 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:53:17
 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 = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.773-  43 1.09  89 1.16
   2  0.500  0.500  0.738-  46 1.09  69 1.16
   3  0.000  0.000  0.703-  48 1.09  65 1.16
   4  0.000  0.000  0.392-  54 1.09  82 1.16
   5  0.000  0.000  0.599-  52 1.09  94 1.16
   6  0.000  0.000  0.426-  59 1.09  84 1.16
   7  0.500  0.500  0.461-  60 1.09  87 1.16
   8  0.000  0.000  0.461-  63 1.09  86 1.16
   9  0.500  0.500  0.496-  45 1.09  72 1.16
  10  0.500  0.500  0.392-  51 1.09  83 1.16
  11  0.500  0.500  0.703-  61 1.09  67 1.16
  12  0.000  0.000  0.496-  35 1.09  88 1.16
  13  0.500  0.500  0.530-  36 1.09  91 1.16
  14  0.000  0.000  0.634-  42 1.09  95 1.16
  15  0.500  0.500  0.669-  41 1.09  66 1.16
  16  0.000  0.000  0.530-  39 1.09  90 1.16
  17  0.500  0.500  0.565-  40 1.09  93 1.16
  18  0.000  0.000  0.565-  53 1.09  92 1.16
  19  0.500  0.500  0.599-  64 1.09  73 1.16
  20  0.000  0.000  0.669-  62 1.09  70 1.16
  21  0.000  0.000  0.357-  50 1.09  80 1.16
  22  0.500  0.500  0.426-  55 1.09  85 1.16
  23  0.000  0.000  0.288-  58 1.09  76 1.16
  24  0.500  0.500  0.253-  38 1.09  75 1.16
  25  0.500  0.500  0.773-  37 1.09  96 1.16
  26  0.500  0.500  0.357-  47 1.09  81 1.16
  27  0.000  0.000  0.322-  49 1.09  78 1.16
  28  0.500  0.500  0.634-  57 1.09  71 1.16
  29  0.500  0.500  0.288-  33 1.09  77 1.16
  30  0.500  0.500  0.322-  56 1.09  79 1.16
  31  0.000  0.000  0.738-  44 1.09  68 1.16
  32  0.000  0.000  0.253-  34 1.09  74 1.16
  33  0.500  0.500  0.297-  29 1.09
  34  0.000  0.000  0.262-  32 1.09
  35  0.000  0.000  0.504-  12 1.09
  36  0.500  0.500  0.539-  13 1.09
  37  0.500  0.500  0.781-  25 1.09
  38  0.500  0.500  0.262-  24 1.09
  39  0.000  0.000  0.539-  16 1.09
  40  0.500  0.500  0.574-  17 1.09
  41  0.500  0.500  0.678-  15 1.09
  42  0.000  0.000  0.643-  14 1.09
  43  0.000  0.000  0.781-   1 1.09
  44  0.000  0.000  0.747-  31 1.09
  45  0.500  0.500  0.504-   9 1.09
  46  0.500  0.500  0.747-   2 1.09
  47  0.500  0.500  0.366-  26 1.09
  48  0.000  0.000  0.712-   3 1.09
  49  0.000  0.000  0.331-  27 1.09
  50  0.000  0.000  0.366-  21 1.09
  51  0.500  0.500  0.401-  10 1.09
  52  0.000  0.000  0.608-   5 1.09
  53  0.000  0.000  0.574-  18 1.09
  54  0.000  0.000  0.401-   4 1.09
  55  0.500  0.500  0.435-  22 1.09
  56  0.500  0.500  0.331-  30 1.09
  57  0.500  0.500  0.643-  28 1.09
  58  0.000  0.000  0.297-  23 1.09
  59  0.000  0.000  0.435-   6 1.09
  60  0.500  0.500  0.470-   7 1.09
  61  0.500  0.500  0.712-  11 1.09
  62  0.000  0.000  0.678-  20 1.09
  63  0.000  0.000  0.470-   8 1.09
  64  0.500  0.500  0.608-  19 1.09
  65  0.000  0.000  0.694-   3 1.16
  66  0.500  0.500  0.659-  15 1.16
  67  0.500  0.500  0.694-  11 1.16
  68  0.000  0.000  0.728-  31 1.16
  69  0.500  0.500  0.728-   2 1.16
  70  0.000  0.000  0.659-  20 1.16
  71  0.500  0.500  0.625-  28 1.16
  72  0.500  0.500  0.486-   9 1.16
  73  0.500  0.500  0.590-  19 1.16
  74  0.000  0.000  0.244-  32 1.16
  75  0.500  0.500  0.244-  24 1.16
  76  0.000  0.000  0.278-  23 1.16
  77  0.500  0.500  0.278-  29 1.16
  78  0.000  0.000  0.313-  27 1.16
  79  0.500  0.500  0.313-  30 1.16
  80  0.000  0.000  0.348-  21 1.16
  81  0.500  0.500  0.348-  26 1.16
  82  0.000  0.000  0.382-   4 1.16
  83  0.500  0.500  0.382-  10 1.16
  84  0.000  0.000  0.417-   6 1.16
  85  0.500  0.500  0.417-  22 1.16
  86  0.000  0.000  0.451-   8 1.16
  87  0.500  0.500  0.451-   7 1.16
  88  0.000  0.000  0.486-  12 1.16
  89  0.000  0.000  0.763-   1 1.16
  90  0.000  0.000  0.521-  16 1.16
  91  0.500  0.500  0.521-  13 1.16
  92  0.000  0.000  0.555-  18 1.16
  93  0.500  0.500  0.555-  17 1.16
  94  0.000  0.000  0.590-   5 1.16
  95  0.000  0.000  0.625-  14 1.16
  96  0.500  0.500  0.763-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    14.3511549418
 COS(beta)  =    -0.0132280896
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.3761819813,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.2104439491, -91.4975692702)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    14.3511549418
 COS(beta)  =    -0.0132280896
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,  -3.1880909907,   0.0000000000)
 A2 = (   2.0093150310,  -3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,   1.2104439491,  91.4975692702)
 
   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       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =    14.3511549418
 COS(beta)  =    -0.0132280896
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,  -3.1880909907,   0.0000000000)
 A2 = (   2.0093150310,  -3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,   1.2104439491,  91.4975692702)
 
   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 :    1172.2447

  direct lattice vectors                    reciprocal lattice vectors
    -2.009315031 -3.188090991  0.000000000    -0.248841019 -0.156833667  0.002074791
     2.009315031 -3.188090991  0.000000000     0.248841019 -0.156833667  0.002074791
     0.000000000  1.210443949 91.497569270     0.000000000  0.000000000  0.010929252

  length of vectors
     3.768457384  3.768457384 91.505575551     0.294147848  0.294147848  0.010929252

  position of ions in fractional coordinates (direct lattice)
     0.042607368  0.042607368  0.772508259
     0.592544754  0.592544754  0.737888058
     0.142482140  0.142482140  0.703267857
     0.091918613  0.091918613  0.391686047
     0.792294298  0.792294298  0.599407254
     0.541981227  0.541981227  0.426306248
     0.992043842  0.992043842  0.460926449
     0.442106456  0.442106456  0.495546650
     0.892169070  0.892169070  0.530166852
     0.242356912  0.242356912  0.634027455
     0.692419526  0.692419526  0.668647656
     0.342231684  0.342231684  0.564787053
     0.641855999  0.641855999  0.357065846
     0.741730771  0.741730771  0.287825444
     0.291668157  0.291668157  0.253205243
     0.191793385  0.191793385  0.322445645
     0.857517860  0.857517860  0.296732143
     0.407455246  0.407455246  0.262111942
     0.557893544  0.557893544  0.504453350
     0.007956158  0.007956158  0.539073551
     0.158394457  0.158394457  0.781414958
     0.458018773  0.458018773  0.573693752
     0.808206615  0.808206615  0.677554355
     0.358144001  0.358144001  0.642934154
     0.708331843  0.708331843  0.746794757
     0.757643088  0.757643088  0.365972545
     0.258269229  0.258269229  0.712174556
     0.307580474  0.307580474  0.331352344
     0.207705702  0.207705702  0.400592746
     0.908081387  0.908081387  0.608313953
     0.657768316  0.657768316  0.435212947
     0.107830930  0.107830930  0.469833148
     0.019540444  0.019540444  0.693810803
     0.569477830  0.569477830  0.659190602
     0.469603058  0.469603058  0.728431004
     0.119415216  0.119415216  0.624570401
     0.319164760  0.319164760  0.486089597
     0.669352602  0.669352602  0.589950200
     0.168726461  0.168726461  0.243748189
     0.618789075  0.618789075  0.278368390
     0.068851689  0.068851689  0.312988591
     0.518914303  0.518914303  0.347608793
     0.968976917  0.968976917  0.382228994
     0.419039532  0.419039532  0.416849195
     0.869102146  0.869102146  0.451469396
     0.919665672  0.919665672  0.763051206
     0.769227374  0.769227374  0.520709798
     0.219289988  0.219289988  0.555329999

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2          31
                 3           3
                 4           4
                 5           5
                 6           6
                 7           8
                 8          12
                 9          16
                10          14
                11          20
                12          18
                13          21
                14          23
                15          32
                16          27
                17          58
                18          34
                19          35
                20          39
                21          43
                22          53
                23          62
                24          42
                25          44
                26          50
                27          48
                28          49
                29          54
                30          52
                31          59
                32          63
                33          65
                34          70
                35          68
                36          95
                37          88
                38          94
                39          74
                40          76
                41          78
                42          80
                43          82
                44          84
                45          86
                46          89
                47          90
                48          92

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

 
 
 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)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.031366733  0.028001097     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.010929252     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.010929252

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  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
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  0.028001      2.000000
  0.049768  0.031367  0.028001      4.000000
  0.099536  0.031367  0.028001      4.000000
  0.000000  0.062733  0.056002      2.000000
  0.049768  0.062733  0.056002      4.000000
  0.099536  0.062733  0.056002      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   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=  16322
   dimension x,y,z NGX =    40 NGY =   64 NGZ = 1200
   dimension x,y,z NGXF=    80 NGYF=  128 NGZF= 2400
   support grid    NGXF=    80 NGYF=  128 NGZF= 2400
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.69, 16.27 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.37, 32.53 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 15.60300.02*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.42       164.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.842899  1.592848  9.666643  0.710478
  Thomas-Fermi vector in A             =   1.957679
 
 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           52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2344.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-81.679921808 91.497569270     0.000000000  0.000000000  0.010929252

  length of vectors
     4.018630062  6.376181981122.651599292     0.248841019  0.210234001  0.010929252


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2344.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-81.679921808 91.497569270     0.000000000  0.000000000  0.010929252

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.03136673  0.02800110       0.080
   0.04976820  0.03136673  0.02800110       0.160
   0.09953641  0.03136673  0.02800110       0.160
   0.00000000  0.06273347  0.05600219       0.080
   0.04976820  0.06273347  0.05600219       0.160
   0.09953641  0.06273347  0.05600219       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) 
   0.00000000  0.00000000  0.77250826
   0.50000000  0.50000000  0.73788806
   0.00000000  0.00000000  0.70326786
   0.00000000  0.00000000  0.39168605
   0.00000000  0.00000000  0.59940725
   0.00000000  0.00000000  0.42630625
   0.50000000  0.50000000  0.46092645
   0.00000000  0.00000000  0.46092645
   0.50000000  0.50000000  0.49554665
   0.50000000  0.50000000  0.39168605
   0.50000000  0.50000000  0.70326786
   0.00000000  0.00000000  0.49554665
   0.50000000  0.50000000  0.53016685
   0.00000000  0.00000000  0.63402745
   0.50000000  0.50000000  0.66864766
   0.00000000  0.00000000  0.53016685
   0.50000000  0.50000000  0.56478705
   0.00000000  0.00000000  0.56478705
   0.50000000  0.50000000  0.59940725
   0.00000000  0.00000000  0.66864766
   0.00000000  0.00000000  0.35706585
   0.50000000  0.50000000  0.42630625
   0.00000000  0.00000000  0.28782544
   0.50000000  0.50000000  0.25320524
   0.50000000  0.50000000  0.77250826
   0.50000000  0.50000000  0.35706585
   0.00000000  0.00000000  0.32244565
   0.50000000  0.50000000  0.63402745
   0.50000000  0.50000000  0.28782544
   0.50000000  0.50000000  0.32244565
   0.00000000  0.00000000  0.73788806
   0.00000000  0.00000000  0.25320524
   0.50000000  0.50000000  0.29673214
   0.00000000  0.00000000  0.26211194
   0.00000000  0.00000000  0.50445335
   0.50000000  0.50000000  0.53907355
   0.50000000  0.50000000  0.78141496
   0.50000000  0.50000000  0.26211194
   0.00000000  0.00000000  0.53907355
   0.50000000  0.50000000  0.57369375
   0.50000000  0.50000000  0.67755435
   0.00000000  0.00000000  0.64293415
   0.00000000  0.00000000  0.78141496
   0.00000000  0.00000000  0.74679476
   0.50000000  0.50000000  0.50445335
   0.50000000  0.50000000  0.74679476
   0.50000000  0.50000000  0.36597255
   0.00000000  0.00000000  0.71217456
   0.00000000  0.00000000  0.33135234
   0.00000000  0.00000000  0.36597255
   0.50000000  0.50000000  0.40059275
   0.00000000  0.00000000  0.60831395
   0.00000000  0.00000000  0.57369375
   0.00000000  0.00000000  0.40059275
   0.50000000  0.50000000  0.43521295
   0.50000000  0.50000000  0.33135234
   0.50000000  0.50000000  0.64293415
   0.00000000  0.00000000  0.29673214
   0.00000000  0.00000000  0.43521295
   0.50000000  0.50000000  0.46983315
   0.50000000  0.50000000  0.71217456
   0.00000000  0.00000000  0.67755435
   0.00000000  0.00000000  0.46983315
   0.50000000  0.50000000  0.60831395
   0.00000000  0.00000000  0.69381080
   0.50000000  0.50000000  0.65919060
   0.50000000  0.50000000  0.69381080
   0.00000000  0.00000000  0.72843100
   0.50000000  0.50000000  0.72843100
   0.00000000  0.00000000  0.65919060
   0.50000000  0.50000000  0.62457040
   0.50000000  0.50000000  0.48608960
   0.50000000  0.50000000  0.58995020
   0.00000000  0.00000000  0.24374819
   0.50000000  0.50000000  0.24374819
   0.00000000  0.00000000  0.27836839
   0.50000000  0.50000000  0.27836839
   0.00000000  0.00000000  0.31298859
   0.50000000  0.50000000  0.31298859
   0.00000000  0.00000000  0.34760879
   0.50000000  0.50000000  0.34760879
   0.00000000  0.00000000  0.38222899
   0.50000000  0.50000000  0.38222899
   0.00000000  0.00000000  0.41684919
   0.50000000  0.50000000  0.41684919
   0.00000000  0.00000000  0.45146940
   0.50000000  0.50000000  0.45146940
   0.00000000  0.00000000  0.48608960
   0.00000000  0.00000000  0.76305121
   0.00000000  0.00000000  0.52070980
   0.50000000  0.50000000  0.52070980
   0.00000000  0.00000000  0.55533000
   0.50000000  0.50000000  0.55533000
   0.00000000  0.00000000  0.58995020
   0.00000000  0.00000000  0.62457040
   0.50000000  0.50000000  0.76305121
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-63.09841420 70.68262795
   2.00931503-57.08254789 67.51496370
   0.00000000-57.44286356 64.34729946
   0.00000000-31.99288571 35.83832123
   0.00000000-48.95953761 54.84430671
   0.00000000-34.82066102 39.00598548
   2.00931503-34.46034535 42.17364973
   0.00000000-37.64843634 42.17364973
   2.00931503-37.28812067 45.34131397
   2.00931503-28.80479472 35.83832123
   2.00931503-54.25477257 64.34729946
   0.00000000-40.47621166 45.34131397
   2.00931503-40.11589599 48.50897822
   0.00000000-51.78731293 58.01197096
   2.00931503-51.42699726 61.17963521
   0.00000000-43.30398698 48.50897822
   2.00931503-42.94367130 51.67664247
   0.00000000-46.13176229 51.67664247
   2.00931503-45.77144662 54.84430671
   0.00000000-54.61508825 61.17963521
   0.00000000-29.16511039 32.67065699
   2.00931503-31.63257003 39.00598548
   0.00000000-23.50955975 26.33532849
   2.00931503-17.49369345 23.16766425
   2.00931503-59.91032321 70.68262795
   2.00931503-25.97701940 32.67065699
   0.00000000-26.33733507 29.50299274
   2.00931503-48.59922194 58.01197096
   2.00931503-20.32146876 26.33532849
   2.00931503-23.14924408 29.50299274
   0.00000000-60.27063888 67.51496370
   0.00000000-20.68178444 23.16766425
   2.00931503-21.04896725 27.15026982
   0.00000000-21.40928293 23.98260557
   0.00000000-41.20371015 46.15625530
   2.00931503-40.84339448 49.32391954
   2.00931503-60.63782170 71.49756927
   2.00931503-18.22119194 23.98260557
   0.00000000-44.03148547 49.32391954
   2.00931503-43.67116979 52.49158379
   2.00931503-52.15449575 61.99457653
   0.00000000-52.51481142 58.82691228
   0.00000000-63.82591269 71.49756927
   0.00000000-60.99813737 68.32990502
   2.00931503-38.01561916 46.15625530
   2.00931503-57.81004638 68.32990502
   2.00931503-26.70451789 33.48559831
   0.00000000-58.17036205 65.16224078
   0.00000000-27.06483356 30.31793406
   0.00000000-29.89260888 33.48559831
   2.00931503-29.53229321 36.65326256
   0.00000000-49.68703610 55.65924804
   0.00000000-46.85926078 52.49158379
   0.00000000-32.72038420 36.65326256
   2.00931503-32.36006852 39.82092680
   2.00931503-23.87674257 30.31793406
   2.00931503-49.32672043 58.82691228
   0.00000000-24.23705824 27.15026982
   0.00000000-35.54815951 39.82092680
   2.00931503-35.18784384 42.98859105
   2.00931503-54.98227106 65.16224078
   0.00000000-55.34258674 61.99457653
   0.00000000-38.37593483 42.98859105
   2.00931503-46.49894511 55.65924804
   0.00000000-56.67041217 63.48200204
   2.00931503-50.65454586 60.31433780
   2.00931503-53.48232118 63.48200204
   0.00000000-59.49818749 66.64966629
   2.00931503-56.31009650 66.64966629
   0.00000000-53.84263685 60.31433780
   2.00931503-47.82677055 57.14667355
   2.00931503-36.51566928 44.47601656
   2.00931503-44.99899523 53.97900930
   0.00000000-19.90933304 22.30236684
   2.00931503-16.72124205 22.30236684
   0.00000000-22.73710836 25.47003108
   2.00931503-19.54901737 25.47003108
   0.00000000-25.56488368 28.63769533
   2.00931503-22.37679269 28.63769533
   0.00000000-28.39265900 31.80535958
   2.00931503-25.20456801 31.80535958
   0.00000000-31.22043431 34.97302382
   2.00931503-28.03234332 34.97302382
   0.00000000-34.04820963 38.14068807
   2.00931503-30.86011864 38.14068807
   0.00000000-36.87598495 41.30835232
   2.00931503-33.68789396 41.30835232
   0.00000000-39.70376027 44.47601656
   0.00000000-62.32596281 69.81733054
   0.00000000-42.53153558 47.64368081
   2.00931503-39.34344459 47.64368081
   0.00000000-45.35931090 50.81134506
   2.00931503-42.17121991 50.81134506
   0.00000000-48.18708622 53.97900930
   0.00000000-51.01486154 57.14667355
   2.00931503-59.13787182 69.81733054
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  143839
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  143804
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  143844
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  143824
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  143693
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  143862
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  143513
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  143517
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  143784

