time      0.0278: real time      0.0279
    CHARGE:  cpu time     10.4676: real time     10.5515
    MIXING:  cpu time      0.0870: real time      0.0874
    --------------------------------------------
      LOOP:  cpu time    229.2570: real time    231.1787

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.2052885E-04  (-0.1056689E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8032679 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806969      0.000000     -0.763717 electrons x Angstroem
 Tr[quadrupol]     -2658.017712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061897 eV
 added-field ion interaction         32.272370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65395E-03    rms(broyden)= 0.65395E-03
  rms(prec ) = 0.83726E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3094
  3.5376  3.5376  1.9087  1.9087  1.5698  0.0085  0.9873  0.9873  0.9746  0.7743
  0.7743  0.7463  0.7463  0.5896  0.5896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63075754
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.25897158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03035066
  PAW double counting   =     36089.79879156   -36173.07187445
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.71047645
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11017734 eV

  energy without entropy =     -796.11017734  energy(sigma->0) =     -796.11017734


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




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


    POTLOK:  cpu time      1.5739: real time      1.5817
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time    209.6560: real time    211.4400
 BZINTS: Fermi energy:   -3.313630;  400.000000 electrons
         Band energy:-0.446172E+04;  BLOECHL correction:   -0.012609
       DOS:  cpu time      0.0279: real time      0.0280
    CHARGE:  cpu time     10.4753: real time     10.5436
    MIXING:  cpu time      0.0945: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time    221.8405: real time    223.7014

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.4648029E-04  (-0.3447946E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806952      0.000000     -0.763700 electrons x Angstroem
 Tr[quadrupol]     -2658.012845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061894 eV
 added-field ion interaction         32.271684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42852E-03    rms(broyden)= 0.42852E-03
  rms(prec ) = 0.54938E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3497
  3.7346  3.7346  2.3893  2.0297  0.0085  1.0194  1.0194  1.2369  1.2369  0.8551
  0.8551  0.7521  0.7521  0.7002  0.6353  0.6353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63007419
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.24440850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03036438
  PAW double counting   =     36089.80636432   -36173.07944786
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.72432276
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11013086 eV

  energy without entropy =     -796.11013086  energy(sigma->0) =     -796.11013086


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




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


    POTLOK:  cpu time      1.5804: real time      1.5894
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    212.1417: real time    213.9720
 BZINTS: Fermi energy:   -3.313617;  400.000000 electrons
         Band energy:-0.446174E+04;  BLOECHL correction:   -0.012550
       DOS:  cpu time      0.0268: real time      0.0270
    CHARGE:  cpu time     10.4695: real time     10.5390
    MIXING:  cpu time      0.0933: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time    224.3237: real time    226.2330

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.8957475E-04  (-0.2666921E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806917      0.000000     -0.763667 electrons x Angstroem
 Tr[quadrupol]     -2658.005850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061889 eV
 added-field ion interaction         32.270291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16200E-04    rms(broyden)= 0.16140E-04
  rms(prec ) = 0.28998E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3662
  3.9138  3.9138  2.5939  1.7358  0.0085  1.3176  1.3176  1.0451  1.0451  1.0022
  1.0022  0.7812  0.7812  0.7380  0.7380  0.6456  0.6456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62868651
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.22461943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03040475
  PAW double counting   =     36089.81268593   -36173.08578100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.74266343
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11004128 eV

  energy without entropy =     -796.11004128  energy(sigma->0) =     -796.11004128


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




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


    POTLOK:  cpu time      1.5742: real time      1.5822
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    212.7988: real time    214.5562
 BZINTS: Fermi energy:   -3.313605;  400.000000 electrons
         Band energy:-0.446176E+04;  BLOECHL correction:   -0.012528
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time     10.4645: real time     10.5341
    MIXING:  cpu time      0.1022: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time    224.9769: real time    226.8130

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3437673E-04  (-0.2818116E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033922 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806907      0.000000     -0.763658 electrons x Angstroem
 Tr[quadrupol]     -2657.998672

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061887 eV
 added-field ion interaction         32.269887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16992E-03    rms(broyden)= 0.16992E-03
  rms(prec ) = 0.21900E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3247
  3.7159  3.7159  2.6543  1.5396  1.5396  1.4673  0.0085  1.1480  1.1480  0.9573
  0.9573  0.8577  0.8577  0.7028  0.7028  0.6650  0.6030  0.6030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62828383
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.20329469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03042626
  PAW double counting   =     36089.83223243   -36173.10532462
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.76357550
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11000691 eV

  energy without entropy =     -796.11000691  energy(sigma->0) =     -796.11000691


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




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


    POTLOK:  cpu time      1.5736: real time      1.5836
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    212.6961: real time    214.5188
 BZINTS: Fermi energy:   -3.313597;  400.000000 electrons
         Band energy:-0.446178E+04;  BLOECHL correction:   -0.012537
       DOS:  cpu time      0.0268: real time      0.0269
    CHARGE:  cpu time     10.4737: real time     10.5499
    MIXING:  cpu time      0.1009: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time    224.8832: real time    226.7928

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.1492344E-04  (-0.1419736E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033816 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806916      0.000000     -0.763666 electrons x Angstroem
 Tr[quadrupol]     -2657.993613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061888 eV
 added-field ion interaction         32.270242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98300E-04    rms(broyden)= 0.98300E-04
  rms(prec ) = 0.12765E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3506
  3.7905  3.7905  2.7391  1.9082  1.9082  1.5241  0.0085  1.1029  1.1029  0.8987
  0.8987  0.9422  0.9422  0.7350  0.7350  0.7385  0.6255  0.6255  0.6450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62863769
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.18733384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03041081
  PAW double counting   =     36089.82724463   -36173.10033756
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.77988894
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11002183 eV

  energy without entropy =     -796.11002183  energy(sigma->0) =     -796.11002183


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




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


    POTLOK:  cpu time      1.5727: real time      1.5808
    SETDIJ:  cpu time      0.0265: real time      0.0266
     EDDAV:  cpu time    216.0166: real time    218.0001
 BZINTS: Fermi energy:   -3.313565;  400.000000 electrons
         Band energy:-0.446182E+04;  BLOECHL correction:   -0.012535
       DOS:  cpu time      0.0273: real time      0.0274
    CHARGE:  cpu time     10.4513: real time     10.5179
    MIXING:  cpu time      0.1092: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time    228.2035: real time    230.2630

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1313630E-05  (-0.1662493E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806923      0.000000     -0.763673 electrons x Angstroem
 Tr[quadrupol]     -2657.979360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061889 eV
 added-field ion interaction         32.270520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10150E-03    rms(broyden)= 0.10150E-03
  rms(prec ) = 0.13319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4405
  3.9920  3.9920  3.8282  2.6055  1.4696  1.4696  0.0085  1.1834  1.1834  1.0498
  1.0498  0.9362  0.9362  0.7293  0.7293  0.8585  0.8585  0.6222  0.6222  0.6862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62891442
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.14435954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03041505
  PAW double counting   =     36089.81933225   -36173.09243296
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.82313511
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11002052 eV

  energy without entropy =     -796.11002052  energy(sigma->0) =     -796.11002052


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




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


    POTLOK:  cpu time      1.5788: real time      1.5867
    SETDIJ:  cpu time      0.0168: real time      0.0168
     EDDAV:  cpu time    212.8639: real time    214.6243
 BZINTS: Fermi energy:   -3.313521;  400.000000 electrons
         Band energy:-0.446189E+04;  BLOECHL correction:   -0.012528
       DOS:  cpu time      0.0274: real time      0.0275
    CHARGE:  cpu time     10.4690: real time     10.5378
    MIXING:  cpu time      0.1086: real time      0.1092
    --------------------------------------------
      LOOP:  cpu time    225.0645: real time    226.9023

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.8571558E-05  (-0.2512659E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806933      0.000000     -0.763682 electrons x Angstroem
 Tr[quadrupol]     -2657.958480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061891 eV
 added-field ion interaction         32.270906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14467E-03    rms(broyden)= 0.14467E-03
  rms(prec ) = 0.18811E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4412
  3.8996  3.8996  4.2906  2.6441  0.0085  1.4405  1.4405  1.5192  1.0694  1.0694
  1.2981  0.8850  0.8850  0.8862  0.8862  0.7406  0.7406  0.7688  0.6204  0.6204
  0.6533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62929943
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.08154474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03041870
  PAW double counting   =     36089.82731121   -36173.10041295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.88632897
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11001195 eV

  energy without entropy =     -796.11001195  energy(sigma->0) =     -796.11001195


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




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


    POTLOK:  cpu time      1.5769: real time      1.5855
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    216.6571: real time    218.4868
 BZINTS: Fermi energy:   -3.313492;  400.000000 electrons
         Band energy:-0.446194E+04;  BLOECHL correction:   -0.012541
       DOS:  cpu time      0.0273: real time      0.0274
    CHARGE:  cpu time     10.4557: real time     10.5301
    MIXING:  cpu time      0.1130: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time    228.8439: real time    230.7574

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.2230555E-04  (-0.3552233E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806956      0.000000     -0.763704 electrons x Angstroem
 Tr[quadrupol]     -2657.941583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061895 eV
 added-field ion interaction         32.271845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48893E-04    rms(broyden)= 0.48892E-04
  rms(prec ) = 0.62208E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4350
  4.6847  3.8794  3.8794  2.7199  1.6953  1.4517  1.4517  0.0085  1.3059  1.0296
  1.0296  0.8562  0.8562  0.8503  0.8503  0.7381  0.7381  0.8221  0.8221  0.6222
  0.6222  0.6574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63023476
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.03044822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03040111
  PAW double counting   =     36089.83877312   -36173.11186668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.93837372
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11003425 eV

  energy without entropy =     -796.11003425  energy(sigma->0) =     -796.11003425


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




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


    POTLOK:  cpu time      1.5764: real time      1.5847
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    219.1192: real time    220.8914
 BZINTS: Fermi energy:   -3.313471;  400.000000 electrons
         Band energy:-0.446197E+04;  BLOECHL correction:   -0.012548
       DOS:  cpu time      0.0272: real time      0.0273
    CHARGE:  cpu time     10.4820: real time     10.5617
    MIXING:  cpu time      0.1170: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time    231.3339: real time    233.1949