 maximum and minimum number of plane-waves per node :     36030    35836

 maximum number of plane-waves:    143862
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   15   IZMAX=  299
   IXMIN=  -10   IYMIN=  -15   IZMIN= -300


 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   626436. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     117360. kBytes
   fftplans  :      74210. kBytes
   grid      :     129095. kBytes
   one-center:         73. kBytes
   wavefun   :     275698. kBytes
 
     INWAV:  cpu time     13.2963: real time     13.3822
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 31   NGZ =599
  (NGX  = 80   NGY  =128   NGZ  =***)
  gives a total of 352811 points

 initial charge density was supplied:
 number of electron     320.0000007 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1138 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x21

    FEWALD:  cpu time      0.0040: real time      0.0040


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




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


    POTLOK:  cpu time      1.1328: real time      1.1387
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time    176.2070: real time    178.1186
       DOS:  cpu time      0.0016: real time      0.0019
    CHARGE:  cpu time      5.5050: real time      5.5397
    MIXING:  cpu time      0.0399: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time    182.8989: real time    184.8517

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) :-0.6361689E+03  (-0.9948055E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4286279 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.734086     -0.822320 electrons x Angstroem
 Tr[quadrupol]     -2154.116624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067686 eV
 added-field ion interaction         30.115721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33877E-01    rms(broyden)= 0.33877E-01
  rms(prec ) = 0.44101E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.50645282
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.00298597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62820446
  PAW double counting   =     28863.62988195   -28930.21768512
  entropy T*S    EENTRO =        -0.00691261
  eigenvalues    EBANDS =     -3645.71301481
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16890292 eV

  energy without entropy =     -636.16199031  energy(sigma->0) =     -636.16544662


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




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


    POTLOK:  cpu time      1.1456: real time      1.1515
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    202.1159: real time    203.8181
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      5.4442: real time      5.4884
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time    208.7524: real time    210.5049

 eigenvalue-minimisations  :  5744
 total energy-change (2. order) :-0.2132216E+00  (-0.3860115E-01)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4618742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.690386     -0.773368 electrons x Angstroem
 Tr[quadrupol]     -2153.930673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.059867 eV
 added-field ion interaction         28.322964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15345E+00    rms(broyden)= 0.15345E+00
  rms(prec ) = 0.19329E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1627
  0.1627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       222.72151459
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554689.99122639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.58168330
  PAW double counting   =     28860.49965091   -28927.08425253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3645.11665073
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.38212448 eV

  energy without entropy =     -636.38212448  energy(sigma->0) =     -636.38212448


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




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


    POTLOK:  cpu time      1.1289: real time      1.1350
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    193.8457: real time    195.5712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4390: real time      5.4906
    MIXING:  cpu time      0.0380: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time    200.4617: real time    202.2453

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) : 0.1892963E+00  (-0.1204734E-02)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4488109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.722873     -0.809759 electrons x Angstroem
 Tr[quadrupol]     -2154.115035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.065634 eV
 added-field ion interaction         29.655707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10443E+00    rms(broyden)= 0.10443E+00
  rms(prec ) = 0.13659E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3762
  0.3762  0.3762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.04849006
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.42661524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.63664909
  PAW double counting   =     28863.64617523   -28930.23633214
  entropy T*S    EENTRO =        -0.00236569
  eigenvalues    EBANDS =     -3644.86598583
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19282816 eV

  energy without entropy =     -636.19046246  energy(sigma->0) =     -636.19164531


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




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


    POTLOK:  cpu time      1.1122: real time      1.1209
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    197.7867: real time    199.5044
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.5097: real time      5.5479
    MIXING:  cpu time      0.0389: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time    204.4570: real time    206.2218

 eigenvalue-minimisations  :  5608
 total energy-change (2. order) :-0.5375101E-01  (-0.3937533E-03)
 number of electron     320.0000007 magnetization 
 augmentation part        9.3920607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.744303     -0.833766 electrons x Angstroem
 Tr[quadrupol]     -2154.223367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069583 eV
 added-field ion interaction         30.534882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35347E+00    rms(broyden)= 0.35347E+00
  rms(prec ) = 0.46453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2519
  0.3773  0.3773  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.92371626
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.80178011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64327705
  PAW double counting   =     28865.04611363   -28931.63456675
  entropy T*S    EENTRO =        -0.00566003
  eigenvalues    EBANDS =     -3645.42483558
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.24657916 eV

  energy without entropy =     -636.24091913  energy(sigma->0) =     -636.24374915


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




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


    POTLOK:  cpu time      1.1168: real time      1.1228
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    152.0999: real time    153.4021
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4894: real time      5.5243
    MIXING:  cpu time      0.0385: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time    158.7540: real time    160.0974

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.2519836E-03  (-0.9786553E-04)
 number of electron     320.0000007 magnetization 
 augmentation part        9.3922921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.744316     -0.833780 electrons x Angstroem
 Tr[quadrupol]     -2154.226236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069586 eV
 added-field ion interaction         30.535415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35340E+00    rms(broyden)= 0.35340E+00
  rms(prec ) = 0.46418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2310
  0.3942  0.3942  0.0678  0.0678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.92424663
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.83027931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64382042
  PAW double counting   =     28865.07806067   -28931.66657964
  entropy T*S    EENTRO =        -0.00567843
  eigenvalues    EBANDS =     -3645.39707389
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.24632718 eV

  energy without entropy =     -636.24064875  energy(sigma->0) =     -636.24348797


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




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


    POTLOK:  cpu time      1.1146: real time      1.1206
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time    163.9274: real time    165.3758
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      5.5046: real time      5.5420
    MIXING:  cpu time      0.0440: real time      0.0442
    --------------------------------------------
      LOOP:  cpu time    170.6004: real time    172.0924

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.2661339E-02  (-0.2751636E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.3925289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.744226     -0.833679 electrons x Angstroem
 Tr[quadrupol]     -2154.229366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069569 eV
 added-field ion interaction         30.531707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34756E+00    rms(broyden)= 0.34756E+00
  rms(prec ) = 0.45669E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4148
  0.7503  0.4945  0.4945  0.1674  0.1674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.92055552
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.87539211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64551528
  PAW double counting   =     28865.19528923   -28931.78402315
  entropy T*S    EENTRO =        -0.00586280
  eigenvalues    EBANDS =     -3645.34690416
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.24366584 eV

  energy without entropy =     -636.23780304  energy(sigma->0) =     -636.24073444


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




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


    POTLOK:  cpu time      1.1147: real time      1.1207
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time    193.2291: real time    194.8974
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4330: real time      5.4807
    MIXING:  cpu time      0.0408: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time    199.8293: real time    201.5516

 eigenvalue-minimisations  :  5436
 total energy-change (2. order) : 0.6425510E-01  (-0.6761270E-03)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4412840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.728237     -0.815769 electrons x Angstroem
 Tr[quadrupol]     -2154.241425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.066612 eV
 added-field ion interaction         29.875798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63348E-01    rms(broyden)= 0.63336E-01
  rms(prec ) = 0.81271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5184
  1.2210  0.6826  0.4351  0.4351  0.1682  0.1682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.26760340
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.31819251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64934850
  PAW double counting   =     28865.55115820   -28932.14087828
  entropy T*S    EENTRO =        -0.00323141
  eigenvalues    EBANDS =     -3644.19237499
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.17941074 eV

  energy without entropy =     -636.17617933  energy(sigma->0) =     -636.17779503


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




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


    POTLOK:  cpu time      1.1131: real time      1.1209
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time    151.9403: real time    153.2945
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      5.4729: real time      5.5208
    MIXING:  cpu time      0.0416: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time    158.5798: real time    159.9900

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.1049834E-01  (-0.1182155E-03)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4336455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.733627     -0.821806 electrons x Angstroem
 Tr[quadrupol]     -2154.300607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067601 eV
 added-field ion interaction         30.096897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27255E-01    rms(broyden)= 0.27254E-01
  rms(prec ) = 0.32168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5376
  1.1859  0.6361  0.6361  0.4846  0.4846  0.1681  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.48771326
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.72979009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65608504
  PAW double counting   =     28866.36385775   -28932.95437739
  entropy T*S    EENTRO =        -0.00498311
  eigenvalues    EBANDS =     -3643.99457422
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16891240 eV

  energy without entropy =     -636.16392929  energy(sigma->0) =     -636.16642085


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




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


    POTLOK:  cpu time      1.1124: real time      1.1197
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    164.1823: real time    165.5840
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4750: real time      5.5122
    MIXING:  cpu time      0.0418: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time    170.8209: real time    172.2672

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) : 0.4146933E-03  (-0.2207107E-04)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4319289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.733865     -0.822073 electrons x Angstroem
 Tr[quadrupol]     -2154.299721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067645 eV
 added-field ion interaction         30.106670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18477E-01    rms(broyden)= 0.18477E-01
  rms(prec ) = 0.20757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  1.2088  0.6621  0.6621  0.6370  0.4863  0.4863  0.1681  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.49744252
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.73596823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65540989
  PAW double counting   =     28866.07550625   -28932.66616246
  entropy T*S    EENTRO =        -0.00519456
  eigenvalues    EBANDS =     -3643.99668749
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16849771 eV

  energy without entropy =     -636.16330315  energy(sigma->0) =     -636.16590043


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




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


    POTLOK:  cpu time      1.1132: real time      1.1189
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    172.2451: real time    173.7370
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      5.4634: real time      5.5151
    MIXING:  cpu time      0.0431: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time    178.8761: real time    180.4257

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.2516809E-02  (-0.6363170E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4380794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.731402     -0.819314 electrons x Angstroem
 Tr[quadrupol]     -2154.279015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067192 eV
 added-field ion interaction         30.005606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48927E-01    rms(broyden)= 0.48927E-01
  rms(prec ) = 0.63425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  1.5904  0.8046  0.8046  0.7049  0.7049  0.4667  0.4667  0.1681  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.39683210
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.55757261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64833849
  PAW double counting   =     28865.61945855   -28932.20976072
  entropy T*S    EENTRO =        -0.00416129
  eigenvalues    EBANDS =     -3644.07130540
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.17101452 eV

  energy without entropy =     -636.16685323  energy(sigma->0) =     -636.16893387


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




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


    POTLOK:  cpu time      1.1148: real time      1.1225
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    161.6001: real time    163.0683
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      5.4622: real time      5.5003
    MIXING:  cpu time      0.0478: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time    168.2348: real time    169.7490

 eigenvalue-minimisations  :  4324
 total energy-change (2. order) : 0.2678514E-02  (-0.1124986E-04)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4325219 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.733438     -0.821595 electrons x Angstroem
 Tr[quadrupol]     -2154.302349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067567 eV
 added-field ion interaction         30.089167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16638E-01    rms(broyden)= 0.16638E-01
  rms(prec ) = 0.19538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  1.1930  1.1375  1.1375  0.5815  0.5815  0.4880  0.4880  0.5185  0.1681  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.48001779
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.66527277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64615583
  PAW double counting   =     28865.37609785   -28931.96604252
  entropy T*S    EENTRO =        -0.00523047
  eigenvalues    EBANDS =     -3644.04121807
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16833600 eV

  energy without entropy =     -636.16310553  energy(sigma->0) =     -636.16572077


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




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


    POTLOK:  cpu time      1.1149: real time      1.1209
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time    155.5351: real time    156.8464
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4731: real time      5.5212
    MIXING:  cpu time      0.0449: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time    162.1776: real time    163.5434

 eigenvalue-minimisations  :  4092
 total energy-change (2. order) :-0.5317683E-03  (-0.6710673E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4349336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732426     -0.820461 electrons x Angstroem
 Tr[quadrupol]     -2154.290682

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067380 eV
 added-field ion interaction         30.047639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28022E-01    rms(broyden)= 0.28022E-01
  rms(prec ) = 0.36040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  1.2673  1.1457  1.1457  0.4879  0.4879  0.5636  0.5636  0.1681  0.1681  0.4360
  0.2262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.43867630
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.55487420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64167694
  PAW double counting   =     28864.92938280   -28931.51900774
  entropy T*S    EENTRO =        -0.00491977
  eigenvalues    EBANDS =     -3644.10695847
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16886777 eV

  energy without entropy =     -636.16394800  energy(sigma->0) =     -636.16640789


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




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


    POTLOK:  cpu time      1.1141: real time      1.1205
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time    165.8760: real time    167.2810
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      5.4611: real time      5.4997
    MIXING:  cpu time      0.0456: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time    172.5062: real time    173.9565

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) : 0.2607485E-03  (-0.1279462E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4342241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732621     -0.820679 electrons x Angstroem
 Tr[quadrupol]     -2154.290581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067416 eV
 added-field ion interaction         30.055626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23713E-01    rms(broyden)= 0.23713E-01
  rms(prec ) = 0.30267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  1.3679  1.3679  1.1255  0.7772  0.7772  0.5793  0.5793  0.4989  0.4989  0.1681
  0.1681  0.5684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.44662718
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.53736971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64048595
  PAW double counting   =     28864.78479472   -28931.37430395
  entropy T*S    EENTRO =        -0.00503219
  eigenvalues    EBANDS =     -3644.13096540
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16860702 eV

  energy without entropy =     -636.16357483  energy(sigma->0) =     -636.16609093


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




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


    POTLOK:  cpu time      1.1136: real time      1.1201
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    140.2402: real time    141.5037
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4822: real time      5.5209
    MIXING:  cpu time      0.0567: real time      0.0570
    --------------------------------------------
      LOOP:  cpu time    146.9026: real time    148.2116

 eigenvalue-minimisations  :  3564
 total energy-change (2. order) : 0.1926944E-03  (-0.1304863E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4338966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732661     -0.820724 electrons x Angstroem
 Tr[quadrupol]     -2154.281118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067423 eV
 added-field ion interaction         30.057256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20237E-01    rms(broyden)= 0.20237E-01
  rms(prec ) = 0.25816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9255
  2.7763  2.7763  1.0661  0.8971  0.8971  0.5026  0.5026  0.5661  0.5661  0.1681
  0.1681  0.5728  0.5728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.44824961
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554692.42672154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.63711921
  PAW double counting   =     28864.39475473   -28930.98384915
  entropy T*S    EENTRO =        -0.00514098
  eigenvalues    EBANDS =     -3644.23998257
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16841433 eV

  energy without entropy =     -636.16327335  energy(sigma->0) =     -636.16584384


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




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


    POTLOK:  cpu time      1.1130: real time      1.1195
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    159.1441: real time    160.5087
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4586: real time      5.5047
    MIXING:  cpu time      0.0490: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time    165.7741: real time    167.1916

 eigenvalue-minimisations  :  4236
 total energy-change (2. order) :-0.2427649E-04  (-0.1798769E-04)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4349868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.731861     -0.819828 electrons x Angstroem
 Tr[quadrupol]     -2154.235082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067276 eV
 added-field ion interaction         30.024461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22114E-01    rms(broyden)= 0.22114E-01
  rms(prec ) = 0.29500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9275
  2.9831  2.9831  1.1659  0.8510  0.8510  0.1681  0.1681  0.5042  0.5042  0.5478
  0.5478  0.6147  0.5476  0.5476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.41560215
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.97346280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62477565
  PAW double counting   =     28863.00668405   -28929.59456651
  entropy T*S    EENTRO =        -0.00515636
  eigenvalues    EBANDS =     -3644.64947114
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16843861 eV

  energy without entropy =     -636.16328224  energy(sigma->0) =     -636.16586042


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




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


    POTLOK:  cpu time      1.1117: real time      1.1195
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    165.1269: real time    166.5794
       DOS:  cpu time      0.0110: real time      0.0111
    CHARGE:  cpu time      5.4436: real time      5.5088
    MIXING:  cpu time      0.0533: real time      0.0535
    --------------------------------------------
      LOOP:  cpu time    171.7574: real time    173.2833

 eigenvalue-minimisations  :  4476
 total energy-change (2. order) : 0.9454061E-04  (-0.4153447E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4348742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.731816     -0.819778 electrons x Angstroem
 Tr[quadrupol]     -2154.220159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067268 eV
 added-field ion interaction         30.022622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20144E-01    rms(broyden)= 0.20144E-01
  rms(prec ) = 0.27017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9520
  3.2359  3.2359  1.1827  0.8614  0.8614  0.1681  0.1681  0.5060  0.5060  0.5509
  0.5509  0.6642  0.6642  0.5623  0.5623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.41377152
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.84960732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62280603
  PAW double counting   =     28862.74475285   -28929.33234292
  entropy T*S    EENTRO =        -0.00524661
  eigenvalues    EBANDS =     -3644.76963399
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16834406 eV

  energy without entropy =     -636.16309746  energy(sigma->0) =     -636.16572076


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




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


    POTLOK:  cpu time      1.1160: real time      1.1219
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    124.0938: real time    125.1863
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4663: real time      5.5035
    MIXING:  cpu time      0.0534: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time    130.7390: real time    131.8750

 eigenvalue-minimisations  :  3028
 total energy-change (2. order) : 0.1167865E-03  (-0.1964267E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4345403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.731893     -0.819864 electrons x Angstroem
 Tr[quadrupol]     -2154.207235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067282 eV
 added-field ion interaction         30.025775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17498E-01    rms(broyden)= 0.17498E-01
  rms(prec ) = 0.23484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0206
  3.5149  3.5149  1.1238  1.1238  1.2002  0.8035  0.8035  0.1681  0.1681  0.5042
  0.5042  0.5608  0.5608  0.6117  0.5832  0.5832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.41691045
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.75368503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62232365
  PAW double counting   =     28862.62302559   -28929.21048715
  entropy T*S    EENTRO =        -0.00535871
  eigenvalues    EBANDS =     -3644.86811244
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16822728 eV

  energy without entropy =     -636.16286857  energy(sigma->0) =     -636.16554792


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




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


    POTLOK:  cpu time      1.1165: real time      1.1228
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    131.2782: real time    132.4903
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4798: real time      5.5226
    MIXING:  cpu time      0.0574: real time      0.0576
    --------------------------------------------
      LOOP:  cpu time    137.9414: real time    139.2029

 eigenvalue-minimisations  :  3284
 total energy-change (2. order) : 0.1954546E-03  (-0.5654961E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4336728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732137     -0.820138 electrons x Angstroem
 Tr[quadrupol]     -2154.180337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067327 eV
 added-field ion interaction         30.035788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11284E-01    rms(broyden)= 0.11284E-01
  rms(prec ) = 0.15085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1493
  4.3067  4.3067  1.4779  1.4779  1.0729  0.8980  0.8980  0.1681  0.1681  0.5043
  0.5043  0.5577  0.5577  0.7117  0.7117  0.6085  0.6085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.42687871
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.57841391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62298324
  PAW double counting   =     28862.66318328   -28929.25065471
  entropy T*S    EENTRO =        -0.00561636
  eigenvalues    EBANDS =     -3645.05354845
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16803182 eV

  energy without entropy =     -636.16241546  energy(sigma->0) =     -636.16522364


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




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


    POTLOK:  cpu time      1.1124: real time      1.1189
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time    151.3379: real time    152.6586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4612: real time      5.4993
    MIXING:  cpu time      0.0588: real time      0.0593
    --------------------------------------------
      LOOP:  cpu time    157.9805: real time    159.3465

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.7034496E-04  (-0.1765077E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4332389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732310     -0.820332 electrons x Angstroem
 Tr[quadrupol]     -2154.153428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067359 eV
 added-field ion interaction         30.042890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82942E-02    rms(broyden)= 0.82942E-02
  rms(prec ) = 0.11050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1513
  4.5494  4.5494  1.5661  1.5661  1.2183  0.9152  0.9152  0.1681  0.1681  0.5044
  0.5044  0.5573  0.5573  0.6945  0.6945  0.6038  0.6038  0.3874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.43394825
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.42726483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62523657
  PAW double counting   =     28862.95694699   -28929.54458638
  entropy T*S    EENTRO =        -0.00574503
  eigenvalues    EBANDS =     -3645.21365341
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16796148 eV

  energy without entropy =     -636.16221645  energy(sigma->0) =     -636.16508897


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




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


    POTLOK:  cpu time      1.1105: real time      1.1223
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time    149.5045: real time    150.8078
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4748: real time      5.5120
    MIXING:  cpu time      0.0608: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time    156.1600: real time    157.5128

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.3411660E-05  (-0.1297944E-05)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4333534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732306     -0.820327 electrons x Angstroem
 Tr[quadrupol]     -2154.132925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067358 eV
 added-field ion interaction         30.042713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92596E-02    rms(broyden)= 0.92596E-02
  rms(prec ) = 0.12347E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1677
  4.8146  4.8146  1.6051  1.6051  1.3139  0.9115  0.9115  0.1681  0.1681  0.5044
  0.5044  0.5576  0.5576  0.6627  0.6627  0.6251  0.6251  0.5867  0.5867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.43377218
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.31891143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62680232
  PAW double counting   =     28863.20158742   -28929.78938310
  entropy T*S    EENTRO =        -0.00572732
  eigenvalues    EBANDS =     -3645.32326133
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16796489 eV

  energy without entropy =     -636.16223757  energy(sigma->0) =     -636.16510123


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




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


    POTLOK:  cpu time      1.1141: real time      1.1201
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    133.8559: real time    135.0055
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.4637: real time      5.4992
    MIXING:  cpu time      0.0625: real time      0.0628
    --------------------------------------------
      LOOP:  cpu time    140.5059: real time    141.6974

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.1300400E-04  (-0.2720950E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4332776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732327     -0.820350 electrons x Angstroem
 Tr[quadrupol]     -2154.116659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067362 eV
 added-field ion interaction         30.043549 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87698E-02    rms(broyden)= 0.87698E-02
  rms(prec ) = 0.11686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2405
  5.2918  5.2918  1.7665  1.7665  1.3129  1.0290  1.0290  0.1681  0.1681  0.5044
  0.5044  0.5578  0.5578  0.8400  0.8400  0.6821  0.6821  0.6040  0.6040  0.6099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.43460504
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.22836208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62750652
  PAW double counting   =     28863.34327590   -28929.93114903
  entropy T*S    EENTRO =        -0.00576053
  eigenvalues    EBANDS =     -3645.41522407
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16795189 eV

  energy without entropy =     -636.16219136  energy(sigma->0) =     -636.16507162


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




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


    POTLOK:  cpu time      1.1150: real time      1.1209
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    139.0497: real time    140.2615
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.4828: real time      5.5206
    MIXING:  cpu time      0.0655: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time    145.7226: real time    146.9785

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.3968292E-04  (-0.6727710E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4329604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732411     -0.820445 electrons x Angstroem
 Tr[quadrupol]     -2154.082245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067378 eV
 added-field ion interaction         30.047027 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60432E-02    rms(broyden)= 0.60431E-02
  rms(prec ) = 0.80604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2768
  5.6611  5.6611  2.0408  2.0408  1.0182  1.0182  1.0041  1.0041  0.1681  0.1681
  0.5044  0.5044  0.5577  0.5577  0.9338  0.6949  0.6949  0.6927  0.6927  0.5975
  0.5975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.43806652
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554691.02682465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62833343
  PAW double counting   =     28863.48252994   -28930.07044877
  entropy T*S    EENTRO =        -0.00589106
  eigenvalues    EBANDS =     -3645.62083399
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16791220 eV

  energy without entropy =     -636.16202114  energy(sigma->0) =     -636.16496667


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




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


    POTLOK:  cpu time      1.1131: real time      1.1190
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    133.2539: real time    134.8058
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      5.4478: real time      5.4976
    MIXING:  cpu time      0.0675: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time    139.8917: real time    141.4997

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1944573E-04  (-0.3244620E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4325568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732537     -0.820586 electrons x Angstroem
 Tr[quadrupol]     -2154.060661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067401 eV
 added-field ion interaction         30.052203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29794E-02    rms(broyden)= 0.29794E-02
  rms(prec ) = 0.39784E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2807
  5.8023  5.8023  2.2541  2.2541  1.1388  1.1388  0.1681  0.1681  0.5044  0.5044
  0.5578  0.5578  0.8553  0.8553  0.8675  0.8675  0.6955  0.6955  0.6385  0.6385
  0.6053  0.6053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.44322009
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.91128923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62920442
  PAW double counting   =     28863.62755024   -28930.21553227
  entropy T*S    EENTRO =        -0.00600838
  eigenvalues    EBANDS =     -3645.74219401
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16789276 eV

  energy without entropy =     -636.16188438  energy(sigma->0) =     -636.16488857


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




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


    POTLOK:  cpu time      1.1115: real time      1.1179
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    122.3233: real time    123.4144
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time    123.4441: real time    124.5417

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.9927971E-06  (-0.1201418E-06)
 number of electron     320.0000007 magnetization 
 augmentation part        9.4325568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.732639     -0.820700 electrons x Angstroem
 Tr[quadrupol]     -2154.056104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.067420 eV
 added-field ion interaction         30.056389 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       224.44738718
  Ewald energy   TEWEN  =    542827.92665452
  -Hartree energ DENC   =   -554690.90309292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62999418
  PAW double counting   =     28863.72995944   -28930.31801030
  entropy T*S    EENTRO =        -0.00604130
  eigenvalues    EBANDS =     -3645.75524640
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16789375 eV

  energy without entropy =     -636.16185245  energy(sigma->0) =     -636.16487310


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




 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 -62.1303       2 -61.5039       3 -61.0637       4 -57.1612       5 -59.7629
       6 -57.5950       7 -58.0283       8 -58.0283       9 -58.4619      10 -57.1612
      11 -61.0637      12 -58.4619      13 -58.8960      14 -60.1955      15 -60.6289
      16 -58.8960      17 -59.3298      18 -59.3298      19 -59.7629      20 -60.6289
      21 -56.7268      22 -57.5950      23 -55.8632      24 -55.3941      25 -62.1303
      26 -56.7268      27 -56.2928      28 -60.1955      29 -55.8632      30 -56.2928
      31 -61.5039      32 -55.3941      33 -39.6400      34 -39.0961      35 -42.2426
      36 -42.6767      37 -46.2362      38 -39.0961      39 -42.6767      40 -43.1104
      41 -44.4097      42 -43.9760      43 -46.2362      44 -45.2895      45 -42.2426
      46 -45.2895      47 -40.5077      48 -44.8449      49 -40.0734      50 -40.5077
      51 -40.9420      52 -43.5433      53 -43.1104      54 -40.9420      55 -41.3755
      56 -40.0734      57 -43.9760      58 -39.6400      59 -41.3755      60 -41.8088
      61 -44.8449      62 -44.4097      63 -41.8088      64 -43.5433      65 -74.6507
      66 -74.2159      67 -74.6507      68 -75.0901      69 -75.0901      70 -74.2159
      71 -73.7825      72 -72.0489      73 -73.3498      74 -68.9975      75 -68.9975
      76 -69.4527      77 -69.4527      78 -69.8798      79 -69.8798      80 -70.3139
      81 -70.3139      82 -70.7482      83 -70.7482      84 -71.1819      85 -71.1819
      86 -71.6152      87 -71.6152      88 -72.0489      89 -75.6256      90 -72.4830
      91 -72.4830      92 -72.9168      93 -72.9168      94 -73.3498      95 -73.7825
      96 -75.6256
 