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1163389E-04  (-0.2421023E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806971      0.000000     -0.763718 electrons x Angstroem
 Tr[quadrupol]     -2657.929468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061897 eV
 added-field ion interaction         32.272426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14543E-04    rms(broyden)= 0.14541E-04
  rms(prec ) = 0.21648E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4703
  5.3247  3.8117  3.8117  2.8413  1.4339  1.4339  1.5766  1.5766  0.0085  1.0881
  1.0881  0.9227  0.9227  0.9976  0.9976  1.0229  0.7368  0.7368  0.8009  0.8009
  0.6211  0.6211  0.6398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63081369
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734041.99444452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03038840
  PAW double counting   =     36089.83294189   -36173.10603710
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4461.97495363
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11004589 eV

  energy without entropy =     -796.11004589  energy(sigma->0) =     -796.11004589


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




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


    POTLOK:  cpu time      1.5704: real time      1.5808
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    222.4550: real time    224.2758
 BZINTS: Fermi energy:   -3.313457;  400.000000 electrons
         Band energy:-0.446200E+04;  BLOECHL correction:   -0.012544
       DOS:  cpu time      0.0286: real time      0.0287
    CHARGE:  cpu time     10.4605: real time     10.5276
    MIXING:  cpu time      0.1232: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time    234.6499: real time    236.5489

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.4715315E-05  (-0.1561188E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033719 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806976      0.000000     -0.763723 electrons x Angstroem
 Tr[quadrupol]     -2657.920453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061898 eV
 added-field ion interaction         32.272658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19749E-04    rms(broyden)= 0.19749E-04
  rms(prec ) = 0.25874E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5243
  6.1899  3.7975  3.7975  3.0408  1.8690  1.8690  0.0085  1.4728  1.0941  1.0941
  1.3244  1.3244  0.9054  0.9054  1.1275  0.9382  0.9382  0.7409  0.7409  0.7655
  0.7655  0.6247  0.6247  0.6249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63104453
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734041.96838358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03039627
  PAW double counting   =     36089.83427061   -36173.10736861
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4462.00124577
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11004117 eV

  energy without entropy =     -796.11004117  energy(sigma->0) =     -796.11004117


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




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


    POTLOK:  cpu time      1.5685: real time      1.5768
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    217.5176: real time    219.3123
 BZINTS: Fermi energy:   -3.313437;  400.000000 electrons
         Band energy:-0.446204E+04;  BLOECHL correction:   -0.012553
       DOS:  cpu time      0.0286: real time      0.0287
    CHARGE:  cpu time     10.5800: real time     10.6482
    MIXING:  cpu time      0.1245: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time    229.8313: real time    231.7034

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1497723E-04  (-0.1368856E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033613 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806996      0.000000     -0.763742 electrons x Angstroem
 Tr[quadrupol]     -2657.906311

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061901 eV
 added-field ion interaction         32.273434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54561E-04    rms(broyden)= 0.54561E-04
  rms(prec ) = 0.71857E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7313
 10.8185  3.8918  3.8918  3.7870  1.8917  1.8917  1.5428  1.5428  0.0085  1.0778
  1.0778  1.1578  1.1578  0.9005  0.9005  0.9298  0.9298  0.9326  0.7418  0.7418
  0.7967  0.7967  0.6237  0.6237  0.6279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63181770
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734041.92718052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03039149
  PAW double counting   =     36089.83185698   -36173.10495743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4462.04322975
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11005615 eV

  energy without entropy =     -796.11005615  energy(sigma->0) =     -796.11005615


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




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


    POTLOK:  cpu time      1.5663: real time      1.5764
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time    218.7473: real time    220.6136
 BZINTS: Fermi energy:   -3.313415;  400.000000 electrons
         Band energy:-0.446209E+04;  BLOECHL correction:   -0.012562
       DOS:  cpu time      0.0235: real time      0.0236
    CHARGE:  cpu time     10.4648: real time     10.5356
    MIXING:  cpu time      0.1368: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time    230.9509: real time    232.9007

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1534906E-04  (-0.1697984E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.807019      0.000000     -0.763763 electrons x Angstroem
 Tr[quadrupol]     -2657.889491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061904 eV
 added-field ion interaction         32.274340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12484E-03    rms(broyden)= 0.12484E-03
  rms(prec ) = 0.16161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7189
 11.4049  3.8938  3.8938  3.9102  1.8108  1.8108  1.6611  1.6611  0.0085  1.2227
  1.2227  1.0685  1.0685  0.9014  0.9014  0.9277  0.9277  0.7432  0.7432  0.8125
  0.8125  0.7981  0.6215  0.6215  0.6216  0.6216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63272001
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734041.87829621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03038207
  PAW double counting   =     36089.83048498   -36173.10358556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4462.09302217
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11007150 eV

  energy without entropy =     -796.11007150  energy(sigma->0) =     -796.11007150


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




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


    POTLOK:  cpu time      1.5717: real time      1.5810
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time    224.1441: real time    226.0250
 BZINTS: Fermi energy:   -3.313409;  400.000000 electrons
         Band energy:-0.446211E+04;  BLOECHL correction:   -0.012563
       DOS:  cpu time      0.0268: real time      0.0269
    CHARGE:  cpu time     10.4557: real time     10.5316
    MIXING:  cpu time      0.1360: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time    236.3518: real time    238.3187

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.2593326E-05  (-0.2100954E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033488 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.807027      0.000000     -0.763771 electrons x Angstroem
 Tr[quadrupol]     -2657.882418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061905 eV
 added-field ion interaction         32.274678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13711E-03    rms(broyden)= 0.13711E-03
  rms(prec ) = 0.17662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7144
 11.6539  3.8939  3.8939  4.2916  2.0154  2.0154  1.5689  1.5689  0.0085  1.0577
  1.0577  1.1826  1.1826  0.9086  0.9086  0.8998  0.8998  0.8839  0.8839  0.7378
  0.7378  0.6906  0.6906  0.7818  0.6240  0.6240  0.6256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63305625
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734041.85803492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03037361
  PAW double counting   =     36089.82488744   -36173.09798899
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4462.11361286
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11007409 eV

  energy without entropy =     -796.11007409  energy(sigma->0) =     -796.11007409


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




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


    POTLOK:  cpu time      1.5727: real time      1.5806
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    211.8131: real time    213.5795
 BZINTS: Fermi energy:   -3.313407;  400.000000 electrons
         Band energy:-0.446213E+04;  BLOECHL correction:   -0.012564
       DOS:  cpu time      0.0262: real time      0.0263
    CHARGE:  cpu time     10.4452: real time     10.5123
    MIXING:  cpu time      0.1441: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time    224.0135: real time    225.8558

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1587439E-05  (-0.1060937E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.807036      0.000000     -0.763780 electrons x Angstroem
 Tr[quadrupol]     -2657.875260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061907 eV
 added-field ion interaction         32.275043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14306E-03    rms(broyden)= 0.14306E-03
  rms(prec ) = 0.18397E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
 14.3412  5.0677  3.8847  3.8847  2.1941  2.1941  1.5734  1.5734  0.0085  1.3926
  1.0480  1.0480  1.0920  1.0920  0.8968  0.8968  0.9785  0.9785  0.8777  0.8777
  0.8904  0.7410  0.7410  0.7557  0.6231  0.6231  0.6257  0.6257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63342003
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734041.83785443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03036817
  PAW double counting   =     36089.82612559   -36173.09922620
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4462.13415422
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11007568 eV

  energy without entropy =     -796.11007568  energy(sigma->0) =     -796.11007568


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




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


    POTLOK:  cpu time      1.5720: real time      1.5799
    SETDIJ:  cpu time      0.0177: real time      0.0177
     EDDAV:  cpu time    210.2506: real time    212.0185
 BZINTS: Fermi energy:   -3.313404;  400.000000 electrons
         Band energy:-0.446219E+04;  BLOECHL correction:   -0.012563
       DOS:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time    211.8681: real time    213.6440

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.2399829E-06  (-0.1157945E-08)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8033482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.807059      0.000000     -0.763801 electrons x Angstroem
 Tr[quadrupol]     -2657.856290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061910 eV
 added-field ion interaction         32.275940 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.63431394
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734041.78425463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03035739
  PAW double counting   =     36089.83092664   -36173.10402463
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4462.18863954
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11007544 eV

  energy without entropy =     -796.11007544  energy(sigma->0) =     -796.11007544


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -61.9990       2 -58.9516       3 -58.2621       4 -61.3811       5 -61.0218
       6 -56.5380       7 -56.8828       8 -58.9516       9 -58.6068      10 -60.3313
      11 -56.5380      12 -56.8828      13 -60.6763      14 -58.6068      15 -57.2276
      16 -57.5724      17 -58.2621      18 -61.0218      19 -60.6763      20 -57.5724
      21 -57.9173      22 -57.2276      23 -56.1932      24 -57.9173      25 -55.8486
      26 -55.5080      27 -60.3313      28 -59.6413      29 -59.2965      30 -59.9863
      31 -61.9990      32 -61.3811      33 -55.5080      34 -55.1430      35 -59.9863
      36 -55.1430      37 -59.6413      38 -59.2965      39 -55.8486      40 -56.1932
      41 -44.4346      42 -42.0203      43 -41.6755      44 -43.3996      45 -42.7099
      46 -42.3651      47 -42.0203      48 -43.3996      49 -43.0547      50 -42.3651
      51 -43.7446      52 -44.0896      53 -43.0547      54 -44.0896      55 -42.7099
      56 -40.9859      57 -39.9515      58 -39.2612      59 -39.6067      60 -39.9515
      61 -45.1633      62 -44.7810      63 -38.8001      64 -45.1633      65 -46.0966
      66 -40.2963      67 -40.2963      68 -40.6411      69 -38.8001      70 -46.0966
      71 -40.6411      72 -40.9859      73 -44.7810      74 -44.4346      75 -43.7446
      76 -41.3307      77 -41.3307      78 -41.6755      79 -39.2612      80 -39.6067
      81 -74.2639      82 -74.9671      83 -74.2639      84 -73.9189      85 -73.9189
      86 -74.6093      87 -74.6093      88 -74.9671      89 -73.5739      90 -71.8497
      91 -73.2289      92 -68.7454      93 -68.7454      94 -69.0984      95 -69.0984
      96 -69.4362      97 -69.4362      98 -69.7809      99 -69.7809     100 -70.1256
     101 -70.1256     102 -70.4704     103 -70.4704     104 -70.8152     105 -70.8152
     106 -71.1600     107 -71.1600     108 -71.5049     109 -71.5049     110 -71.8497
     111 -75.4866     112 -72.1944     113 -72.1944     114 -72.5392     115 -72.5392
     116 -72.8841     117 -72.8841     118 -73.2289     119 -73.5739     120 -75.4866
 