 
 
 E-fermi :  -3.5580     XC(G=0):  -4.2511     alpha+bet : -2.8370

 Fermi energy:        -3.5579870676

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8780      2.00000
      2     -24.7429      2.00000
      3     -24.3115      2.00000
      4     -24.1795      2.00000
      5     -23.8710      2.00000
      6     -23.7401      2.00000
      7     -23.4362      2.00000
      8     -23.3053      2.00000
      9     -23.0029      2.00000
     10     -22.8719      2.00000
     11     -22.5702      2.00000
     12     -22.4393      2.00000
     13     -22.1371      2.00000
     14     -22.0062      2.00000
     15     -21.7033      2.00000
     16     -21.5724      2.00000
     17     -21.2692      2.00000
     18     -21.1382      2.00000
     19     -20.8355      2.00000
     20     -20.7046      2.00000
     21     -20.4023      2.00000
     22     -20.2714      2.00000
     23     -19.9685      2.00000
     24     -19.8376      2.00000
     25     -19.5341      2.00000
     26     -19.4032      2.00000
     27     -19.1001      2.00000
     28     -18.9692      2.00000
     29     -18.6682      2.00000
     30     -18.5384      2.00000
     31     -18.1729      2.00000
     32     -18.0604      2.00000
     33     -16.5441      2.00000
     34     -16.5300      2.00000
     35     -15.8766      2.00000
     36     -15.8520      2.00000
     37     -15.4147      2.00000
     38     -15.3849      2.00000
     39     -14.9773      2.00000
     40     -14.9469      2.00000
     41     -14.5435      2.00000
     42     -14.5130      2.00000
     43     -14.1106      2.00000
     44     -14.0801      2.00000
     45     -13.6776      2.00000
     46     -13.6470      2.00000
     47     -13.2440      2.00000
     48     -13.2134      2.00000
     49     -12.8099      2.00000
     50     -12.7794      2.00000
     51     -12.3762      2.00000
     52     -12.3457      2.00000
     53     -11.9428      2.00000
     54     -11.9123      2.00000
     55     -11.5092      2.00000
     56     -11.4786      2.00000
     57     -11.4773      2.00000
     58     -11.2585      2.00000
     59     -11.1535      2.00000
     60     -11.0750      2.00000
     61     -11.0444      2.00000
     62     -10.8610      2.00000
     63     -10.8284      2.00000
     64     -10.6777      2.00000
     65     -10.6403      2.00000
     66     -10.6096      2.00000
     67     -10.4878      2.00000
     68     -10.4485      2.00000
     69     -10.4063      2.00000
     70     -10.3869      2.00000
     71     -10.2326      2.00000
     72     -10.2209      2.00000
     73     -10.1933      2.00000
     74     -10.1585      2.00000
     75     -10.0075      2.00000
     76      -9.9401      2.00000
     77      -9.8316      2.00000
     78      -9.8249      2.00000
     79      -9.7844      2.00000
     80      -9.7764      2.00000
     81      -9.6118      2.00000
     82      -9.5679      2.00000
     83      -9.5497      2.00000
     84      -9.5034      2.00000
     85      -9.3874      2.00000
     86      -9.3832      2.00000
     87      -9.3491      2.00000
     88      -9.3398      2.00000
     89      -9.1342      2.00000
     90      -9.0699      2.00000
     91      -8.9528      2.00000
     92      -8.9484      2.00000
     93      -8.9156      2.00000
     94      -8.9062      2.00000
     95      -8.7011      2.00000
     96      -8.6367      2.00000
     97      -8.5194      2.00000
     98      -8.5150      2.00000
     99      -8.4829      2.00000
    100      -8.4729      2.00000
    101      -8.2677      2.00000
    102      -8.2032      2.00000
    103      -8.0864      2.00000
    104      -8.0823      2.00000
    105      -8.0498      2.00000
    106      -8.0394      2.00000
    107      -7.8339      2.00000
    108      -7.7694      2.00000
    109      -7.6530      2.00000
    110      -7.6492      2.00000
    111      -7.6160      2.00000
    112      -7.6057      2.00000
    113      -7.4001      2.00000
    114      -7.3357      2.00000
    115      -7.2193      2.00000
    116      -7.2154      2.00000
    117      -7.1819      2.00000
    118      -7.1721      2.00000
    119      -6.9665      2.00000
    120      -6.9020      2.00000
    121      -6.7854      2.00000
    122      -6.7813      2.00000
    123      -6.7483      2.00000
    124      -6.7384      2.00000
    125      -6.5329      2.00000
    126      -6.4682      2.00000
    127      -6.3517      2.00000
    128      -6.3476      2.00000
    129      -6.3150      2.00000
    130      -6.3046      2.00000
    131      -6.0984      2.00000
    132      -6.0330      2.00000
    133      -5.9180      2.00000
    134      -5.9144      2.00000
    135      -5.8812      2.00000
    136      -5.8702      2.00000
    137      -5.6603      2.00000
    138      -5.5840      2.00000
    139      -5.4821      2.00000
    140      -5.4806      2.00000
    141      -5.4469      2.00000
    142      -5.4291      2.00000
    143      -5.2162      2.00000
    144      -5.0602      2.00000
    145      -5.0462      2.00000
    146      -5.0411      2.00000
    147      -5.0124      2.00000
    148      -4.9331      2.00000
    149      -4.7252      2.00000
    150      -4.6121      2.00000
    151      -4.6020      2.00000
    152      -4.5660      2.00000
    153      -4.2986      2.00000
    154      -4.1770      2.00000
    155      -4.1740      2.00000
    156      -4.0292      2.00000
    157      -3.9084      2.00000
    158      -3.7745      2.00000
    159      -3.6784      2.00000
    160      -3.5483      0.49355
    161      -3.5359      0.11759
    162      -3.2396      0.00000
    163      -2.8176      0.00000
    164      -2.5870      0.00000
    165      -2.5494      0.00000
    166      -2.2717      0.00000
    167      -2.1570      0.00000
    168      -2.1457      0.00000
    169      -1.9696      0.00000
    170      -1.8722      0.00000
    171      -1.7099      0.00000
    172      -1.6360      0.00000
    173      -1.5419      0.00000
    174      -1.5257      0.00000
    175      -1.4983      0.00000
    176      -1.2762      0.00000
    177      -1.1571      0.00000
    178      -1.1458      0.00000
    179      -1.0906      0.00000
    180      -1.0280      0.00000
    181      -0.9537      0.00000
    182      -0.8433      0.00000
    183      -0.6572      0.00000
    184      -0.5787      0.00000
    185      -0.4972      0.00000
    186      -0.4705      0.00000
    187      -0.4102      0.00000
    188      -0.2245      0.00000
    189      -0.1435      0.00000
    190      -0.0592      0.00000
    191       0.0235      0.00000
    192       0.0440      0.00000
    193       0.2085      0.00000
    194       0.2899      0.00000
    195       0.3686      0.00000
    196       0.3747      0.00000
    197       0.4575      0.00000
    198       0.6423      0.00000
    199       0.6655      0.00000
    200       0.7231      0.00000
    201       0.7529      0.00000
    202       0.8081      0.00000
    203       0.8912      0.00000
    204       1.0764      0.00000
    205       1.1211      0.00000
    206       1.1567      0.00000
    207       1.2376      0.00000
    208       1.2415      0.00000
    209       1.2474      0.00000
    210       1.3246      0.00000
    211       1.3482      0.00000
    212       1.5101      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8557      2.00000
      2     -24.7461      2.00000
      3     -24.2899      2.00000
      4     -24.1829      2.00000
      5     -23.8498      2.00000
      6     -23.7436      2.00000
      7     -23.4150      2.00000
      8     -23.3088      2.00000
      9     -22.9816      2.00000
     10     -22.8754      2.00000
     11     -22.5490      2.00000
     12     -22.4428      2.00000
     13     -22.1159      2.00000
     14     -22.0097      2.00000
     15     -21.6821      2.00000
     16     -21.5759      2.00000
     17     -21.2479      2.00000
     18     -21.1418      2.00000
     19     -20.8143      2.00000
     20     -20.7081      2.00000
     21     -20.3811      2.00000
     22     -20.2749      2.00000
     23     -19.9473      2.00000
     24     -19.8411      2.00000
     25     -19.5129      2.00000
     26     -19.4067      2.00000
     27     -19.0789      2.00000
     28     -18.9727      2.00000
     29     -18.6473      2.00000
     30     -18.5420      2.00000
     31     -18.1550      2.00000
     32     -18.0638      2.00000
     33     -16.5167      2.00000
     34     -16.5067      2.00000
     35     -15.8514      2.00000
     36     -15.8283      2.00000
     37     -15.3904      2.00000
     38     -15.3629      2.00000
     39     -14.9532      2.00000
     40     -14.9251      2.00000
     41     -14.5194      2.00000
     42     -14.4913      2.00000
     43     -14.0865      2.00000
     44     -14.0584      2.00000
     45     -13.6535      2.00000
     46     -13.6254      2.00000
     47     -13.2199      2.00000
     48     -13.1917      2.00000
     49     -12.7858      2.00000
     50     -12.7577      2.00000
     51     -12.3521      2.00000
     52     -12.3240      2.00000
     53     -11.9187      2.00000
     54     -11.8906      2.00000
     55     -11.4851      2.00000
     56     -11.4569      2.00000
     57     -11.4502      2.00000
     58     -11.2982      2.00000
     59     -11.1047      2.00000
     60     -11.0509      2.00000
     61     -11.0227      2.00000
     62     -10.9648      2.00000
     63     -10.8121      2.00000
     64     -10.7267      2.00000
     65     -10.6163      2.00000
     66     -10.5880      2.00000
     67     -10.5676      2.00000
     68     -10.5120      2.00000
     69     -10.4523      2.00000
     70     -10.3913      2.00000
     71     -10.2907      2.00000
     72     -10.2459      2.00000
     73     -10.1699      2.00000
     74     -10.1382      2.00000
     75      -9.9890      2.00000
     76      -9.9691      2.00000
     77      -9.9397      2.00000
     78      -9.9201      2.00000
     79      -9.8311      2.00000
     80      -9.8033      2.00000
     81      -9.5885      2.00000
     82      -9.5529      2.00000
     83      -9.5341      2.00000
     84      -9.5205      2.00000
     85      -9.5040      2.00000
     86      -9.4729      2.00000
     87      -9.3937      2.00000
     88      -9.3688      2.00000
     89      -9.1194      2.00000
     90      -9.0852      2.00000
     91      -9.0707      2.00000
     92      -9.0378      2.00000
     93      -8.9601      2.00000
     94      -8.9356      2.00000
     95      -8.6865      2.00000
     96      -8.6517      2.00000
     97      -8.6375      2.00000
     98      -8.6044      2.00000
     99      -8.5271      2.00000
    100      -8.5023      2.00000
    101      -8.2532      2.00000
    102      -8.2189      2.00000
    103      -8.2041      2.00000
    104      -8.1716      2.00000
    105      -8.0938      2.00000
    106      -8.0687      2.00000
    107      -7.8194      2.00000
    108      -7.7857      2.00000
    109      -7.7703      2.00000
    110      -7.7385      2.00000
    111      -7.6601      2.00000
    112      -7.6349      2.00000
    113      -7.3855      2.00000
    114      -7.3520      2.00000
    115      -7.3365      2.00000
    116      -7.3047      2.00000
    117      -7.2262      2.00000
    118      -7.2012      2.00000
    119      -6.9519      2.00000
    120      -6.9179      2.00000
    121      -6.9029      2.00000
    122      -6.8707      2.00000
    123      -6.7925      2.00000
    124      -6.7676      2.00000
    125      -6.5184      2.00000
    126      -6.4842      2.00000
    127      -6.4692      2.00000
    128      -6.4370      2.00000
    129      -6.3589      2.00000
    130      -6.3338      2.00000
    131      -6.0845      2.00000
    132      -6.0508      2.00000
    133      -6.0340      2.00000
    134      -6.0037      2.00000
    135      -5.9240      2.00000
    136      -5.8990      2.00000
    137      -5.6498      2.00000
    138      -5.6164      2.00000
    139      -5.5891      2.00000
    140      -5.5698      2.00000
    141      -5.4801      2.00000
    142      -5.4556      2.00000
    143      -5.2124      2.00000
    144      -5.1781      2.00000
    145      -5.1347      2.00000
    146      -5.1222      2.00000
    147      -4.9796      2.00000
    148      -4.9577      2.00000
    149      -4.7336      2.00000
    150      -4.7305      2.00000
    151      -4.6980      2.00000
    152      -4.6444      2.00000
    153      -4.3245      2.00000
    154      -4.2567      2.00000
    155      -4.2461      2.00000
    156      -4.0418      2.00000
    157      -3.9752      2.00000
    158      -3.6841      2.00000
    159      -3.6472      2.00000
    160      -3.5904      1.97821
    161      -3.5698      1.59713
    162      -3.0687      0.00000
    163      -2.9113      0.00000
    164      -2.6703      0.00000
    165      -2.5446      0.00000
    166      -2.3141      0.00000
    167      -2.2160      0.00000
    168      -2.0273      0.00000
    169      -1.9823      0.00000
    170      -1.9104      0.00000
    171      -1.7650      0.00000
    172      -1.5448      0.00000
    173      -1.4992      0.00000
    174      -1.4691      0.00000
    175      -1.3293      0.00000
    176      -1.3226      0.00000
    177      -1.2628      0.00000
    178      -1.1104      0.00000
    179      -1.0773      0.00000
    180      -1.0036      0.00000
    181      -0.8959      0.00000
    182      -0.8336      0.00000
    183      -0.7751      0.00000
    184      -0.6774      0.00000
    185      -0.5674      0.00000
    186      -0.4631      0.00000
    187      -0.3919      0.00000
    188      -0.2443      0.00000
    189      -0.1334      0.00000
    190      -0.1034      0.00000
    191      -0.0299      0.00000
    192       0.0425      0.00000
    193       0.1893      0.00000
    194       0.3000      0.00000
    195       0.3610      0.00000
    196       0.4039      0.00000
    197       0.4760      0.00000
    198       0.6233      0.00000
    199       0.6872      0.00000
    200       0.7335      0.00000
    201       0.8379      0.00000
    202       0.9095      0.00000
    203       1.0028      0.00000
    204       1.0570      0.00000
    205       1.1109      0.00000
    206       1.1671      0.00000
    207       1.2703      0.00000
    208       1.2715      0.00000
    209       1.3431      0.00000
    210       1.4898      0.00000
    211       1.4904      0.00000
    212       1.5665      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8064      2.00000
      2     -24.7644      2.00000
      3     -24.2422      2.00000
      4     -24.2012      2.00000
      5     -23.8026      2.00000
      6     -23.7619      2.00000
      7     -23.3679      2.00000
      8     -23.3271      2.00000
      9     -22.9345      2.00000
     10     -22.8938      2.00000
     11     -22.5018      2.00000
     12     -22.4611      2.00000
     13     -22.0688      2.00000
     14     -22.0281      2.00000
     15     -21.6350      2.00000
     16     -21.5943      2.00000
     17     -21.2008      2.00000
     18     -21.1601      2.00000
     19     -20.7672      2.00000
     20     -20.7265      2.00000
     21     -20.3339      2.00000
     22     -20.2932      2.00000
     23     -19.9002      2.00000
     24     -19.8595      2.00000
     25     -19.4658      2.00000
     26     -19.4251      2.00000
     27     -19.0317      2.00000
     28     -18.9910      2.00000
     29     -18.6006      2.00000
     30     -18.5603      2.00000
     31     -18.1153      2.00000
     32     -18.0803      2.00000
     33     -16.4713      2.00000
     34     -16.4684      2.00000
     35     -15.8050      2.00000
     36     -15.7940      2.00000
     37     -15.3450      2.00000
     38     -15.3322      2.00000
     39     -14.9079      2.00000
     40     -14.8949      2.00000
     41     -14.4741      2.00000
     42     -14.4611      2.00000
     43     -14.0412      2.00000
     44     -14.0283      2.00000
     45     -13.6083      2.00000
     46     -13.5952      2.00000
     47     -13.1746      2.00000
     48     -13.1616      2.00000
     49     -12.7406      2.00000
     50     -12.7276      2.00000
     51     -12.3068      2.00000
     52     -12.2938      2.00000
     53     -11.8735      2.00000
     54     -11.8605      2.00000
     55     -11.4416      2.00000
     56     -11.4398      2.00000
     57     -11.4268      2.00000
     58     -11.3953      2.00000
     59     -11.0371      2.00000
     60     -11.0056      2.00000
     61     -10.9926      2.00000
     62     -10.9877      2.00000
     63     -10.9275      2.00000
     64     -10.7601      2.00000
     65     -10.7487      2.00000
     66     -10.6789      2.00000
     67     -10.5711      2.00000
     68     -10.5580      2.00000
     69     -10.4311      2.00000
     70     -10.3744      2.00000
     71     -10.3347      2.00000
     72     -10.2522      2.00000
     73     -10.1799      2.00000
     74     -10.1587      2.00000
     75     -10.1254      2.00000
     76     -10.1109      2.00000
     77      -9.9616      2.00000
     78      -9.9124      2.00000
     79      -9.8725      2.00000
     80      -9.8096      2.00000
     81      -9.7290      2.00000
     82      -9.7104      2.00000
     83      -9.5412      2.00000
     84      -9.5229      2.00000
     85      -9.5177      2.00000
     86      -9.4754      2.00000
     87      -9.4359      2.00000
     88      -9.3755      2.00000
     89      -9.2936      2.00000
     90      -9.2749      2.00000
     91      -9.0891      2.00000
     92      -9.0418      2.00000
     93      -9.0023      2.00000
     94      -8.9422      2.00000
     95      -8.8602      2.00000
     96      -8.8414      2.00000
     97      -8.6562      2.00000
     98      -8.6089      2.00000
     99      -8.5691      2.00000
    100      -8.5089      2.00000
    101      -8.4273      2.00000
    102      -8.4085      2.00000
    103      -8.2230      2.00000
    104      -8.1757      2.00000
    105      -8.1357      2.00000
    106      -8.0753      2.00000
    107      -7.9940      2.00000
    108      -7.9753      2.00000
    109      -7.7893      2.00000
    110      -7.7420      2.00000
    111      -7.7021      2.00000
    112      -7.6415      2.00000
    113      -7.5602      2.00000
    114      -7.5415      2.00000
    115      -7.3553      2.00000
    116      -7.3080      2.00000
    117      -7.2683      2.00000
    118      -7.2078      2.00000
    119      -7.1263      2.00000
    120      -7.1075      2.00000
    121      -6.9217      2.00000
    122      -6.8744      2.00000
    123      -6.8346      2.00000
    124      -6.7742      2.00000
    125      -6.6927      2.00000
    126      -6.6739      2.00000
    127      -6.4882      2.00000
    128      -6.4409      2.00000
    129      -6.4009      2.00000
    130      -6.3401      2.00000
    131      -6.2591      2.00000
    132      -6.2403      2.00000
    133      -6.0543      2.00000
    134      -6.0072      2.00000
    135      -5.9663      2.00000
    136      -5.9031      2.00000
    137      -5.8247      2.00000
    138      -5.8055      2.00000
    139      -5.6191      2.00000
    140      -5.5728      2.00000
    141      -5.5253      2.00000
    142      -5.4456      2.00000
    143      -5.3873      2.00000
    144      -5.3611      2.00000
    145      -5.1799      2.00000
    146      -5.1364      2.00000
    147      -5.0605      2.00000
    148      -4.9488      2.00000
    149      -4.9052      2.00000
    150      -4.8629      2.00000
    151      -4.7047      2.00000
    152      -4.6718      2.00000
    153      -4.5585      2.00000
    154      -4.4859      2.00000
    155      -4.1585      2.00000
    156      -4.0970      2.00000
    157      -3.9898      2.00000
    158      -3.8076      2.00000
    159      -3.7011      2.00000
    160      -3.7004      2.00000
    161      -3.3693      0.00000
    162      -3.2094      0.00000
    163      -2.9490      0.00000
    164      -2.8413      0.00000
    165      -2.4261      0.00000
    166      -2.2945      0.00000
    167      -2.2754      0.00000
    168      -2.1354      0.00000
    169      -1.9153      0.00000
    170      -1.7913      0.00000
    171      -1.6982      0.00000
    172      -1.6346      0.00000
    173      -1.6292      0.00000
    174      -1.4552      0.00000
    175      -1.3442      0.00000
    176      -1.2301      0.00000
    177      -1.1804      0.00000
    178      -1.0222      0.00000
    179      -0.9399      0.00000
    180      -0.9106      0.00000
    181      -0.7915      0.00000
    182      -0.7427      0.00000
    183      -0.5890      0.00000
    184      -0.4775      0.00000
    185      -0.4215      0.00000
    186      -0.3576      0.00000
    187      -0.3087      0.00000
    188      -0.2446      0.00000
    189      -0.1559      0.00000
    190      -0.0442      0.00000
    191       0.0756      0.00000
    192       0.1248      0.00000
    193       0.1735      0.00000
    194       0.2776      0.00000
    195       0.3603      0.00000
    196       0.3896      0.00000
    197       0.5091      0.00000
    198       0.5205      0.00000
    199       0.5585      0.00000
    200       0.7114      0.00000
    201       0.8235      0.00000
    202       0.9429      0.00000
    203       0.9920      0.00000
    204       1.0158      0.00000
    205       1.1452      0.00000
    206       1.2570      0.00000
    207       1.3766      0.00000
    208       1.3942      0.00000
    209       1.4257      0.00000
    210       1.5288      0.00000
    211       1.5387      0.00000
    212       1.5788      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.8653      2.00000
      2     -24.7560      2.00000
      3     -24.2991      2.00000
      4     -24.1924      2.00000
      5     -23.8588      2.00000
      6     -23.7529      2.00000
      7     -23.4240      2.00000
      8     -23.3181      2.00000
      9     -22.9906      2.00000
     10     -22.8847      2.00000
     11     -22.5580      2.00000
     12     -22.4521      2.00000
     13     -22.1249      2.00000
     14     -22.0190      2.00000
     15     -21.6911      2.00000
     16     -21.5852      2.00000
     17     -21.2569      2.00000
     18     -21.1510      2.00000
     19     -20.8233      2.00000
     20     -20.7174      2.00000
     21     -20.3901      2.00000
     22     -20.2842      2.00000
     23     -19.9563      2.00000
     24     -19.8504      2.00000
     25     -19.5219      2.00000
     26     -19.4160      2.00000
     27     -19.0879      2.00000
     28     -18.9820      2.00000
     29     -18.6561      2.00000
     30     -18.5511      2.00000
     31     -18.1623      2.00000
     32     -18.0714      2.00000
     33     -16.5393      2.00000
     34     -16.5280      2.00000
     35     -15.8722      2.00000
     36     -15.8519      2.00000
     37     -15.4108      2.00000
     38     -15.3866      2.00000
     39     -14.9736      2.00000
     40     -14.9488      2.00000
     41     -14.5397      2.00000
     42     -14.5149      2.00000
     43     -14.1068      2.00000
     44     -14.0820      2.00000
     45     -13.6738      2.00000
     46     -13.6490      2.00000
     47     -13.2402      2.00000
     48     -13.2153      2.00000
     49     -12.8062      2.00000
     50     -12.7813      2.00000
     51     -12.3724      2.00000
     52     -12.3476      2.00000
     53     -11.9391      2.00000
     54     -11.9142      2.00000
     55     -11.5111      2.00000
     56     -11.5054      2.00000
     57     -11.4806      2.00000
     58     -11.3112      2.00000
     59     -11.0712      2.00000
     60     -11.0545      2.00000
     61     -11.0463      2.00000
     62     -10.8574      2.00000
     63     -10.7911      2.00000
     64     -10.7182      2.00000
     65     -10.6366      2.00000
     66     -10.6116      2.00000
     67     -10.4937      2.00000
     68     -10.4500      2.00000
     69     -10.4456      2.00000
     70     -10.3475      2.00000
     71     -10.2408      2.00000
     72     -10.1965      2.00000
     73     -10.1899      2.00000
     74     -10.1618      2.00000
     75      -9.9885      2.00000
     76      -9.8939      2.00000
     77      -9.8883      2.00000
     78      -9.8670      2.00000
     79      -9.7971      2.00000
     80      -9.7488      2.00000
     81      -9.6077      2.00000
     82      -9.5574      2.00000
     83      -9.5519      2.00000
     84      -9.4511      2.00000
     85      -9.4469      2.00000
     86      -9.4246      2.00000
     87      -9.3619      2.00000
     88      -9.3135      2.00000
     89      -9.1184      2.00000
     90      -9.0175      2.00000
     91      -9.0120      2.00000
     92      -8.9897      2.00000
     93      -8.9286      2.00000
     94      -8.8801      2.00000
     95      -8.6853      2.00000
     96      -8.5843      2.00000
     97      -8.5785      2.00000
     98      -8.5563      2.00000
     99      -8.4953      2.00000
    100      -8.4474      2.00000
    101      -8.2519      2.00000
    102      -8.1509      2.00000
    103      -8.1456      2.00000
    104      -8.1236      2.00000
    105      -8.0617      2.00000
    106      -8.0143      2.00000
    107      -7.8181      2.00000
    108      -7.7172      2.00000
    109      -7.7124      2.00000
    110      -7.6906      2.00000
    111      -7.6280      2.00000
    112      -7.5805      2.00000
    113      -7.3843      2.00000
    114      -7.2834      2.00000
    115      -7.2787      2.00000
    116      -7.2567      2.00000
    117      -7.1943      2.00000
    118      -7.1464      2.00000
    119      -6.9507      2.00000
    120      -6.8497      2.00000
    121      -6.8447      2.00000
    122      -6.8226      2.00000
    123      -6.7606      2.00000
    124      -6.7128      2.00000
    125      -6.5170      2.00000
    126      -6.4159      2.00000
    127      -6.4110      2.00000
    128      -6.3890      2.00000
    129      -6.3268      2.00000
    130      -6.2795      2.00000
    131      -6.0821      2.00000
    132      -5.9802      2.00000
    133      -5.9774      2.00000
    134      -5.9557      2.00000
    135      -5.8919      2.00000
    136      -5.8457      2.00000
    137      -5.6405      2.00000
    138      -5.5424      2.00000
    139      -5.5305      2.00000
    140      -5.5220      2.00000
    141      -5.4471      2.00000
    142      -5.4114      2.00000
    143      -5.1864      2.00000
    144      -5.1029      2.00000
    145      -5.0876      2.00000
    146      -5.0104      2.00000
    147      -4.9770      2.00000
    148      -4.9418      2.00000
    149      -4.6960      2.00000
    150      -4.6616      2.00000
    151      -4.6534      2.00000
    152      -4.5313      2.00000
    153      -4.2509      2.00000
    154      -4.2403      2.00000
    155      -4.2145      2.00000
    156      -4.0302      2.00000
    157      -3.8762      2.00000
    158      -3.6785      2.00000
    159      -3.6586      2.00000
    160      -3.5851      1.94479
    161      -3.5674      1.49293
    162      -3.2034      0.00000
    163      -2.6641      0.00000
    164      -2.5396      0.00000
    165      -2.4496      0.00000
    166      -2.2865      0.00000
    167      -2.1423      0.00000
    168      -2.0324      0.00000
    169      -1.9155      0.00000
    170      -1.7300      0.00000
    171      -1.5955      0.00000
    172      -1.5690      0.00000
    173      -1.5445      0.00000
    174      -1.5088      0.00000
    175      -1.4683      0.00000
    176      -1.3611      0.00000
    177      -1.1619      0.00000
    178      -1.0649      0.00000
    179      -1.0331      0.00000
    180      -1.0271      0.00000
    181      -0.9692      0.00000
    182      -0.7291      0.00000
    183      -0.6189      0.00000
    184      -0.5996      0.00000
    185      -0.5254      0.00000
    186      -0.4073      0.00000
    187      -0.2960      0.00000
    188      -0.1842      0.00000
    189      -0.1669      0.00000
    190      -0.0906      0.00000
    191       0.0348      0.00000
    192       0.0470      0.00000
    193       0.1378      0.00000
    194       0.2490      0.00000
    195       0.2662      0.00000
    196       0.3438      0.00000
    197       0.4944      0.00000
    198       0.5264      0.00000
    199       0.5718      0.00000
    200       0.6823      0.00000
    201       0.7000      0.00000
    202       0.7724      0.00000
    203       0.7772      0.00000
    204       0.8423      0.00000
    205       0.9949      0.00000
    206       1.0055      0.00000
    207       1.1159      0.00000
    208       1.1341      0.00000
    209       1.1989      0.00000
    210       1.2106      0.00000
    211       1.2744      0.00000
    212       1.4389      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.8453      2.00000
      2     -24.7567      2.00000
      3     -24.2799      2.00000
      4     -24.1933      2.00000
      5     -23.8398      2.00000
      6     -23.7539      2.00000
      7     -23.4050      2.00000
      8     -23.3191      2.00000
      9     -22.9716      2.00000
     10     -22.8857      2.00000
     11     -22.5390      2.00000
     12     -22.4531      2.00000
     13     -22.1059      2.00000
     14     -22.0201      2.00000
     15     -21.6721      2.00000
     16     -21.5862      2.00000
     17     -21.2380      2.00000
     18     -21.1521      2.00000
     19     -20.8043      2.00000
     20     -20.7184      2.00000
     21     -20.3711      2.00000
     22     -20.2852      2.00000
     23     -19.9373      2.00000
     24     -19.8514      2.00000
     25     -19.5029      2.00000
     26     -19.4170      2.00000
     27     -19.0689      2.00000
     28     -18.9830      2.00000
     29     -18.6374      2.00000
     30     -18.5522      2.00000
     31     -18.1465      2.00000
     32     -18.0727      2.00000
     33     -16.5147      2.00000
     34     -16.5065      2.00000
     35     -15.8484      2.00000
     36     -15.8296      2.00000
     37     -15.3873      2.00000
     38     -15.3649      2.00000
     39     -14.9501      2.00000
     40     -14.9273      2.00000
     41     -14.5163      2.00000
     42     -14.4934      2.00000
     43     -14.0834      2.00000
     44     -14.0605      2.00000
     45     -13.6504      2.00000
     46     -13.6275      2.00000
     47     -13.2167      2.00000
     48     -13.1939      2.00000
     49     -12.7827      2.00000
     50     -12.7599      2.00000
     51     -12.3490      2.00000
     52     -12.3261      2.00000
     53     -11.9156      2.00000
     54     -11.8927      2.00000
     55     -11.4820      2.00000
     56     -11.4600      2.00000
     57     -11.4591      2.00000
     58     -11.3377      2.00000
     59     -11.1258      2.00000
     60     -11.0477      2.00000
     61     -11.0249      2.00000
     62     -10.8588      2.00000
     63     -10.7941      2.00000
     64     -10.7889      2.00000
     65     -10.6542      2.00000
     66     -10.6132      2.00000
     67     -10.5902      2.00000
     68     -10.4742      2.00000
     69     -10.4563      2.00000
     70     -10.3527      2.00000
     71     -10.2716      2.00000
     72     -10.2152      2.00000
     73     -10.1667      2.00000
     74     -10.1409      2.00000
     75     -10.1025      2.00000
     76      -9.9998      2.00000
     77      -9.9109      2.00000
     78      -9.8573      2.00000
     79      -9.8233      2.00000
     80      -9.7585      2.00000
     81      -9.6528      2.00000
     82      -9.5837      2.00000
     83      -9.5609      2.00000
     84      -9.5394      2.00000
     85      -9.4766      2.00000
     86      -9.4141      2.00000
     87      -9.3860      2.00000
     88      -9.3221      2.00000
     89      -9.2173      2.00000
     90      -9.1270      2.00000
     91      -9.0435      2.00000
     92      -8.9797      2.00000
     93      -8.9521      2.00000
     94      -8.8886      2.00000
     95      -8.7839      2.00000
     96      -8.6940      2.00000
     97      -8.6102      2.00000
     98      -8.5463      2.00000
     99      -8.5188      2.00000
    100      -8.4558      2.00000
    101      -8.3510      2.00000
    102      -8.2609      2.00000
    103      -8.1766      2.00000
    104      -8.1132      2.00000
    105      -8.0855      2.00000
    106      -8.0226      2.00000
    107      -7.9179      2.00000
    108      -7.8272      2.00000
    109      -7.7428      2.00000
    110      -7.6799      2.00000
    111      -7.6520      2.00000
    112      -7.5889      2.00000
    113      -7.4841      2.00000
    114      -7.3932      2.00000
    115      -7.3091      2.00000
    116      -7.2461      2.00000
    117      -7.2182      2.00000
    118      -7.1548      2.00000
    119      -7.0501      2.00000
    120      -6.9596      2.00000
    121      -6.8755      2.00000
    122      -6.8122      2.00000
    123      -6.7845      2.00000
    124      -6.7212      2.00000
    125      -6.6164      2.00000
    126      -6.5261      2.00000
    127      -6.4415      2.00000
    128      -6.3785      2.00000
    129      -6.3507      2.00000