 
 
 E-fermi :  -3.3134     XC(G=0):  -4.4961     alpha+bet : -3.0352

 Fermi energy:        -3.3134036319

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7338      2.00000
      2     -24.5970      2.00000
      3     -24.1814      2.00000
      4     -24.0475      2.00000
      5     -23.8201      2.00000
      6     -23.6886      2.00000
      7     -23.4743      2.00000
      8     -23.3431      2.00000
      9     -23.1292      2.00000
     10     -22.9981      2.00000
     11     -22.7842      2.00000
     12     -22.6531      2.00000
     13     -22.4393      2.00000
     14     -22.3082      2.00000
     15     -22.0944      2.00000
     16     -21.9633      2.00000
     17     -21.7496      2.00000
     18     -21.6185      2.00000
     19     -21.4048      2.00000
     20     -21.2737      2.00000
     21     -21.0600      2.00000
     22     -20.9289      2.00000
     23     -20.7152      2.00000
     24     -20.5841      2.00000
     25     -20.3704      2.00000
     26     -20.2393      2.00000
     27     -20.0256      2.00000
     28     -19.8945      2.00000
     29     -19.6808      2.00000
     30     -19.5497      2.00000
     31     -19.3360      2.00000
     32     -19.2049      2.00000
     33     -18.9912      2.00000
     34     -18.8601      2.00000
     35     -18.6466      2.00000
     36     -18.5155      2.00000
     37     -18.3029      2.00000
     38     -18.1735      2.00000
     39     -17.9083      2.00000
     40     -17.7989      2.00000
     41     -16.3669      2.00000
     42     -16.3506      2.00000
     43     -15.7258      2.00000
     44     -15.6996      2.00000
     45     -15.3294      2.00000
     46     -15.3004      2.00000
     47     -14.9763      2.00000
     48     -14.9464      2.00000
     49     -14.6306      2.00000
     50     -14.6004      2.00000
     51     -14.2856      2.00000
     52     -14.2554      2.00000
     53     -13.9406      2.00000
     54     -13.9104      2.00000
     55     -13.5958      2.00000
     56     -13.5656      2.00000
     57     -13.2509      2.00000
     58     -13.2207      2.00000
     59     -12.9061      2.00000
     60     -12.8759      2.00000
     61     -12.5613      2.00000
     62     -12.5311      2.00000
     63     -12.2165      2.00000
     64     -12.1863      2.00000
     65     -11.8717      2.00000
     66     -11.8415      2.00000
     67     -11.5269      2.00000
     68     -11.4967      2.00000
     69     -11.3223      2.00000
     70     -11.1821      2.00000
     71     -11.1519      2.00000
     72     -11.1180      2.00000
     73     -11.0356      2.00000
     74     -10.8373      2.00000
     75     -10.8072      2.00000
     76     -10.8071      2.00000
     77     -10.7307      2.00000
     78     -10.5725      2.00000
     79     -10.4925      2.00000
     80     -10.4623      2.00000
     81     -10.4377      2.00000
     82     -10.4328      2.00000
     83     -10.3432      2.00000
     84     -10.3357      2.00000
     85     -10.1995      2.00000
     86     -10.1846      2.00000
     87     -10.1468      2.00000
     88     -10.1162      2.00000
     89     -10.0441      2.00000
     90      -9.9889      2.00000
     91      -9.8519      2.00000
     92      -9.8144      2.00000
     93      -9.7948      2.00000
     94      -9.7848      2.00000
     95      -9.7567      2.00000
     96      -9.7492      2.00000
     97      -9.6910      2.00000
     98      -9.6432      2.00000
     99      -9.5002      2.00000
    100      -9.4634      2.00000
    101      -9.4241      2.00000
    102      -9.3832      2.00000
    103      -9.3453      2.00000
    104      -9.2982      2.00000
    105      -9.2932      2.00000
    106      -9.2308      2.00000
    107      -9.1547      2.00000
    108      -9.1178      2.00000
    109      -9.0768      2.00000
    110      -9.0354      2.00000
    111      -9.0002      2.00000
    112      -8.9533      2.00000
    113      -8.8097      2.00000
    114      -8.7728      2.00000
    115      -8.7317      2.00000
    116      -8.6903      2.00000
    117      -8.6553      2.00000
    118      -8.6084      2.00000
    119      -8.4649      2.00000
    120      -8.4278      2.00000
    121      -8.3867      2.00000
    122      -8.3453      2.00000
    123      -8.3104      2.00000
    124      -8.2636      2.00000
    125      -8.1200      2.00000
    126      -8.0830      2.00000
    127      -8.0418      2.00000
    128      -8.0003      2.00000
    129      -7.9656      2.00000
    130      -7.9188      2.00000
    131      -7.7752      2.00000
    132      -7.7381      2.00000
    133      -7.6969      2.00000
    134      -7.6555      2.00000
    135      -7.6208      2.00000
    136      -7.5740      2.00000
    137      -7.4304      2.00000
    138      -7.3933      2.00000
    139      -7.3521      2.00000
    140      -7.3106      2.00000
    141      -7.2760      2.00000
    142      -7.2292      2.00000
    143      -7.0856      2.00000
    144      -7.0486      2.00000
    145      -7.0073      2.00000
    146      -6.9659      2.00000
    147      -6.9312      2.00000
    148      -6.8844      2.00000
    149      -6.7408      2.00000
    150      -6.7037      2.00000
    151      -6.6625      2.00000
    152      -6.6211      2.00000
    153      -6.5864      2.00000
    154      -6.5396      2.00000
    155      -6.3960      2.00000
    156      -6.3589      2.00000
    157      -6.3177      2.00000
    158      -6.2763      2.00000
    159      -6.2416      2.00000
    160      -6.1947      2.00000
    161      -6.0512      2.00000
    162      -6.0141      2.00000
    163      -5.9729      2.00000
    164      -5.9314      2.00000
    165      -5.8968      2.00000
    166      -5.8495      2.00000
    167      -5.7063      2.00000
    168      -5.6691      2.00000
    169      -5.6280      2.00000
    170      -5.5866      2.00000
    171      -5.5520      2.00000
    172      -5.5002      2.00000
    173      -5.3599      2.00000
    174      -5.3233      2.00000
    175      -5.2828      2.00000
    176      -5.2418      2.00000
    177      -5.2070      2.00000
    178      -5.1289      2.00000
    179      -5.0019      2.00000
    180      -4.9745      2.00000
    181      -4.9347      2.00000
    182      -4.8970      2.00000
    183      -4.8586      2.00000
    184      -4.6980      2.00000
    185      -4.6155      2.00000
    186      -4.6094      2.00000
    187      -4.5522      2.00000
    188      -4.5462      2.00000
    189      -4.4747      2.00000
    190      -4.2675      2.00000
    191      -4.2571      2.00000
    192      -4.2068      2.00000
    193      -3.9794      2.00000
    194      -3.9155      2.00000
    195      -3.8907      2.00000
    196      -3.8467      2.00000
    197      -3.7708      2.00000
    198      -3.5032      2.00000
    199      -3.4259      2.00000
    200      -3.3586      2.01305
    201      -3.3173      1.89818
    202      -3.1890      0.00000
    203      -2.8730      0.00000
    204      -2.7953      0.00000
    205      -2.4266      0.00000
    206      -2.3808      0.00000
    207      -2.2919      0.00000
    208      -2.2671      0.00000
    209      -2.0101      0.00000
    210      -1.9006      0.00000
    211      -1.7088      0.00000
    212      -1.7080      0.00000
    213      -1.6841      0.00000
    214      -1.6497      0.00000
    215      -1.5546      0.00000
    216      -1.4834      0.00000
    217      -1.3015      0.00000
    218      -1.2372      0.00000
    219      -1.2095      0.00000
    220      -1.1786      0.00000
    221      -0.9687      0.00000
    222      -0.9557      0.00000
    223      -0.8645      0.00000
    224      -0.8495      0.00000
    225      -0.7954      0.00000
    226      -0.7656      0.00000
    227      -0.6116      0.00000
    228      -0.5196      0.00000
    229      -0.4655      0.00000
    230      -0.3993      0.00000
    231      -0.3238      0.00000
    232      -0.2667      0.00000
    233      -0.1747      0.00000
    234      -0.1174      0.00000
    235      -0.0500      0.00000
    236       0.0782      0.00000
    237       0.1701      0.00000
    238       0.2280      0.00000
    239       0.2954      0.00000
    240       0.3007      0.00000
    241       0.4230      0.00000
    242       0.5149      0.00000
    243       0.5375      0.00000
    244       0.5729      0.00000
    245       0.6404      0.00000
    246       0.7678      0.00000
    247       0.8597      0.00000
    248       0.9177      0.00000
    249       0.9754      0.00000
    250       0.9852      0.00000
    251       1.1126      0.00000
    252       1.1478      0.00000
    253       1.2045      0.00000
    254       1.2626      0.00000
    255       1.3300      0.00000
    256       1.4077      0.00000
    257       1.4574      0.00000
    258       1.4990      0.00000
    259       1.5042      0.00000
    260       1.5493      0.00000
    261       1.6074      0.00000
    262       1.6749      0.00000
    263       1.8022      0.00000
    264       1.8177      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7207      2.00000
      2     -24.6100      2.00000
      3     -24.1686      2.00000
      4     -24.0603      2.00000
      5     -23.8076      2.00000
      6     -23.7013      2.00000
      7     -23.4619      2.00000
      8     -23.3558      2.00000
      9     -23.1168      2.00000
     10     -23.0108      2.00000
     11     -22.7718      2.00000
     12     -22.6658      2.00000
     13     -22.4269      2.00000
     14     -22.3209      2.00000
     15     -22.0821      2.00000
     16     -21.9760      2.00000
     17     -21.7372      2.00000
     18     -21.6312      2.00000
     19     -21.3924      2.00000
     20     -21.2864      2.00000
     21     -21.0477      2.00000
     22     -20.9416      2.00000
     23     -20.7028      2.00000
     24     -20.5968      2.00000
     25     -20.3580      2.00000
     26     -20.2519      2.00000
     27     -20.0132      2.00000
     28     -19.9071      2.00000
     29     -19.6684      2.00000
     30     -19.5623      2.00000
     31     -19.3236      2.00000
     32     -19.2175      2.00000
     33     -18.9788      2.00000
     34     -18.8728      2.00000
     35     -18.6342      2.00000
     36     -18.5281      2.00000
     37     -18.2907      2.00000
     38     -18.1861      2.00000
     39     -17.8982      2.00000
     40     -17.8097      2.00000
     41     -16.3680      2.00000
     42     -16.3544      2.00000
     43     -15.7245      2.00000
     44     -15.7041      2.00000
     45     -15.3271      2.00000
     46     -15.3036      2.00000
     47     -14.9734      2.00000
     48     -14.9490      2.00000
     49     -14.6276      2.00000
     50     -14.6029      2.00000
     51     -14.2826      2.00000
     52     -14.2579      2.00000
     53     -13.9376      2.00000
     54     -13.9129      2.00000
     55     -13.5928      2.00000
     56     -13.5680      2.00000
     57     -13.2479      2.00000
     58     -13.2232      2.00000
     59     -12.9031      2.00000
     60     -12.8784      2.00000
     61     -12.5583      2.00000
     62     -12.5336      2.00000
     63     -12.2135      2.00000
     64     -12.1888      2.00000
     65     -11.8687      2.00000
     66     -11.8440      2.00000
     67     -11.5239      2.00000
     68     -11.4992      2.00000
     69     -11.3269      2.00000
     70     -11.1791      2.00000
     71     -11.1607      2.00000
     72     -11.1544      2.00000
     73     -10.9760      2.00000
     74     -10.8343      2.00000
     75     -10.8096      2.00000
     76     -10.7853      2.00000
     77     -10.7069      2.00000
     78     -10.6094      2.00000
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    144      -7.0493      2.00000
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    200      -3.3784      2.02438
    201      -3.3676      1.59588
    202      -3.0936      0.00000
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    221      -1.0496      0.00000
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    234      -0.1100      0.00000
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    236       0.1761      0.00000
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    250       0.9559      0.00000
    251       1.0086      0.00000
    252       1.1270      0.00000
    253       1.2008      0.00000
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    261       1.6141      0.00000
    262       1.6146      0.00000
    263       1.6455      0.00000
    264       1.6666      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -24.6441      2.00000
      3     -24.1352      2.00000
      4     -24.0938      2.00000
      5     -23.7750      2.00000
      6     -23.7344      2.00000
      7     -23.4293      2.00000
      8     -23.3888      2.00000
      9     -23.0843      2.00000
     10     -23.0438      2.00000
     11     -22.7393      2.00000
     12     -22.6988      2.00000
     13     -22.3944      2.00000
     14     -22.3539      2.00000
     15     -22.0495      2.00000
     16     -22.0090      2.00000
     17     -21.7047      2.00000
     18     -21.6642      2.00000
     19     -21.3599      2.00000
     20     -21.3194      2.00000
     21     -21.0151      2.00000
     22     -20.9746      2.00000
     23     -20.6703      2.00000
     24     -20.6298      2.00000
     25     -20.3255      2.00000
     26     -20.2849      2.00000
     27     -19.9806      2.00000
     28     -19.9401      2.00000
     29     -19.6358      2.00000
     30     -19.5953      2.00000
     31     -19.2910      2.00000
     32     -19.2505      2.00000
     33     -18.9463      2.00000
     34     -18.9058      2.00000
     35     -18.6016      2.00000
     36     -18.5611      2.00000
     37     -18.2587      2.00000
     38     -18.2187      2.00000
     39     -17.8714      2.00000
     40     -17.8376      2.00000
     41     -16.3677      2.00000
     42     -16.3623      2.00000
     43     -15.7205      2.00000
     44     -15.7131      2.00000
     45     -15.3205      2.00000
     46     -15.3116      2.00000
     47     -14.9657      2.00000
     48     -14.9562      2.00000
     49     -14.6197      2.00000
     50     -14.6101      2.00000
     51     -14.2746      2.00000
     52     -14.2650      2.00000
     53     -13.9297      2.00000
     54     -13.9201      2.00000
     55     -13.5848      2.00000
     56     -13.5752      2.00000
     57     -13.2400      2.00000
     58     -13.2303      2.00000
     59     -12.8952      2.00000
     60     -12.8855      2.00000
     61     -12.5504      2.00000
     62     -12.5408      2.00000
     63     -12.2056      2.00000
     64     -12.1960      2.00000
     65     -11.8608      2.00000
     66     -11.8511      2.00000
     67     -11.5159      2.00000
     68     -11.5063      2.00000
     69     -11.3146      2.00000
     70     -11.2504      2.00000
     71     -11.1711      2.00000
     72     -11.1615      2.00000
     73     -10.8263      2.00000
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     77     -10.6737      2.00000
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     85     -10.2213      2.00000
     86     -10.1353      2.00000
     87     -10.1255      2.00000
     88     -10.0941      2.00000
     89     -10.0121      2.00000
     90      -9.9790      2.00000
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     95      -9.7564      2.00000
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     99      -9.5670      2.00000
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    200      -3.4162      2.01723
    201      -3.0678     -0.14157
    202      -2.9398      0.00000
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    238       0.1543      0.00000
    239       0.1931      0.00000
    240       0.3017      0.00000
    241       0.3816      0.00000
    242       0.4055      0.00000
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    261       1.5043      0.00000
    262       1.5197      0.00000
    263       1.5335      0.00000
    264       1.5723      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.7186      2.00000
      2     -24.6078      2.00000
      3     -24.1668      2.00000
      4     -24.0584      2.00000
      5     -23.8060      2.00000
      6     -23.6996      2.00000
      7     -23.4603      2.00000
      8     -23.3541      2.00000
      9     -23.1152      2.00000
     10     -23.0091      2.00000
     11     -22.7702      2.00000
     12     -22.6641      2.00000
     13     -22.4253      2.00000
     14     -22.3192      2.00000
     15     -22.0805      2.00000
     16     -21.9743      2.00000
     17     -21.7356      2.00000
     18     -21.6295      2.00000
     19     -21.3908      2.00000
     20     -21.2847      2.00000
     21     -21.0461      2.00000
     22     -20.9399      2.00000
     23     -20.7012      2.00000
     24     -20.5951      2.00000
     25     -20.3564      2.00000
     26     -20.2503      2.00000
     27     -20.0116      2.00000
     28     -19.9055      2.00000
     29     -19.6668      2.00000
     30     -19.5606      2.00000
     31     -19.3220      2.00000
     32     -19.2159      2.00000
     33     -18.9772      2.00000
     34     -18.8711      2.00000
     35     -18.6326      2.00000
     36     -18.5264      2.00000
     37     -18.2893      2.00000
     38     -18.1845      2.00000
     39     -17.8975      2.00000
     40     -17.8090      2.00000
     41     -16.3587      2.00000
     42     -16.3460      2.00000
     43     -15.7197      2.00000
     44     -15.6974      2.00000
     45     -15.3242      2.00000
     46     -15.3000      2.00000
     47     -14.9714      2.00000
     48     -14.9465      2.00000
     49     -14.6257      2.00000
     50     -14.6006      2.00000
     51     -14.2807      2.00000
     52     -14.2556      2.00000
     53     -13.9358      2.00000
     54     -13.9106      2.00000
     55     -13.5909      2.00000
     56     -13.5658      2.00000
     57     -13.2460      2.00000
     58     -13.2209      2.00000
     59     -12.9012      2.00000
     60     -12.8761      2.00000
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     62     -12.5313      2.00000
     63     -12.2116      2.00000
     64     -12.1865      2.00000
     65     -11.8668      2.00000
     66     -11.8417      2.00000
     67     -11.5220      2.00000
     68     -11.4969      2.00000
     69     -11.3742      2.00000
     70     -11.1772      2.00000
     71     -11.1718      2.00000
     72     -11.1521      2.00000
     73     -10.9566      2.00000
     74     -10.8401      2.00000
     75     -10.8324      2.00000
     76     -10.8073      2.00000
     77     -10.7222      2.00000
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     80     -10.4876      2.00000
     81     -10.4625      2.00000
     82     -10.3988      2.00000
     83     -10.3951      2.00000
     84     -10.3298      2.00000
     85     -10.2099      2.00000
     86     -10.2034      2.00000
     87     -10.1420      2.00000
     88     -10.1166      2.00000
     89     -10.0252      2.00000
     90      -9.9298      2.00000
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     92      -9.8892      2.00000
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     94      -9.7886      2.00000
     95      -9.7806      2.00000
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 k-point     5 :       0.2000    0.2000    0.0000
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      2     -24.6182      2.00000
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     10     -23.0193      2.00000
     11     -22.7601      2.00000
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     15     -22.0703      2.00000
     16     -21.9845      2.00000
     17     -21.7255      2.00000
     18     -21.6396      2.00000
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     20     -21.2948      2.00000
     21     -21.0359      2.00000
     22     -20.9501      2.00000
     23     -20.6911      2.00000
     24     -20.6052      2.00000
     25     -20.3463      2.00000
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     27     -20.0015      2.00000
     28     -19.9156      2.00000
     29     -19.6567      2.00000
     30     -19.5708      2.00000
     31     -19.3119      2.00000
     32     -19.2260      2.00000
     33     -18.9671      2.00000
     34     -18.8812      2.00000
     35     -18.6225      2.00000
     36     -18.5366      2.00000
     37     -18.2793      2.00000
     38     -18.1945      2.00000
     39     -17.8893      2.00000
     40     -17.8178      2.00000
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     42     -16.3518      2.00000
     43     -15.7204      2.00000
     44     -15.7034      2.00000
     45     -15.3231      2.00000
     46     -15.3036      2.00000
     47     -14.9695      2.00000
     48     -14.9491      2.00000
     49     -14.6236      2.00000
     50     -14.6031      2.00000
     51     -14.2786      2.00000
     52     -14.2581      2.00000
     53     -13.9337      2.00000
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     56     -13.5682      2.00000
     57     -13.2439      2.00000
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     60     -12.8786      2.00000
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     65     -11.8647      2.00000
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     67     -11.5199      2.00000
     68     -11.4994      2.00000
     69     -11.3374      2.00000
     70     -11.2013      2.00000
     71     -11.1751      2.00000
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     84     -10.3135      2.00000
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     86     -10.1396      2.00000
     87     -10.1188      2.00000
     88     -10.1092      2.00000
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    263       1.7275      0.00000