    130      -6.2878      2.00000
    131      -6.1830      2.00000
    132      -6.0923      2.00000
    133      -6.0054      2.00000
    134      -5.9446      2.00000
    135      -5.9163      2.00000
    136      -5.8536      2.00000
    137      -5.7488      2.00000
    138      -5.6579      2.00000
    139      -5.5530      2.00000
    140      -5.5079      2.00000
    141      -5.4746      2.00000
    142      -5.4167      2.00000
    143      -5.3108      2.00000
    144      -5.2202      2.00000
    145      -5.0685      2.00000
    146      -5.0444      2.00000
    147      -4.9859      2.00000
    148      -4.9595      2.00000
    149      -4.8549      2.00000
    150      -4.7361      2.00000
    151      -4.6316      2.00000
    152      -4.5439      2.00000
    153      -4.4548      2.00000
    154      -4.2518      2.00000
    155      -4.1952      2.00000
    156      -4.0692      2.00000
    157      -3.9106      2.00000
    158      -3.7116      2.00000
    159      -3.6792      2.00000
    160      -3.5546      0.81167
    161      -3.5042      0.00014
    162      -3.0656      0.00000
    163      -2.9059      0.00000
    164      -2.7127      0.00000
    165      -2.4909      0.00000
    166      -2.2897      0.00000
    167      -2.0690      0.00000
    168      -2.0573      0.00000
    169      -2.0182      0.00000
    170      -1.9421      0.00000
    171      -1.6250      0.00000
    172      -1.5796      0.00000
    173      -1.5464      0.00000
    174      -1.3561      0.00000
    175      -1.3527      0.00000
    176      -1.1993      0.00000
    177      -1.1870      0.00000
    178      -1.1448      0.00000
    179      -1.1325      0.00000
    180      -1.0982      0.00000
    181      -0.8299      0.00000
    182      -0.7530      0.00000
    183      -0.7112      0.00000
    184      -0.6638      0.00000
    185      -0.6539      0.00000
    186      -0.3866      0.00000
    187      -0.3199      0.00000
    188      -0.2782      0.00000
    189      -0.2305      0.00000
    190      -0.0366      0.00000
    191       0.0485      0.00000
    192       0.1134      0.00000
    193       0.1555      0.00000
    194       0.2028      0.00000
    195       0.3431      0.00000
    196       0.4132      0.00000
    197       0.4822      0.00000
    198       0.5472      0.00000
    199       0.5894      0.00000
    200       0.6364      0.00000
    201       0.8488      0.00000
    202       0.8964      0.00000
    203       0.9157      0.00000
    204       0.9810      0.00000
    205       1.0232      0.00000
    206       1.0701      0.00000
    207       1.1681      0.00000
    208       1.2070      0.00000
    209       1.2562      0.00000
    210       1.3492      0.00000
    211       1.4146      0.00000
    212       1.4566      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.8023      2.00000
      2     -24.7683      2.00000
      3     -24.2382      2.00000
      4     -24.2050      2.00000
      5     -23.7987      2.00000
      6     -23.7658      2.00000
      7     -23.3639      2.00000
      8     -23.3310      2.00000
      9     -22.9306      2.00000
     10     -22.8976      2.00000
     11     -22.4979      2.00000
     12     -22.4650      2.00000
     13     -22.0649      2.00000
     14     -22.0319      2.00000
     15     -21.6310      2.00000
     16     -21.5981      2.00000
     17     -21.1969      2.00000
     18     -21.1639      2.00000
     19     -20.7632      2.00000
     20     -20.7303      2.00000
     21     -20.3300      2.00000
     22     -20.2971      2.00000
     23     -19.8963      2.00000
     24     -19.8633      2.00000
     25     -19.4619      2.00000
     26     -19.4289      2.00000
     27     -19.0278      2.00000
     28     -18.9949      2.00000
     29     -18.5968      2.00000
     30     -18.5641      2.00000
     31     -18.1120      2.00000
     32     -18.0837      2.00000
     33     -16.4739      2.00000
     34     -16.4714      2.00000
     35     -15.8053      2.00000
     36     -15.7966      2.00000
     37     -15.3441      2.00000
     38     -15.3337      2.00000
     39     -14.9069      2.00000
     40     -14.8963      2.00000
     41     -14.4731      2.00000
     42     -14.4625      2.00000
     43     -14.0402      2.00000
     44     -14.0296      2.00000
     45     -13.6072      2.00000
     46     -13.5966      2.00000
     47     -13.1735      2.00000
     48     -13.1630      2.00000
     49     -12.7395      2.00000
     50     -12.7289      2.00000
     51     -12.3058      2.00000
     52     -12.2952      2.00000
     53     -11.8724      2.00000
     54     -11.8618      2.00000
     55     -11.4388      2.00000
     56     -11.4282      2.00000
     57     -11.4165      2.00000
     58     -11.4064      2.00000
     59     -11.2144      2.00000
     60     -11.0512      2.00000
     61     -11.0045      2.00000
     62     -10.9940      2.00000
     63     -10.8127      2.00000
     64     -10.7424      2.00000
     65     -10.7062      2.00000
     66     -10.5926      2.00000
     67     -10.5847      2.00000
     68     -10.5700      2.00000
     69     -10.5593      2.00000
     70     -10.4482      2.00000
     71     -10.2829      2.00000
     72     -10.2436      2.00000
     73     -10.1415      2.00000
     74     -10.1233      2.00000
     75     -10.1115      2.00000
     76     -10.1107      2.00000
     77     -10.0291      2.00000
     78      -9.9525      2.00000
     79      -9.8360      2.00000
     80      -9.7997      2.00000
     81      -9.6879      2.00000
     82      -9.6710      2.00000
     83      -9.5862      2.00000
     84      -9.5365      2.00000
     85      -9.5172      2.00000
     86      -9.5073      2.00000
     87      -9.4012      2.00000
     88      -9.3652      2.00000
     89      -9.2520      2.00000
     90      -9.2371      2.00000
     91      -9.1519      2.00000
     92      -9.0725      2.00000
     93      -8.9679      2.00000
     94      -8.9319      2.00000
     95      -8.8185      2.00000
     96      -8.8040      2.00000
     97      -8.7187      2.00000
     98      -8.6392      2.00000
     99      -8.5347      2.00000
    100      -8.4987      2.00000
    101      -8.3857      2.00000
    102      -8.3708      2.00000
    103      -8.2856      2.00000
    104      -8.2063      2.00000
    105      -8.1011      2.00000
    106      -8.0651      2.00000
    107      -7.9525      2.00000
    108      -7.9371      2.00000
    109      -7.8520      2.00000
    110      -7.7730      2.00000
    111      -7.6673      2.00000
    112      -7.6314      2.00000
    113      -7.5188      2.00000
    114      -7.5032      2.00000
    115      -7.4182      2.00000
    116      -7.3391      2.00000
    117      -7.2336      2.00000
    118      -7.1976      2.00000
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    120      -7.0696      2.00000
    121      -6.9844      2.00000
    122      -6.9052      2.00000
    123      -6.7999      2.00000
    124      -6.7640      2.00000
    125      -6.6511      2.00000
    126      -6.6360      2.00000
    127      -6.5509      2.00000
    128      -6.4716      2.00000
    129      -6.3660      2.00000
    130      -6.3301      2.00000
    131      -6.2177      2.00000
    132      -6.2021      2.00000
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    134      -6.0381      2.00000
    135      -5.9302      2.00000
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    138      -5.7671      2.00000
    139      -5.6818      2.00000
    140      -5.6036      2.00000
    141      -5.4801      2.00000
    142      -5.4458      2.00000
    143      -5.3479      2.00000
    144      -5.3245      2.00000
    145      -5.2396      2.00000
    146      -5.1660      2.00000
    147      -4.9794      2.00000
    148      -4.9396      2.00000
    149      -4.9021      2.00000
    150      -4.8161      2.00000
    151      -4.7684      2.00000
    152      -4.7050      2.00000
    153      -4.4690      2.00000
    154      -4.3331      2.00000
    155      -4.2562      2.00000
    156      -4.1723      2.00000
    157      -3.8821      2.00000
    158      -3.7995      2.00000
    159      -3.6834      2.00000
    160      -3.6427      2.00000
    161      -3.4524      0.00000
    162      -3.3048      0.00000
    163      -2.9401      0.00000
    164      -2.8578      0.00000
    165      -2.5611      0.00000
    166      -2.4130      0.00000
    167      -2.2586      0.00000
    168      -2.1668      0.00000
    169      -2.0148      0.00000
    170      -1.8304      0.00000
    171      -1.7687      0.00000
    172      -1.6391      0.00000
    173      -1.5657      0.00000
    174      -1.4725      0.00000
    175      -1.3562      0.00000
    176      -1.3029      0.00000
    177      -1.1579      0.00000
    178      -1.0704      0.00000
    179      -0.9204      0.00000
    180      -0.9098      0.00000
    181      -0.8688      0.00000
    182      -0.7099      0.00000
    183      -0.6358      0.00000
    184      -0.4750      0.00000
    185      -0.4351      0.00000
    186      -0.2925      0.00000
    187      -0.2738      0.00000
    188      -0.2024      0.00000
    189      -0.1205      0.00000
    190      -0.0412      0.00000
    191      -0.0015      0.00000
    192       0.1601      0.00000
    193       0.2311      0.00000
    194       0.2877      0.00000
    195       0.3924      0.00000
    196       0.4323      0.00000
    197       0.4327      0.00000
    198       0.5938      0.00000
    199       0.6648      0.00000
    200       0.6696      0.00000
    201       0.8262      0.00000
    202       0.8660      0.00000
    203       1.0273      0.00000
    204       1.0985      0.00000
    205       1.1919      0.00000
    206       1.2598      0.00000
    207       1.2995      0.00000
    208       1.3167      0.00000
    209       1.4609      0.00000
    210       1.5321      0.00000
    211       1.5986      0.00000
    212       1.6429      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8320      2.00000
      2     -24.7902      2.00000
      3     -24.2666      2.00000
      4     -24.2258      2.00000
      5     -23.8265      2.00000
      6     -23.7861      2.00000
      7     -23.3917      2.00000
      8     -23.3513      2.00000
      9     -22.9584      2.00000
     10     -22.9179      2.00000
     11     -22.5257      2.00000
     12     -22.4853      2.00000
     13     -22.0927      2.00000
     14     -22.0522      2.00000
     15     -21.6588      2.00000
     16     -21.6184      2.00000
     17     -21.2247      2.00000
     18     -21.1842      2.00000
     19     -20.7910      2.00000
     20     -20.7506      2.00000
     21     -20.3578      2.00000
     22     -20.3174      2.00000
     23     -19.9240      2.00000
     24     -19.8836      2.00000
     25     -19.4897      2.00000
     26     -19.4492      2.00000
     27     -19.0556      2.00000
     28     -19.0152      2.00000
     29     -18.6242      2.00000
     30     -18.5841      2.00000
     31     -18.1346      2.00000
     32     -18.0999      2.00000
     33     -16.5303      2.00000
     34     -16.5259      2.00000
     35     -15.8624      2.00000
     36     -15.8544      2.00000
     37     -15.4016      2.00000
     38     -15.3922      2.00000
     39     -14.9644      2.00000
     40     -14.9549      2.00000
     41     -14.5306      2.00000
     42     -14.5211      2.00000
     43     -14.0977      2.00000
     44     -14.0882      2.00000
     45     -13.6647      2.00000
     46     -13.6552      2.00000
     47     -13.2311      2.00000
     48     -13.2215      2.00000
     49     -12.7971      2.00000
     50     -12.7875      2.00000
     51     -12.3633      2.00000
     52     -12.3538      2.00000
     53     -11.9300      2.00000
     54     -11.9204      2.00000
     55     -11.5078      2.00000
     56     -11.4963      2.00000
     57     -11.4867      2.00000
     58     -11.4232      2.00000
     59     -11.0621      2.00000
     60     -11.0525      2.00000
     61     -10.9157      2.00000
     62     -10.8131      2.00000
     63     -10.7756      2.00000
     64     -10.6908      2.00000
     65     -10.6276      2.00000
     66     -10.6179      2.00000
     67     -10.6178      2.00000
     68     -10.5607      2.00000
     69     -10.3632      2.00000
     70     -10.2929      2.00000
     71     -10.2335      2.00000
     72     -10.1812      2.00000
     73     -10.1704      2.00000
     74     -10.0993      2.00000
     75     -10.0533      2.00000
     76      -9.9737      2.00000
     77      -9.9080      2.00000
     78      -9.8458      2.00000
     79      -9.7827      2.00000
     80      -9.6532      2.00000
     81      -9.6035      2.00000
     82      -9.5951      2.00000
     83      -9.5759      2.00000
     84      -9.5296      2.00000
     85      -9.4718      2.00000
     86      -9.4111      2.00000
     87      -9.3471      2.00000
     88      -9.2181      2.00000
     89      -9.1681      2.00000
     90      -9.0946      2.00000
     91      -9.0384      2.00000
     92      -8.9778      2.00000
     93      -8.9136      2.00000
     94      -8.7846      2.00000
     95      -8.7346      2.00000
     96      -8.6612      2.00000
     97      -8.6051      2.00000
     98      -8.5445      2.00000
     99      -8.4807      2.00000
    100      -8.3519      2.00000
    101      -8.3017      2.00000
    102      -8.2285      2.00000
    103      -8.1716      2.00000
    104      -8.1109      2.00000
    105      -8.0474      2.00000
    106      -7.9189      2.00000
    107      -7.8686      2.00000
    108      -7.7954      2.00000
    109      -7.7379      2.00000
    110      -7.6772      2.00000
    111      -7.6137      2.00000
    112      -7.4850      2.00000
    113      -7.4348      2.00000
    114      -7.3616      2.00000
    115      -7.3042      2.00000
    116      -7.2435      2.00000
    117      -7.1797      2.00000
    118      -7.0509      2.00000
    119      -7.0008      2.00000
    120      -6.9275      2.00000
    121      -6.8705      2.00000
    122      -6.8098      2.00000
    123      -6.7460      2.00000
    124      -6.6173      2.00000
    125      -6.5671      2.00000
    126      -6.4938      2.00000
    127      -6.4365      2.00000
    128      -6.3759      2.00000
    129      -6.3124      2.00000
    130      -6.1840      2.00000
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    132      -6.0606      2.00000
    133      -6.0003      2.00000
    134      -5.9399      2.00000
    135      -5.8772      2.00000
    136      -5.7503      2.00000
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    138      -5.6268      2.00000
    139      -5.5492      2.00000
    140      -5.4883      2.00000
    141      -5.4331      2.00000
    142      -5.3159      2.00000
    143      -5.2599      2.00000
    144      -5.1924      2.00000
    145      -5.0673      2.00000
    146      -4.9717      2.00000
    147      -4.9338      2.00000
    148      -4.8816      2.00000
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    150      -4.7582      2.00000
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    152      -4.4379      2.00000
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    154      -4.3170      2.00000
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    156      -4.0598      2.00000
    157      -3.7899      2.00000
    158      -3.6788      2.00000
    159      -3.6699      2.00000
    160      -3.6307      2.00000
    161      -3.3873      0.00000
    162      -3.1911      0.00000
    163      -2.4341      0.00000
    164      -2.3387      0.00000
    165      -2.3329      0.00000
    166      -2.2258      0.00000
    167      -2.1886      0.00000
    168      -1.8548      0.00000
    169      -1.7866      0.00000
    170      -1.7722      0.00000
    171      -1.6539      0.00000
    172      -1.5350      0.00000
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    175      -1.3177      0.00000
    176      -1.1730      0.00000
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    178      -1.0915      0.00000
    179      -0.9000      0.00000
    180      -0.8911      0.00000
    181      -0.7330      0.00000
    182      -0.7157      0.00000
    183      -0.6862      0.00000
    184      -0.6531      0.00000
    185      -0.4768      0.00000
    186      -0.4671      0.00000
    187      -0.4575      0.00000
    188      -0.2990      0.00000
    189      -0.2202      0.00000
    190      -0.1841      0.00000
    191      -0.0715      0.00000