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 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -24.6456      2.00000
      3     -24.1291      2.00000
      4     -24.0956      2.00000
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     10     -23.0458      2.00000
     11     -22.7336      2.00000
     12     -22.7008      2.00000
     13     -22.3887      2.00000
     14     -22.3559      2.00000
     15     -22.0438      2.00000
     16     -22.0110      2.00000
     17     -21.6990      2.00000
     18     -21.6662      2.00000
     19     -21.3542      2.00000
     20     -21.3214      2.00000
     21     -21.0094      2.00000
     22     -20.9766      2.00000
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     24     -20.6318      2.00000
     25     -20.3198      2.00000
     26     -20.2870      2.00000
     27     -19.9750      2.00000
     28     -19.9422      2.00000
     29     -19.6301      2.00000
     30     -19.5973      2.00000
     31     -19.2853      2.00000
     32     -19.2525      2.00000
     33     -18.9406      2.00000
     34     -18.9078      2.00000
     35     -18.5959      2.00000
     36     -18.5631      2.00000
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     38     -18.2209      2.00000
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     40     -17.8403      2.00000
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     43     -15.7203      2.00000
     44     -15.7143      2.00000
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     47     -14.9638      2.00000
     48     -14.9559      2.00000
     49     -14.6177      2.00000
     50     -14.6097      2.00000
     51     -14.2726      2.00000
     52     -14.2646      2.00000
     53     -13.9277      2.00000
     54     -13.9197      2.00000
     55     -13.5828      2.00000
     56     -13.5748      2.00000
     57     -13.2380      2.00000
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     59     -12.8932      2.00000
     60     -12.8852      2.00000
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     70     -11.2594      2.00000
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    192      -4.2280      2.00000
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    194      -3.9306      2.00000
    195      -3.9057      2.00000
    196      -3.8377      2.00000
    197      -3.6172      2.00000
    198      -3.5519      2.00000
    199      -3.3983      2.00000
    200      -3.3411      2.05092
    201      -3.1362     -0.05975
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    203      -2.7303      0.00000
    204      -2.6890      0.00000
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    215      -1.3363      0.00000
    216      -1.2802      0.00000
    217      -1.2323      0.00000
    218      -1.0461      0.00000
    219      -1.0406      0.00000
    220      -0.9250      0.00000
    221      -0.8814      0.00000
    222      -0.7806      0.00000
    223      -0.6985      0.00000
    224      -0.6902      0.00000
    225      -0.6217      0.00000
    226      -0.5681      0.00000
    227      -0.5348      0.00000
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    229      -0.3439      0.00000
    230      -0.2208      0.00000
    231      -0.1898      0.00000
    232      -0.1620      0.00000
    233      -0.1271      0.00000
    234      -0.0082      0.00000
    235       0.0012      0.00000
    236       0.1249      0.00000
    237       0.1551      0.00000
    238       0.1878      0.00000
    239       0.3366      0.00000
    240       0.3404      0.00000
    241       0.3461      0.00000
    242       0.4698      0.00000
    243       0.4999      0.00000
    244       0.5600      0.00000
    245       0.6815      0.00000
    246       0.6909      0.00000
    247       0.8146      0.00000
    248       0.8447      0.00000
    249       0.9007      0.00000
    250       1.0263      0.00000
    251       1.0357      0.00000
    252       1.0562      0.00000
    253       1.1594      0.00000
    254       1.1685      0.00000
    255       1.1896      0.00000
    256       1.2179      0.00000
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    258       1.3805      0.00000
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    260       1.5344      0.00000
    261       1.5558      0.00000
    262       1.7159      0.00000
    263       1.7180      0.00000
    264       1.7382      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
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      2     -24.6385      2.00000
      3     -24.1303      2.00000
      4     -24.0888      2.00000
      5     -23.7706      2.00000
      6     -23.7300      2.00000
      7     -23.4251      2.00000
      8     -23.3845      2.00000
      9     -23.0800      2.00000
     10     -23.0395      2.00000
     11     -22.7350      2.00000
     12     -22.6945      2.00000
     13     -22.3901      2.00000
     14     -22.3495      2.00000
     15     -22.0452      2.00000
     16     -22.0047      2.00000
     17     -21.7004      2.00000
     18     -21.6598      2.00000
     19     -21.3556      2.00000
     20     -21.3150      2.00000
     21     -21.0108      2.00000
     22     -20.9703      2.00000
     23     -20.6660      2.00000
     24     -20.6255      2.00000
     25     -20.3212      2.00000
     26     -20.2806      2.00000
     27     -19.9764      2.00000
     28     -19.9358      2.00000
     29     -19.6316      2.00000
     30     -19.5910      2.00000
     31     -19.2868      2.00000
     32     -19.2462      2.00000
     33     -18.9420      2.00000
     34     -18.9014      2.00000
     35     -18.5974      2.00000
     36     -18.5568      2.00000
     37     -18.2547      2.00000
     38     -18.2147      2.00000
     39     -17.8697      2.00000
     40     -17.8359      2.00000
     41     -16.3442      2.00000
     42     -16.3396      2.00000
     43     -15.7065      2.00000
     44     -15.6974      2.00000
     45     -15.3124      2.00000
     46     -15.3028      2.00000
     47     -14.9601      2.00000
     48     -14.9501      2.00000
     49     -14.6144      2.00000
     50     -14.6044      2.00000
     51     -14.2694      2.00000
     52     -14.2594      2.00000
     53     -13.9245      2.00000
     54     -13.9145      2.00000
     55     -13.5796      2.00000
     56     -13.5696      2.00000
     57     -13.2347      2.00000
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     59     -12.8899      2.00000
     60     -12.8799      2.00000
     61     -12.5452      2.00000
     62     -12.5352      2.00000
     63     -12.2004      2.00000
     64     -12.1903      2.00000
     65     -11.8555      2.00000
     66     -11.8455      2.00000
     67     -11.5107      2.00000
     68     -11.5007      2.00000
     69     -11.3861      2.00000
     70     -11.2938      2.00000
     71     -11.1659      2.00000
     72     -11.1559      2.00000
     73     -10.8598      2.00000
     74     -10.8211      2.00000
     75     -10.8121      2.00000
     76     -10.8111      2.00000
     77     -10.7637      2.00000
     78     -10.6705      2.00000
     79     -10.6643      2.00000
     80     -10.5445      2.00000
     81     -10.4763      2.00000
     82     -10.4663      2.00000
     83     -10.3265      2.00000
     84     -10.2748      2.00000
     85     -10.2526      2.00000
     86     -10.1570      2.00000
     87     -10.1308      2.00000
     88     -10.1207      2.00000
     89     -10.0682      2.00000
     90     -10.0308      2.00000
     91      -9.9309      2.00000
     92      -9.8752      2.00000
     93      -9.8615      2.00000
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     95      -9.7699      2.00000
     96      -9.7584      2.00000
     97      -9.6692      2.00000
     98      -9.6603      2.00000
     99      -9.5778      2.00000
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    125      -8.1974      2.00000
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    201      -3.1270     -0.13061
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    205      -2.3145      0.00000
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    240       0.3577      0.00000
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    263       1.6809      0.00000
    264       1.8621      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.6764      2.00000
      2     -24.6421      2.00000
      3     -24.1260      2.00000
      4     -24.0925      2.00000
      5     -23.7665      2.00000
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      7     -23.4210      2.00000
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     10     -23.0431      2.00000
     11     -22.7310      2.00000
     12     -22.6981      2.00000
     13     -22.3860      2.00000
     14     -22.3532      2.00000
     15     -22.0412      2.00000
     16     -22.0083      2.00000
     17     -21.6963      2.00000
     18     -21.6635      2.00000
     19     -21.3516      2.00000
     20     -21.3187      2.00000
     21     -21.0068      2.00000
     22     -20.9739      2.00000
     23     -20.6620      2.00000
     24     -20.6291      2.00000
     25     -20.3171      2.00000
     26     -20.2843      2.00000
     27     -19.9723      2.00000
     28     -19.9395      2.00000
     29     -19.6275      2.00000
     30     -19.5947      2.00000
     31     -19.2827      2.00000
     32     -19.2499      2.00000
     33     -18.9380      2.00000
     34     -18.9051      2.00000
     35     -18.5933      2.00000
     36     -18.5605      2.00000
     37     -18.2508      2.00000
     38     -18.2183      2.00000
     39     -17.8666      2.00000
     40     -17.8393      2.00000
     41     -16.3529      2.00000
     42     -16.3489      2.00000
     43     -15.7116      2.00000
     44     -15.7048      2.00000
     45     -15.3140      2.00000
     46     -15.3062      2.00000
     47     -14.9603      2.00000
     48     -14.9522      2.00000
     49     -14.6144      2.00000
     50     -14.6062      2.00000
     51     -14.2694      2.00000
     52     -14.2612      2.00000
     53     -13.9244      2.00000
     54     -13.9163      2.00000
     55     -13.5796      2.00000
     56     -13.5714      2.00000
     57     -13.2347      2.00000
     58     -13.2265      2.00000
     59     -12.8899      2.00000
     60     -12.8817      2.00000
     61     -12.5451      2.00000
     62     -12.5369      2.00000
     63     -12.2003      2.00000
     64     -12.1921      2.00000
     65     -11.8555      2.00000
     66     -11.8473      2.00000
     67     -11.5107      2.00000
     68     -11.5025      2.00000
     69     -11.3466      2.00000
     70     -11.2907      2.00000
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     72     -11.1577      2.00000
     73     -11.0245      2.00000
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     84     -10.3201      2.00000
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     86     -10.2273      2.00000
     87     -10.1304      2.00000
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    242       0.5072      0.00000
    243       0.6331      0.00000
    244       0.6351      0.00000
    245       0.7899      0.00000
    246       0.8160      0.00000
    247       0.8652      0.00000
    248       0.9779      0.00000
    249       0.9799      0.00000
    250       0.9875      0.00000
    251       1.0611      0.00000
    252       1.1347      0.00000
    253       1.1608      0.00000
    254       1.3228      0.00000
    255       1.3248      0.00000
    256       1.4493      0.00000
    257       1.4795      0.00000
    258       1.5053      0.00000
    259       1.5057      0.00000
    260       1.6219      0.00000
    261       1.6676      0.00000
    262       1.6696      0.00000
    263       1.7329      0.00000
    264       1.7932      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.6651      2.00000
      2     -24.6520      2.00000
      3     -24.1151      2.00000
      4     -24.1023      2.00000
      5     -23.7560      2.00000
      6     -23.7435      2.00000
      7     -23.4105      2.00000
      8     -23.3980      2.00000
      9     -23.0655      2.00000
     10     -23.0530      2.00000
     11     -22.7205      2.00000
     12     -22.7080      2.00000
     13     -22.3756      2.00000
     14     -22.3630      2.00000
     15     -22.0307      2.00000
     16     -22.0182      2.00000
     17     -21.6859      2.00000
     18     -21.6733      2.00000
     19     -21.3411      2.00000
     20     -21.3285      2.00000
     21     -20.9963      2.00000
     22     -20.9838      2.00000
     23     -20.6515      2.00000
     24     -20.6390      2.00000
     25     -20.3067      2.00000
     26     -20.2941      2.00000
     27     -19.9619      2.00000
     28     -19.9493      2.00000
     29     -19.6170      2.00000
     30     -19.6045      2.00000
     31     -19.2722      2.00000
     32     -19.2597      2.00000
     33     -18.9275      2.00000
     34     -18.9150      2.00000
     35     -18.5828      2.00000
     36     -18.5703      2.00000
     37     -18.2405      2.00000
     38     -18.2281      2.00000
     39     -17.8584      2.00000
     40     -17.8480      2.00000
     41     -16.3660      2.00000
     42     -16.3643      2.00000
     43     -15.7193      2.00000
     44     -15.7171      2.00000
     45     -15.3158      2.00000
     46     -15.3129      2.00000
     47     -14.9596      2.00000
     48     -14.9565      2.00000
     49     -14.6134      2.00000
     50     -14.6102      2.00000
     51     -14.2683      2.00000
     52     -14.2651      2.00000
     53     -13.9233      2.00000
     54     -13.9202      2.00000
     55     -13.5785      2.00000
     56     -13.5753      2.00000
     57     -13.2336      2.00000
     58     -13.2304      2.00000
     59     -12.8888      2.00000
     60     -12.8856      2.00000
     61     -12.5440      2.00000
     62     -12.5408      2.00000
     63     -12.1992      2.00000
     64     -12.1960      2.00000
     65     -11.8544      2.00000
     66     -11.8512      2.00000
     67     -11.5096      2.00000
     68     -11.5064      2.00000
     69     -11.2764      2.00000
     70     -11.2651      2.00000
     71     -11.1648      2.00000
     72     -11.1616      2.00000
     73     -11.1466      2.00000
     74     -11.0639      2.00000
     75     -10.8200      2.00000
     76     -10.8168      2.00000
     77     -10.6952      2.00000
     78     -10.6789      2.00000
     79     -10.5289      2.00000
     80     -10.4785      2.00000
     81     -10.4751      2.00000
     82     -10.4720      2.00000
     83     -10.3529      2.00000
     84     -10.2982      2.00000
     85     -10.2660      2.00000
     86     -10.2535      2.00000
     87     -10.1284      2.00000
     88     -10.1251      2.00000
     89     -10.1042      2.00000
     90     -10.0612      2.00000
     91      -9.9217      2.00000
     92      -9.8995      2.00000
     93      -9.7657      2.00000
     94      -9.7575      2.00000
     95      -9.7535      2.00000
     96      -9.7329      2.00000
     97      -9.7100      2.00000
     98      -9.6961      2.00000
     99      -9.5708      2.00000
    100      -9.5495      2.00000
    101      -9.4046      2.00000
    102      -9.3770      2.00000
    103      -9.3528      2.00000
    104      -9.3363      2.00000
    105      -9.2446      2.00000
    106      -9.2377      2.00000
    107      -9.2250      2.00000
    108      -9.2037      2.00000
    109      -9.0586      2.00000
    110      -9.0309      2.00000
    111      -9.0074      2.00000
    112      -8.9897      2.00000
    113      -8.8800      2.00000
    114      -8.8588      2.00000
    115      -8.7136      2.00000
    116      -8.6859      2.00000
    117      -8.6624      2.00000
    118      -8.6446      2.00000
    119      -8.5352      2.00000
    120      -8.5139      2.00000
    121      -8.3686      2.00000
    122      -8.3410      2.00000
    123      -8.3175      2.00000
    124      -8.2996      2.00000
    125      -8.1903      2.00000
    126      -8.1690      2.00000
    127      -8.0238      2.00000
    128      -7.9961      2.00000
    129      -7.9727      2.00000
    130      -7.9547      2.00000
    131      -7.8455      2.00000
    132      -7.8242      2.00000
    133      -7.6789      2.00000
    134      -7.6512      2.00000
    135      -7.6279      2.00000
    136      -7.6098      2.00000
    137      -7.5007      2.00000
    138      -7.4794      2.00000
    139      -7.3341      2.00000
    140      -7.3064      2.00000
    141      -7.2831      2.00000
    142      -7.2650      2.00000
    143      -7.1559      2.00000
    144      -7.1346      2.00000
    145      -6.9893      2.00000
    146      -6.9616      2.00000
    147      -6.9383      2.00000
    148      -6.9202      2.00000
    149      -6.8111      2.00000
    150      -6.7898      2.00000
    151      -6.6445      2.00000
    152      -6.6168      2.00000
    153      -6.5935      2.00000
    154      -6.5754      2.00000
    155      -6.4663      2.00000
    156      -6.4450      2.00000
    157      -6.2997      2.00000
    158      -6.2720      2.00000
    159      -6.2487      2.00000
    160      -6.2306      2.00000
    161      -6.1215      2.00000
    162      -6.1002      2.00000
    163      -5.9549      2.00000
    164      -5.9272      2.00000
    165      -5.9038      2.00000
    166      -5.8858      2.00000
    167      -5.7765      2.00000
    168      -5.7551      2.00000
    169      -5.6098      2.00000
    170      -5.5822      2.00000
    171      -5.5587      2.00000
    172      -5.5409      2.00000
    173      -5.4290      2.00000
    174      -5.4069      2.00000
    175      -5.2630      2.00000
    176      -5.2361      2.00000
    177      -5.2116      2.00000
    178      -5.1958      2.00000
    179      -5.0633      2.00000
    180      -5.0390      2.00000
    181      -4.9106      2.00000
    182      -4.8787      2.00000
    183      -4.8551      2.00000
    184      -4.8460      2.00000
    185      -4.6337      2.00000
    186      -4.6033      2.00000
    187      -4.5553      2.00000
    188      -4.5030      2.00000
    189      -4.4466      2.00000
    190      -4.4243      2.00000
    191      -4.2167      2.00000
    192      -4.1643      2.00000
    193      -4.0000      2.00000
    194      -3.9597      2.00000
    195      -3.8607      2.00000
    196      -3.8087      2.00000
    197      -3.5709      2.00000
    198      -3.5639      2.00000
    199      -3.3151      2.00000
    200      -3.2935      0.08976
    201      -3.2799      0.00000
    202      -3.2127      0.00000
    203      -2.7321      0.00000
    204      -2.7158      0.00000
    205      -2.3737      0.00000
    206      -2.3254      0.00000
    207      -2.1669      0.00000
    208      -2.0955      0.00000
    209      -1.8667      0.00000
    210      -1.8124      0.00000
    211      -1.6748      0.00000
    212      -1.6157      0.00000
    213      -1.4988      0.00000
    214      -1.4282      0.00000
    215      -1.2741      0.00000
    216      -1.1863      0.00000
    217      -1.1830      0.00000
    218      -1.1074      0.00000
    219      -1.0550      0.00000
    220      -0.9343      0.00000
    221      -0.8469      0.00000
    222      -0.8037      0.00000
    223      -0.7551      0.00000
    224      -0.6838      0.00000
    225      -0.4980      0.00000
    226      -0.4511      0.00000
    227      -0.4042      0.00000
    228      -0.3315      0.00000
    229      -0.1523      0.00000
    230      -0.1041      0.00000
    231      -0.1031      0.00000
    232      -0.0577      0.00000
    233       0.0151      0.00000
    234       0.1150      0.00000
    235       0.1845      0.00000
    236       0.1928      0.00000
    237       0.2413      0.00000
    238       0.2871      0.00000
    239       0.3604      0.00000
    240       0.4725      0.00000
    241       0.5376      0.00000
    242       0.5861      0.00000
    243       0.6320      0.00000
    244       0.7053      0.00000
    245       0.8034      0.00000
    246       0.8824      0.00000
    247       0.9143      0.00000
    248       0.9309      0.00000
    249       0.9768      0.00000
    250       0.9922      0.00000
    251       1.0501      0.00000
    252       1.2273      0.00000
    253       1.2757      0.00000
    254       1.3193      0.00000
    255       1.3217      0.00000
    256       1.3907      0.00000
    257       1.3949      0.00000
    258       1.4187      0.00000
    259       1.5721      0.00000
    260       1.5742      0.00000
    261       1.6100      0.00000
    262       1.6205      0.00000
    263       1.6665      0.00000
    264       1.7130      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.457  13.912   0.000  -0.001   0.003  -0.000   0.008  -0.012
 13.912  18.507   0.000  -0.002   0.004  -0.000   0.011  -0.016
  0.000   0.000  -4.538  -0.000  -0.000   8.877   0.000   0.000
 -0.001  -0.002  -0.000  -4.554   0.017   0.000   8.900  -0.027
  0.003   0.004  -0.000   0.017  -4.555   0.000  -0.027   8.902
 -0.000  -0.000   8.877   0.000   0.000 -19.510  -0.000  -0.000
  0.008   0.011   0.000   8.900  -0.027  -0.000 -19.544   0.041
 -0.012  -0.016   0.000  -0.027   8.902  -0.000   0.041 -19.546
 total augmentation occupancy for first ion, spin component:           1
  8.616  -3.872   0.000  -0.803   0.876   0.000  -0.151   0.162
 -3.872   1.859  -0.000   0.490  -0.547   0.000   0.092  -0.098
  0.000   0.000   1.202   0.000   0.000   0.073   0.000   0.000
 -0.803   0.490   0.000   1.733  -0.544   0.000   0.155  -0.087
  0.876  -0.547   0.000  -0.544   1.809   0.000  -0.087   0.164
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.151   0.092   0.000   0.155  -0.087   0.000   0.016  -0.013
  0.162  -0.098   0.000  -0.087   0.164   0.000  -0.013   0.018