    192      -0.0340      0.00000
    193      -0.0247      0.00000
    194       0.1340      0.00000
    195       0.2131      0.00000
    196       0.3433      0.00000
    197       0.3997      0.00000
    198       0.4022      0.00000
    199       0.4084      0.00000
    200       0.5672      0.00000
    201       0.6466      0.00000
    202       0.6480      0.00000
    203       0.7544      0.00000
    204       0.8337      0.00000
    205       0.8422      0.00000
    206       1.0008      0.00000
    207       1.0268      0.00000
    208       1.0362      0.00000
    209       1.0803      0.00000
    210       1.2327      0.00000
    211       1.2684      0.00000
    212       1.2762      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.8182      2.00000
      2     -24.7843      2.00000
      3     -24.2534      2.00000
      4     -24.2203      2.00000
      5     -23.8135      2.00000
      6     -23.7807      2.00000
      7     -23.3787      2.00000
      8     -23.3459      2.00000
      9     -22.9454      2.00000
     10     -22.9126      2.00000
     11     -22.5127      2.00000
     12     -22.4799      2.00000
     13     -22.0797      2.00000
     14     -22.0469      2.00000
     15     -21.6458      2.00000
     16     -21.6130      2.00000
     17     -21.2117      2.00000
     18     -21.1789      2.00000
     19     -20.7780      2.00000
     20     -20.7452      2.00000
     21     -20.3448      2.00000
     22     -20.3120      2.00000
     23     -19.9110      2.00000
     24     -19.8782      2.00000
     25     -19.4766      2.00000
     26     -19.4438      2.00000
     27     -19.0426      2.00000
     28     -19.0098      2.00000
     29     -18.6113      2.00000
     30     -18.5788      2.00000
     31     -18.1239      2.00000
     32     -18.0958      2.00000
     33     -16.5104      2.00000
     34     -16.5072      2.00000
     35     -15.8412      2.00000
     36     -15.8340      2.00000
     37     -15.3796      2.00000
     38     -15.3710      2.00000
     39     -14.9423      2.00000
     40     -14.9335      2.00000
     41     -14.5085      2.00000
     42     -14.4997      2.00000
     43     -14.0756      2.00000
     44     -14.0668      2.00000
     45     -13.6426      2.00000
     46     -13.6338      2.00000
     47     -13.2089      2.00000
     48     -13.2001      2.00000
     49     -12.7749      2.00000
     50     -12.7661      2.00000
     51     -12.3412      2.00000
     52     -12.3324      2.00000
     53     -11.9078      2.00000
     54     -11.8990      2.00000
     55     -11.4742      2.00000
     56     -11.4653      2.00000
     57     -11.4646      2.00000
     58     -11.4166      2.00000
     59     -11.0548      2.00000
     60     -11.0399      2.00000
     61     -11.0311      2.00000
     62     -10.9229      2.00000
     63     -10.8186      2.00000
     64     -10.7506      2.00000
     65     -10.6263      2.00000
     66     -10.6054      2.00000
     67     -10.5965      2.00000
     68     -10.4865      2.00000
     69     -10.4351      2.00000
     70     -10.3469      2.00000
     71     -10.3164      2.00000
     72     -10.2379      2.00000
     73     -10.1583      2.00000
     74     -10.1484      2.00000
     75     -10.0409      2.00000
     76      -9.9669      2.00000
     77      -9.9042      2.00000
     78      -9.8819      2.00000
     79      -9.8698      2.00000
     80      -9.7887      2.00000
     81      -9.5917      2.00000
     82      -9.5705      2.00000
     83      -9.5534      2.00000
     84      -9.5285      2.00000
     85      -9.4652      2.00000
     86      -9.4387      2.00000
     87      -9.4349      2.00000
     88      -9.3532      2.00000
     89      -9.1565      2.00000
     90      -9.0946      2.00000
     91      -9.0315      2.00000
     92      -9.0039      2.00000
     93      -9.0016      2.00000
     94      -8.9197      2.00000
     95      -8.7231      2.00000
     96      -8.6615      2.00000
     97      -8.5984      2.00000
     98      -8.5705      2.00000
     99      -8.5684      2.00000
    100      -8.4866      2.00000
    101      -8.2903      2.00000
    102      -8.2284      2.00000
    103      -8.1651      2.00000
    104      -8.1376      2.00000
    105      -8.1348      2.00000
    106      -8.0532      2.00000
    107      -7.8570      2.00000
    108      -7.7948      2.00000
    109      -7.7314      2.00000
    110      -7.7044      2.00000
    111      -7.7010      2.00000
    112      -7.6195      2.00000
    113      -7.4232      2.00000
    114      -7.3609      2.00000
    115      -7.2976      2.00000
    116      -7.2706      2.00000
    117      -7.2673      2.00000
    118      -7.1857      2.00000
    119      -6.9892      2.00000
    120      -6.9272      2.00000
    121      -6.8639      2.00000
    122      -6.8366      2.00000
    123      -6.8337      2.00000
    124      -6.7520      2.00000
    125      -6.5556      2.00000
    126      -6.4936      2.00000
    127      -6.4302      2.00000
    128      -6.4030      2.00000
    129      -6.3997      2.00000
    130      -6.3183      2.00000
    131      -6.1221      2.00000
    132      -6.0597      2.00000
    133      -5.9958      2.00000
    134      -5.9693      2.00000
    135      -5.9635      2.00000
    136      -5.8832      2.00000
    137      -5.6878      2.00000
    138      -5.6240      2.00000
    139      -5.5565      2.00000
    140      -5.5334      2.00000
    141      -5.5109      2.00000
    142      -5.4378      2.00000
    143      -5.2512      2.00000
    144      -5.1829      2.00000
    145      -5.1115      2.00000
    146      -5.0847      2.00000
    147      -4.9899      2.00000
    148      -4.9359      2.00000
    149      -4.8090      2.00000
    150      -4.7039      2.00000
    151      -4.6702      2.00000
    152      -4.6074      2.00000
    153      -4.3692      2.00000
    154      -4.2286      2.00000
    155      -4.2191      2.00000
    156      -4.1421      2.00000
    157      -3.8118      2.00000
    158      -3.7654      2.00000
    159      -3.6447      2.00000
    160      -3.5750      1.77119
    161      -3.3248      0.00000
    162      -3.1303      0.00000
    163      -2.8535      0.00000
    164      -2.7916      0.00000
    165      -2.3907      0.00000
    166      -2.2125      0.00000
    167      -2.1025      0.00000
    168      -1.9801      0.00000
    169      -1.9435      0.00000
    170      -1.8578      0.00000
    171      -1.7402      0.00000
    172      -1.5834      0.00000
    173      -1.5115      0.00000
    174      -1.4280      0.00000
    175      -1.3418      0.00000
    176      -1.2861      0.00000
    177      -1.0768      0.00000
    178      -0.9812      0.00000
    179      -0.9389      0.00000
    180      -0.8956      0.00000
    181      -0.8431      0.00000
    182      -0.7575      0.00000
    183      -0.6438      0.00000
    184      -0.5439      0.00000
    185      -0.4590      0.00000
    186      -0.4069      0.00000
    187      -0.3458      0.00000
    188      -0.3036      0.00000
    189      -0.2107      0.00000
    190      -0.1104      0.00000
    191      -0.1050      0.00000
    192      -0.0246      0.00000
    193       0.0284      0.00000
    194       0.2086      0.00000
    195       0.2231      0.00000
    196       0.3025      0.00000
    197       0.3230      0.00000
    198       0.4090      0.00000
    199       0.4619      0.00000
    200       0.6572      0.00000
    201       0.7465      0.00000
    202       0.7566      0.00000
    203       0.7829      0.00000
    204       0.8428      0.00000
    205       0.8956      0.00000
    206       1.0908      0.00000
    207       1.0934      0.00000
    208       1.1529      0.00000
    209       1.1903      0.00000
    210       1.2764      0.00000
    211       1.3292      0.00000
    212       1.4338      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.7916      2.00000
      2     -24.7786      2.00000
      3     -24.2279      2.00000
      4     -24.2152      2.00000
      5     -23.7885      2.00000
      6     -23.7759      2.00000
      7     -23.3537      2.00000
      8     -23.3411      2.00000
      9     -22.9203      2.00000
     10     -22.9077      2.00000
     11     -22.4877      2.00000
     12     -22.4751      2.00000
     13     -22.0546      2.00000
     14     -22.0420      2.00000
     15     -21.6208      2.00000
     16     -21.6082      2.00000
     17     -21.1866      2.00000
     18     -21.1740      2.00000
     19     -20.7530      2.00000
     20     -20.7404      2.00000
     21     -20.3198      2.00000
     22     -20.3072      2.00000
     23     -19.8860      2.00000
     24     -19.8734      2.00000
     25     -19.4516      2.00000
     26     -19.4390      2.00000
     27     -19.0176      2.00000
     28     -19.0050      2.00000
     29     -18.5866      2.00000
     30     -18.5741      2.00000
     31     -18.1032      2.00000
     32     -18.0924      2.00000
     33     -16.4777      2.00000
     34     -16.4767      2.00000
     35     -15.8050      2.00000
     36     -15.8018      2.00000
     37     -15.3414      2.00000
     38     -15.3375      2.00000
     39     -14.9039      2.00000
     40     -14.8998      2.00000
     41     -14.4700      2.00000
     42     -14.4660      2.00000
     43     -14.0371      2.00000
     44     -14.0331      2.00000
     45     -13.6041      2.00000
     46     -13.6001      2.00000
     47     -13.1705      2.00000
     48     -13.1664      2.00000
     49     -12.7365      2.00000
     50     -12.7324      2.00000
     51     -12.3027      2.00000
     52     -12.2987      2.00000
     53     -11.8694      2.00000
     54     -11.8653      2.00000
     55     -11.4357      2.00000
     56     -11.4316      2.00000
     57     -11.4190      2.00000
     58     -11.3953      2.00000
     59     -11.2858      2.00000
     60     -11.1929      2.00000
     61     -11.0015      2.00000
     62     -10.9974      2.00000
     63     -10.7887      2.00000
     64     -10.7743      2.00000
     65     -10.6367      2.00000
     66     -10.5890      2.00000
     67     -10.5668      2.00000
     68     -10.5627      2.00000
     69     -10.5413      2.00000
     70     -10.4854      2.00000
     71     -10.3200      2.00000
     72     -10.2895      2.00000
     73     -10.1372      2.00000
     74     -10.1184      2.00000
     75     -10.1138      2.00000
     76     -10.1137      2.00000
     77      -9.9533      2.00000
     78      -9.8944      2.00000
     79      -9.8789      2.00000
     80      -9.8401      2.00000
     81      -9.6941      2.00000
     82      -9.6742      2.00000
     83      -9.5264      2.00000
     84      -9.5189      2.00000
     85      -9.5042      2.00000
     86      -9.4486      2.00000
     87      -9.4441      2.00000
     88      -9.4029      2.00000
     89      -9.2598      2.00000
     90      -9.2403      2.00000
     91      -9.0689      2.00000
     92      -9.0138      2.00000
     93      -9.0109      2.00000
     94      -8.9692      2.00000
     95      -8.8267      2.00000
     96      -8.8073      2.00000
     97      -8.6354      2.00000
     98      -8.5804      2.00000
     99      -8.5776      2.00000
    100      -8.5359      2.00000
    101      -8.3934      2.00000
    102      -8.3740      2.00000
    103      -8.2026      2.00000
    104      -8.1474      2.00000
    105      -8.1440      2.00000
    106      -8.1025      2.00000
    107      -7.9597      2.00000
    108      -7.9403      2.00000
    109      -7.7694      2.00000
    110      -7.7141      2.00000
    111      -7.7102      2.00000
    112      -7.6688      2.00000
    113      -7.5259      2.00000
    114      -7.5065      2.00000
    115      -7.3357      2.00000
    116      -7.2804      2.00000
    117      -7.2765      2.00000
    118      -7.2351      2.00000
    119      -7.0923      2.00000
    120      -7.0728      2.00000
    121      -6.9016      2.00000
    122      -6.8464      2.00000
    123      -6.8429      2.00000
    124      -6.8014      2.00000
    125      -6.6587      2.00000
    126      -6.6393      2.00000
    127      -6.4680      2.00000
    128      -6.4127      2.00000
    129      -6.4091      2.00000
    130      -6.3676      2.00000
    131      -6.2248      2.00000
    132      -6.2054      2.00000
    133      -6.0345      2.00000
    134      -5.9790      2.00000
    135      -5.9740      2.00000
    136      -5.9328      2.00000
    137      -5.7903      2.00000
    138      -5.7705      2.00000
    139      -5.5998      2.00000
    140      -5.5428      2.00000
    141      -5.5294      2.00000
    142      -5.4891      2.00000
    143      -5.3473      2.00000
    144      -5.3272      2.00000
    145      -5.1626      2.00000
    146      -5.1027      2.00000
    147      -5.0364      2.00000
    148      -4.9988      2.00000
    149      -4.8324      2.00000
    150      -4.8163      2.00000
    151      -4.7213      2.00000
    152      -4.6624      2.00000
    153      -4.3396      2.00000
    154      -4.3087      2.00000
    155      -4.2791      2.00000
    156      -4.2180      2.00000
    157      -3.8036      2.00000
    158      -3.7929      2.00000
    159      -3.6187      1.99998
    160      -3.5855      1.94803
    161      -3.5436      0.30967
    162      -3.4787      0.00000
    163      -2.9283      0.00000
    164      -2.8940      0.00000
    165      -2.6636      0.00000
    166      -2.6028      0.00000
    167      -2.3354      0.00000
    168      -2.2841      0.00000
    169      -1.9968      0.00000
    170      -1.9432      0.00000
    171      -1.8465      0.00000
    172      -1.7817      0.00000
    173      -1.5049      0.00000
    174      -1.4506      0.00000
    175      -1.3636      0.00000
    176      -1.2738      0.00000
    177      -1.2255      0.00000
    178      -1.0493      0.00000
    179      -1.0111      0.00000
    180      -0.9804      0.00000
    181      -0.8643      0.00000
    182      -0.7980      0.00000
    183      -0.6149      0.00000
    184      -0.5617      0.00000
    185      -0.4262      0.00000
    186      -0.3577      0.00000
    187      -0.1807      0.00000
    188      -0.1271      0.00000
    189       0.0078      0.00000
    190       0.0297      0.00000
    191       0.0773      0.00000
    192       0.2533      0.00000
    193       0.2670      0.00000
    194       0.3068      0.00000
    195       0.3479      0.00000
    196       0.4420      0.00000
    197       0.5112      0.00000
    198       0.6305      0.00000
    199       0.6869      0.00000
    200       0.7406      0.00000
    201       0.8755      0.00000
    202       0.9347      0.00000
    203       0.9447      0.00000
    204       1.0499      0.00000
    205       1.0775      0.00000
    206       1.1203      0.00000
    207       1.1740      0.00000
    208       1.3090      0.00000
    209       1.3782      0.00000
    210       1.4222      0.00000
    211       1.5540      0.00000
    212       1.5826      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
 10.465  13.923   0.003  -0.002  -0.000  -0.011   0.009   0.000
 13.923  18.522   0.003  -0.002  -0.000  -0.015   0.012   0.000
  0.003   0.003  -4.559   0.017   0.000   8.911  -0.026  -0.000
 -0.002  -0.002   0.017  -4.564  -0.000  -0.026   8.919   0.000
 -0.000  -0.000   0.000  -0.000  -4.545  -0.000   0.000   8.890
 -0.011  -0.015   8.911  -0.026  -0.000 -19.567   0.040   0.000
  0.009   0.012  -0.026   8.919   0.000   0.040 -19.579  -0.000
  0.000   0.000  -0.000   0.000   8.890   0.000  -0.000 -19.535
 total augmentation occupancy for first ion, spin component:           1
  8.622  -3.877   0.807  -0.873   0.000   0.149  -0.164   0.000
 -3.877   1.862  -0.505   0.534   0.000  -0.090   0.099   0.000
  0.807  -0.505   1.715  -0.545   0.000   0.150  -0.087   0.000
 -0.873   0.534  -0.545   1.823   0.000  -0.087   0.170   0.000
  0.000  -0.000   0.000   0.000   1.207   0.000   0.000   0.073
  0.149  -0.090   0.150  -0.087   0.000   0.016  -0.013   0.000
 -0.164   0.099  -0.087   0.170   0.000  -0.013   0.019   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      5.4851: real time      5.5213
    FORLOC:  cpu time      0.5243: real time      0.5289
    FORNL :  cpu time     33.1096: real time     33.4036
    STRESS:  cpu time    173.9279: real time    175.4173
    FORCOR:  cpu time      1.4468: real time      1.4536
    FORHAR:  cpu time      0.7986: real time      0.8026
    MIXING:  cpu time      0.1071: real time      0.1075
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.40187