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


    CHARGE:  cpu time     10.4806: real time     10.5588
    FORLOC:  cpu time      0.9325: real time      0.9377
    FORNL :  cpu time     64.3425: real time     64.9066
    STRESS:  cpu time    342.0583: real time    345.0695
    FORCOR:  cpu time      2.2023: real time      2.2170
    FORHAR:  cpu time      1.3187: real time      1.3251
    MIXING:  cpu time      0.1541: real time      0.1553
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -8.03771

 E6    (eV) :    -6.0149
 E8    (eV) :    -2.0228
 % E8        : 25.17
    FORVDW:  cpu time      2.0948: real time      2.1044

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   258.42028   258.42028   258.42028
  Ewald  727481.91946721412.34079************    -0.00000     0.00000 -6087.27988
  Hartree730139.04632728512.81267************     0.00000    -0.00000 -1755.45688
  E(xc)   -1535.29931 -1565.68520 -1538.63950     0.00000     0.00000   -29.52030
  Local  ************************************    -0.00000    -0.00000  7152.75594
  n-local  -669.86670  -555.45655  -658.17429     0.00651    -0.61532   106.94988
  augment    22.37193    23.40656    22.46358     0.00000     0.00000     1.10287
  Kinetic  6360.76242  6995.80510  6427.66052    -1.75097     2.54446   608.89609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.56593   -10.04821    -9.29422     0.00000    -0.00000    -0.64897
  -------------------------------------------------------------------------------------
  Total       2.82189    -0.17024     2.79500     0.00000     0.00000    -3.20126
  in kB       1.64015    -0.09895     1.62451     0.00000     0.00000    -1.86064
  external pressure =        1.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2756.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 99.125793030     0.000000000  0.000000000  0.010088192

  length of vectors
     5.846349083  4.756604528144.209340061     0.248841019  0.210234001  0.010088192


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 0.939E-13 -.214E+04   -.105E+03 0.236E-15 0.214E+04   0.340E+01 -.323E-17 -.239E+01   -.891E-04 0.139E-13 0.103E-03
   0.971E+02 0.250E-13 -.436E+03   -.102E+03 -.106E-14 0.441E+03   0.480E+01 -.145E-17 -.450E+01   -.871E-06 0.281E-14 -.486E-02
   0.971E+02 0.141E-11 -.827E+01   -.102E+03 -.107E-14 0.130E+02   0.480E+01 -.152E-17 -.450E+01   -.520E-08 0.469E-14 -.478E-02
   0.971E+02 0.837E-12 -.193E+04   -.102E+03 -.187E-14 0.194E+04   0.473E+01 -.878E-18 -.441E+01   0.300E-05 0.119E-13 -.449E-02
   0.971E+02 0.146E-13 -.172E+04   -.102E+03 -.160E-14 0.173E+04   0.480E+01 0.690E-18 -.450E+01   -.979E-05 0.905E-14 -.501E-02
   0.971E+02 -.577E-14 0.106E+04   -.102E+03 -.968E-16 -.106E+04   0.480E+01 -.123E-18 -.450E+01   0.637E-05 -.463E-14 -.473E-02
   0.971E+02 0.252E-12 0.848E+03   -.102E+03 -.150E-14 -.843E+03   0.480E+01 -.104E-17 -.450E+01   0.234E-04 -.114E-13 -.483E-02
   0.971E+02 0.211E-12 -.436E+03   -.102E+03 -.118E-14 0.441E+03   0.480E+01 -.134E-17 -.450E+01   -.871E-06 0.593E-15 -.486E-02
   0.971E+02 0.626E-13 -.222E+03   -.102E+03 -.111E-14 0.227E+03   0.480E+01 0.121E-17 -.450E+01   -.161E-05 0.102E-14 -.476E-02
   0.971E+02 0.943E-13 -.129E+04   -.102E+03 -.113E-14 0.130E+04   0.480E+01 -.808E-18 -.450E+01   -.203E-05 0.997E-14 -.546E-02
   0.971E+02 0.561E-12 0.106E+04   -.102E+03 0.459E-15 -.106E+04   0.480E+01 0.256E-18 -.450E+01   0.637E-05 -.121E-13 -.473E-02
   0.971E+02 0.158E-12 0.848E+03   -.102E+03 -.226E-14 -.843E+03   0.480E+01 -.161E-17 -.450E+01   0.234E-04 -.413E-14 -.483E-02
   0.971E+02 0.567E-12 -.151E+04   -.102E+03 0.423E-15 0.151E+04   0.480E+01 -.240E-18 -.450E+01   -.799E-05 -.225E-14 -.529E-02
   0.971E+02 0.119E-11 -.222E+03   -.102E+03 -.149E-15 0.227E+03   0.480E+01 -.107E-17 -.450E+01   -.161E-05 -.259E-14 -.476E-02
   0.971E+02 0.201E-13 0.634E+03   -.102E+03 -.739E-15 -.629E+03   0.480E+01 0.328E-18 -.450E+01   -.267E-05 0.728E-14 -.482E-02
   0.971E+02 0.806E-12 0.420E+03   -.102E+03 -.223E-14 -.415E+03   0.480E+01 0.159E-17 -.450E+01   -.151E-06 0.937E-14 -.487E-02
   0.971E+02 0.361E-13 -.827E+01   -.102E+03 -.144E-14 0.130E+02   0.480E+01 -.156E-17 -.450E+01   -.520E-08 0.758E-14 -.478E-02
   0.971E+02 0.302E-12 -.172E+04   -.102E+03 -.353E-15 0.173E+04   0.480E+01 0.539E-18 -.450E+01   -.979E-05 0.847E-14 -.501E-02
   0.971E+02 -.544E-14 -.151E+04   -.102E+03 0.197E-14 0.151E+04   0.480E+01 -.739E-18 -.450E+01   -.799E-05 0.460E-15 -.529E-02
   0.971E+02 -.622E-13 0.420E+03   -.102E+03 -.127E-14 -.415E+03   0.480E+01 -.160E-17 -.450E+01   -.151E-06 0.121E-13 -.487E-02
   0.971E+02 0.888E-12 0.206E+03   -.102E+03 0.983E-15 -.201E+03   0.480E+01 -.802E-18 -.450E+01   0.166E-05 0.140E-13 -.487E-02
   0.971E+02 0.135E-12 0.634E+03   -.102E+03 -.120E-14 -.629E+03   0.480E+01 -.417E-18 -.450E+01   -.267E-05 0.474E-14 -.482E-02
   0.971E+02 0.296E-12 0.128E+04   -.102E+03 0.471E-15 -.127E+04   0.480E+01 0.115E-17 -.450E+01   -.641E-05 0.104E-13 -.459E-02
   0.971E+02 0.502E-13 0.206E+03   -.102E+03 0.101E-14 -.201E+03   0.480E+01 -.204E-18 -.450E+01   0.166E-05 0.164E-13 -.487E-02
   0.971E+02 0.297E-12 0.149E+04   -.102E+03 -.856E-15 -.149E+04   0.480E+01 -.347E-18 -.450E+01   -.111E-04 0.376E-14 -.451E-02
   0.971E+02 0.591E-12 0.170E+04   -.102E+03 -.220E-15 -.170E+04   0.481E+01 -.284E-17 -.449E+01   0.838E-04 -.452E-14 -.429E-02
   0.971E+02 0.491E-12 -.129E+04   -.102E+03 -.160E-14 0.130E+04   0.480E+01 -.681E-18 -.450E+01   -.203E-05 0.711E-14 -.546E-02
   0.971E+02 -.761E-13 -.864E+03   -.102E+03 -.163E-14 0.869E+03   0.480E+01 0.117E-17 -.450E+01   0.320E-06 0.637E-14 -.513E-02
   0.971E+02 0.419E-12 -.650E+03   -.102E+03 0.678E-15 0.655E+03   0.480E+01 0.110E-17 -.450E+01   0.138E-05 0.101E-14 -.498E-02
   0.971E+02 0.658E-12 -.108E+04   -.102E+03 -.157E-14 0.108E+04   0.480E+01 -.923E-18 -.450E+01   0.791E-06 0.445E-14 -.535E-02
   0.100E+03 0.837E-12 -.214E+04   -.105E+03 0.273E-15 0.214E+04   0.340E+01 0.334E-17 -.239E+01   -.891E-04 0.155E-13 0.103E-03
   0.971E+02 0.178E-13 -.193E+04   -.102E+03 -.207E-14 0.194E+04   0.473E+01 0.132E-17 -.441E+01   0.300E-05 0.105E-13 -.449E-02
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 -----------------------------------------------------------------------------------------------
   0.748E+03 0.333E-10 -.683E+03   -.529E-11 -.332E-13 0.000E+00   -.726E+03 -.614E-17 0.706E+03   0.236E-02 -.992E-13 -.436E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -76.96726      0.00000     78.37489        -1.154571      0.000000      0.809550
    -58.14124      0.00000     55.02493        -0.001168     -0.000000      0.054128
    -49.04998      2.37830     49.18745        -0.001058      0.000000      0.054092
    -76.80639      2.37830     75.45615        -0.062179     -0.000000      0.097394
    -76.64552      0.00000     72.53740        -0.004424      0.000000      0.056525
    -36.55292      0.00000     34.59372        -0.001054     -0.000000      0.054123
    -36.71379      2.37830     37.51247        -0.001142      0.000000      0.054150
    -55.21807      2.37830     55.02493        -0.001168     -0.000000      0.054128
    -55.05720      0.00000     52.10619        -0.001150     -0.000000      0.054141
    -70.47743      0.00000     66.69991        -0.001177      0.000000      0.054118
    -33.62975      2.37830     34.59372        -0.001054     -0.000000      0.054123
    -39.63697      0.00000     37.51247        -0.001142     -0.000000      0.054150
    -70.63830      2.37830     69.61866        -0.001295     -0.000000      0.054148
    -52.13402      2.37830     52.10619        -0.001150      0.000000      0.054141
    -42.72101      0.00000     40.43121        -0.001163      0.000000      0.054150
    -42.88188      2.37830     43.34996        -0.001092      0.000000      0.054120
    -51.97315      0.00000     49.18745        -0.001058     -0.000000      0.054092
    -73.72234      2.37830     72.53740        -0.004424     -0.000000      0.056525
    -73.56147      0.00000     69.61866        -0.001295     -0.000000      0.054148
    -45.80506      0.00000     43.34996        -0.001092      0.000000      0.054120
    -45.96593      2.37830     46.26870        -0.001025     -0.000000      0.054090
    -39.79784      2.37830     40.43121        -0.001163     -0.000000      0.054150
    -33.46887      0.00000     31.67498        -0.001030     -0.000000      0.054216
    -48.88910      0.00000     46.26870        -0.001025     -0.000000      0.054090
    -27.46165      2.37830     28.75623        -0.001896     -0.000000      0.055229
    -24.37761      2.37830     25.83749        -0.038804     -0.000000      0.080291
    -67.55425      2.37830     66.69991        -0.001177     -0.000000      0.054118
    -64.30933      0.00000     60.86242        -0.001041      0.000000      0.054090
    -58.30211      2.37830     57.94368        -0.001108      0.000000      0.054116
    -64.47021      2.37830     63.78117        -0.001074     -0.000000      0.054076
    -79.89044      2.37830     78.37489        -1.154571      0.000000      0.809550
    -79.72957      0.00000     75.45615        -0.062179      0.000000      0.097394
    -27.30078      0.00000     25.83749        -0.038804     -0.000000      0.080291
    -24.21674      0.00000     22.91874        -0.998960      0.000000      0.949669
    -67.39338      0.00000     63.78117        -0.001074      0.000000      0.054076
    -21.29356      2.37830     22.91874        -0.998960      0.000000      0.949669
    -61.38616      2.37830     60.86242        -0.001041     -0.000000      0.054090
    -61.22529      0.00000     57.94368        -0.001108      0.000000      0.054116
    -30.38483      0.00000     28.75623        -0.001896      0.000000      0.055229
    -30.54570      2.37830     31.67498        -0.001030      0.000000      0.054216
    -71.43173      2.37830     70.36956        -0.078941     -0.000000     -0.205459
    -49.84340      2.37830     49.93835        -0.079052     -0.000000     -0.205342
    -49.68253      0.00000     47.01960        -0.079027     -0.000000     -0.205367
    -65.10276      0.00000     61.61333        -0.079014     -0.000000     -0.205398
    -58.93467      0.00000     55.77584        -0.079021      0.000000     -0.205368
    -52.92745      2.37830     52.85709        -0.079054     -0.000000     -0.205338
    -52.76658      0.00000     49.93835        -0.079052     -0.000000     -0.205342
    -62.17959      2.37830     61.61333        -0.079014      0.000000     -0.205398
    -62.01872      0.00000     58.69458        -0.079000     -0.000000     -0.205392
    -55.85063      0.00000     52.85709        -0.079054     -0.000000     -0.205338
    -68.18681      0.00000     64.53207        -0.079026     -0.000000     -0.205397
    -68.34768      2.37830     67.45081        -0.079030     -0.000000     -0.205400
    -59.09554      2.37830     58.69458        -0.079000     -0.000000     -0.205392
    -71.27086      0.00000     67.45081        -0.079030     -0.000000     -0.205400
    -56.01150      2.37830     55.77584        -0.079021     -0.000000     -0.205368
    -43.51444      0.00000     41.18211        -0.079021     -0.000000     -0.205357
    -34.26230      0.00000     32.42588        -0.079036      0.000000     -0.205324
    -25.17104      2.37830     26.58839        -0.079494     -0.000000     -0.204291
    -31.17826      0.00000     29.50714        -0.079064      0.000000     -0.205307
    -31.33913      2.37830     32.42588        -0.079036     -0.000000     -0.205324
    -77.59982      2.37830     76.20705        -0.052978     -0.000000     -0.222140
    -77.43895      0.00000     73.28830        -0.077128     -0.000000     -0.206188
    -25.01016      0.00000     23.66965        -0.107394      0.000000     -0.270234
    -80.52299      0.00000     76.20705        -0.052978      0.000000     -0.222140
    -80.68387      2.37830     79.12579         0.313232      0.000000     -0.423297
    -34.42317      2.37830     35.34462        -0.079052     -0.000000     -0.205333
    -37.34635      0.00000     35.34462        -0.079052     -0.000000     -0.205333
    -37.50722      2.37830     38.26337        -0.079053     -0.000000     -0.205333
    -22.08699      2.37830     23.66965        -0.107394      0.000000     -0.270234
    -83.60704      0.00000     79.12579         0.313232      0.000000     -0.423297
    -40.43039      0.00000     38.26337        -0.079053     -0.000000     -0.205333
    -40.59127      2.37830     41.18211        -0.079021      0.000000     -0.205357
    -74.51577      2.37830     73.28830        -0.077128     -0.000000     -0.206188
    -74.35490      0.00000     70.36956        -0.078941     -0.000000     -0.205459
    -65.26364      2.37830     64.53207        -0.079026     -0.000000     -0.205397
    -43.67531      2.37830     44.10086        -0.079004     -0.000000     -0.205377
    -46.59849      0.00000     44.10086        -0.079004     -0.000000     -0.205377
    -46.75936      2.37830     47.01960        -0.079027     -0.000000     -0.205367
    -28.09421      0.00000     26.58839        -0.079494     -0.000000     -0.204291
    -28.25508      2.37830     29.50714        -0.079064     -0.000000     -0.205307
    -69.79584      2.37830     68.82136         0.080143     -0.000000      0.151170
    -78.88711      0.00000     74.65885         0.123396      0.000000      0.121278
    -72.71902      0.00000     68.82136         0.080143     -0.000000      0.151170
    -69.63497      0.00000     65.90261         0.080099      0.000000      0.151240
    -66.71180      2.37830     65.90261         0.080099     -0.000000      0.151240
    -72.87989      2.37830     71.74010         0.082359     -0.000000      0.149679
    -75.80306      0.00000     71.74010         0.082359      0.000000      0.149679
    -75.96393      2.37830     74.65885         0.123396     -0.000000      0.121278
    -63.62775      2.37830     62.98387         0.080172      0.000000      0.151201
    -48.20752      2.37830     48.39014         0.080166     -0.000000      0.151222
    -60.54370      2.37830     60.06512         0.080207     -0.000000      0.151200
    -23.37428      0.00000     22.12144         1.131684      0.000000     -0.739910
    -20.45111      2.37830     22.12144         1.131684      0.000000     -0.739910
    -26.45833      0.00000     25.04019         0.113526     -0.000000      0.136092
    -23.53515      2.37830     25.04019         0.113526     -0.000000      0.136092
    -29.54237      0.00000     27.95893         0.081053      0.000000      0.151390
    -26.61920      2.37830     27.95893         0.081053     -0.000000      0.151390
    -32.62642      0.00000     30.87768         0.080190      0.000000      0.151382
    -29.70324      2.37830     30.87768         0.080190      0.000000      0.151382
    -35.71046      0.00000     33.79642         0.080169      0.000000      0.151266
    -32.78729      2.37830     33.79642         0.080169      0.000000      0.151266
    -38.79451      0.00000     36.71517         0.080104      0.000000      0.151272
    -35.87134      2.37830     36.71517         0.080104      0.000000      0.151272
    -41.87856      0.00000     39.63391         0.080075      0.000000      0.151280
    -38.95538      2.37830     39.63391         0.080075      0.000000      0.151280
    -44.96260      0.00000     42.55266         0.080154      0.000000      0.151238
    -42.03943      2.37830     42.55266         0.080154     -0.000000      0.151238
    -48.04665      0.00000     45.47140         0.080191     -0.000000      0.151239
    -45.12347      2.37830     45.47140         0.080191     -0.000000      0.151239
    -51.13069      0.00000     48.39014         0.080166     -0.000000      0.151222
    -81.97116      0.00000     77.57759         0.811566      0.000000     -0.335722
    -54.21474      0.00000     51.30889         0.080084     -0.000000      0.151266
    -51.29157      2.37830     51.30889         0.080084     -0.000000      0.151266
    -57.29879      0.00000     54.22763         0.080072     -0.000000      0.151244
    -54.37561      2.37830     54.22763         0.080072      0.000000      0.151244
    -60.38283      0.00000     57.14638         0.080159      0.000000      0.151197
    -57.45966      2.37830     57.14638         0.080159      0.000000      0.151197
    -63.46688      0.00000     60.06512         0.080207     -0.000000      0.151200
    -66.55092      0.00000     62.98387         0.080172     -0.000000      0.151201
    -79.04798      2.37830     77.57759         0.811566      0.000000     -0.335722
 -----------------------------------------------------------------------------------
    total drift:                               21.191941      0.000000     22.391806


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -804.14778065 eV

  energy  without entropy=     -804.14778065  energy(sigma->0) =     -804.14778065
 


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


    POTLOK:  cpu time      1.6106: real time      1.6190


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


 writing wavefunctions
     LOOP+:  cpu time   7721.2292: real time   7785.3476
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -3.313404;  400.000000 electrons
         Band energy:-0.446219E+04;  BLOECHL correction:   -0.012563

 total amount of memory used by VASP MPI-rank0   876134. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     154587. kBytes
   fftplans  :     103584. kBytes
   grid      :     183115. kBytes
   one-center:         92. kBytes
   wavefun   :     404756. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7865.058
                            User time (sec):     7723.061
                          System time (sec):      141.998
                         Elapsed time (sec):     7930.605
  
                   Maximum memory used (kb):     1521144.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4477266
                          Major page faults:          140
                 Voluntary context switches:         1369