 E6    (eV) :    -4.7894
 E8    (eV) :    -1.6125
 % E8        : 25.19
    FORVDW:  cpu time      1.1312: real time      1.1369

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   194.45842   194.45842   194.45842
  Ewald  544373.83775548893.71056************     0.00000 -4685.04211    -0.00000
  Hartree550077.00979551452.42153************     0.00000 -1294.71874    -0.00000
  E(xc)   -1253.06144 -1231.65240 -1226.49545    -0.00000   -23.11637    -0.00000
  Local  ************************************    -0.00000  5431.65233    -0.00000
  n-local  -444.36044  -520.96941  -540.61267     0.12455    85.44225    -0.34309
  augment    18.60938    17.98056    17.78302    -0.00000     0.82398    -0.00000
  Kinetic  5599.01131  5168.88686  5059.09846    -1.77727   482.40110     1.38485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.18200    -7.63614    -7.19877    -0.00000    -0.43862     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43467     2.58111     3.27419     0.00000    -2.99620     0.00000
  in kB      -0.29704     1.76388     2.23751     0.00000    -2.04754     0.00000
  external pressure =        1.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2344.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-81.679921808 91.497569270     0.000000000  0.000000000  0.010929252

  length of vectors
     4.018630062  6.376181981122.651599292     0.248841019  0.210234001  0.010929252


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.146E-15 0.905E+02 -.201E+04   -.179E-13 -.946E+02 0.202E+04   -.566E-18 0.323E+01 -.266E+01   -.929E-14 0.223E-02 -.286E-01
   0.415E-13 0.891E+02 -.177E+04   -.581E-14 -.933E+02 0.177E+04   0.209E-18 0.433E+01 -.480E+01   -.297E-13 -.246E-03 0.581E-01
   -.123E-14 0.891E+02 -.151E+04   -.155E-14 -.933E+02 0.152E+04   -.208E-18 0.435E+01 -.484E+01   0.981E-14 -.383E-03 0.675E-01
   -.330E-14 0.891E+02 0.755E+03   -.165E-13 -.933E+02 -.750E+03   -.120E-17 0.436E+01 -.484E+01   -.326E-14 -.384E-03 0.709E-01
   0.721E-15 0.891E+02 -.757E+03   -.419E-14 -.933E+02 0.762E+03   0.107E-17 0.436E+01 -.484E+01   -.125E-13 -.322E-03 0.753E-01
   -.124E-14 0.891E+02 0.503E+03   -.575E-14 -.933E+02 -.498E+03   0.123E-18 0.436E+01 -.484E+01   0.825E-14 -.222E-03 0.729E-01
   0.442E-13 0.891E+02 0.251E+03   -.661E-14 -.933E+02 -.246E+03   0.185E-18 0.436E+01 -.484E+01   -.108E-13 -.196E-03 0.728E-01
   0.357E-14 0.891E+02 0.251E+03   0.145E-14 -.933E+02 -.246E+03   -.702E-18 0.436E+01 -.484E+01   0.265E-14 -.196E-03 0.728E-01
   0.415E-13 0.891E+02 -.145E+01   -.435E-14 -.933E+02 0.644E+01   -.143E-17 0.436E+01 -.484E+01   -.179E-13 -.275E-03 0.713E-01
   0.512E-13 0.891E+02 0.755E+03   -.454E-14 -.933E+02 -.750E+03   0.928E-18 0.436E+01 -.484E+01   -.163E-13 -.384E-03 0.709E-01
   0.372E-13 0.891E+02 -.151E+04   -.143E-13 -.933E+02 0.152E+04   -.652E-18 0.435E+01 -.484E+01   -.288E-14 -.383E-03 0.675E-01
   0.358E-14 0.891E+02 -.145E+01   -.373E-14 -.933E+02 0.644E+01   -.153E-17 0.436E+01 -.484E+01   -.474E-14 -.275E-03 0.713E-01
   0.450E-13 0.891E+02 -.253E+03   -.638E-14 -.933E+02 0.258E+03   0.637E-18 0.436E+01 -.484E+01   -.272E-13 -.338E-03 0.715E-01
   -.927E-15 0.891E+02 -.101E+04   -.656E-14 -.933E+02 0.101E+04   -.829E-19 0.436E+01 -.484E+01   -.978E-14 -.267E-03 0.745E-01
   0.553E-13 0.891E+02 -.126E+04   -.317E-14 -.933E+02 0.127E+04   0.195E-18 0.436E+01 -.484E+01   -.197E-13 -.379E-03 0.713E-01
   0.101E-14 0.891E+02 -.253E+03   -.607E-14 -.933E+02 0.258E+03   -.155E-21 0.436E+01 -.484E+01   -.134E-13 -.338E-03 0.715E-01
   0.443E-13 0.891E+02 -.505E+03   -.120E-13 -.933E+02 0.510E+03   -.173E-17 0.436E+01 -.484E+01   -.217E-13 -.359E-03 0.735E-01
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 -----------------------------------------------------------------------------------------------
   0.192E-11 0.554E+03 -.607E+03   0.621E-15 -.146E-11 -.182E-11   0.115E-16 -.536E+03 0.618E+03   -.111E-11 -.443E-01 0.497E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -63.09841     70.68263        -0.000000     -1.066851      0.844211
      2.00932    -57.08255     67.51496         0.000000     -0.027575      0.075522
      0.00000    -57.44286     64.34730        -0.000000     -0.006022      0.060568
      0.00000    -31.99289     35.83832         0.000000     -0.005283      0.060163
      0.00000    -48.95954     54.84431         0.000000     -0.005180      0.059987
      0.00000    -34.82066     39.00599        -0.000000     -0.005219      0.060110
      2.00932    -34.46035     42.17365         0.000000     -0.005292      0.060173
      0.00000    -37.64844     42.17365         0.000000     -0.005292      0.060173
      2.00932    -37.28812     45.34131         0.000000     -0.005299      0.060147
      2.00932    -28.80479     35.83832        -0.000000     -0.005283      0.060163
      2.00932    -54.25477     64.34730         0.000000     -0.006022      0.060568
      0.00000    -40.47621     45.34131         0.000000     -0.005299      0.060147
      2.00932    -40.11590     48.50898        -0.000000     -0.005264      0.060126
      0.00000    -51.78731     58.01197         0.000000     -0.005319      0.060075
      2.00932    -51.42700     61.17964        -0.000000     -0.005407      0.060088
      0.00000    -43.30399     48.50898        -0.000000     -0.005264      0.060126
      2.00932    -42.94367     51.67664         0.000000     -0.005178      0.060016
      0.00000    -46.13176     51.67664         0.000000     -0.005178      0.060016
      2.00932    -45.77145     54.84431         0.000000     -0.005180      0.059987
      0.00000    -54.61509     61.17964        -0.000000     -0.005407      0.060088
      0.00000    -29.16511     32.67066        -0.000000     -0.005422      0.060248
      2.00932    -31.63257     39.00599        -0.000000     -0.005219      0.060110
      0.00000    -23.50956     26.33533         0.000000     -0.031339      0.078085
      2.00932    -17.49369     23.16766        -0.000000     -0.901145      1.020553
      2.00932    -59.91032     70.68263        -0.000000     -1.066851      0.844211
      2.00932    -25.97702     32.67066        -0.000000     -0.005422      0.060248
      0.00000    -26.33734     29.50299         0.000000     -0.005686      0.060761
      2.00932    -48.59922     58.01197        -0.000000     -0.005319      0.060075
      2.00932    -20.32147     26.33533         0.000000     -0.031339      0.078085
      2.00932    -23.14924     29.50299         0.000000     -0.005686      0.060761
      0.00000    -60.27064     67.51496         0.000000     -0.027575      0.075522
      0.00000    -20.68178     23.16766        -0.000000     -0.901145      1.020553
      2.00932    -21.04897     27.15027         0.000000     -0.080787     -0.211677
      0.00000    -21.40928     23.98261        -0.000000     -0.107202     -0.275475
      0.00000    -41.20371     46.15626         0.000000     -0.081530     -0.213649
      2.00932    -40.84339     49.32392         0.000000     -0.081553     -0.213614
      2.00932    -60.63782     71.49757        -0.000000      0.252703     -0.440453
      2.00932    -18.22119     23.98261        -0.000000     -0.107202     -0.275475
      0.00000    -44.03149     49.32392         0.000000     -0.081553     -0.213614
      2.00932    -43.67117     52.49158        -0.000000     -0.081631     -0.213456
      2.00932    -52.15450     61.99458         0.000000     -0.081454     -0.213783
      0.00000    -52.51481     58.82691        -0.000000     -0.081590     -0.213505
      0.00000    -63.82591     71.49757         0.000000      0.252703     -0.440453
      0.00000    -60.99814     68.32991        -0.000000     -0.068613     -0.216921
      2.00932    -38.01562     46.15626        -0.000000     -0.081530     -0.213649
      2.00932    -57.81005     68.32991         0.000000     -0.068613     -0.216921
      2.00932    -26.70452     33.48560         0.000000     -0.081437     -0.213722
      0.00000    -58.17036     65.16224         0.000000     -0.080913     -0.214490
      0.00000    -27.06483     30.31793         0.000000     -0.081513     -0.213580
      0.00000    -29.89261     33.48560        -0.000000     -0.081437     -0.213722
      2.00932    -29.53229     36.65326        -0.000000     -0.081476     -0.213609
      0.00000    -49.68704     55.65925         0.000000     -0.081669     -0.213366
      0.00000    -46.85926     52.49158        -0.000000     -0.081631     -0.213456
      0.00000    -32.72038     36.65326        -0.000000     -0.081476     -0.213609
      2.00932    -32.36007     39.82093         0.000000     -0.081553     -0.213491
      2.00932    -23.87674     30.31793         0.000000     -0.081513     -0.213580
      2.00932    -49.32672     58.82691         0.000000     -0.081590     -0.213505
      0.00000    -24.23706     27.15027         0.000000     -0.080787     -0.211677
      0.00000    -35.54816     39.82093         0.000000     -0.081553     -0.213491
      2.00932    -35.18784     42.98859        -0.000000     -0.081548     -0.213555
      2.00932    -54.98227     65.16224        -0.000000     -0.080913     -0.214490
      0.00000    -55.34259     61.99458         0.000000     -0.081454     -0.213783
      0.00000    -38.37593     42.98859         0.000000     -0.081548     -0.213555
      2.00932    -46.49895     55.65925        -0.000000     -0.081669     -0.213366
      0.00000    -56.67041     63.48200         0.000000      0.087248      0.152845
      2.00932    -50.65455     60.31434         0.000000      0.086930      0.153177
      2.00932    -53.48232     63.48200         0.000000      0.087248      0.152845
      0.00000    -59.49819     66.64967        -0.000000      0.097620      0.144657
      2.00932    -56.31010     66.64967         0.000000      0.097620      0.144657
      0.00000    -53.84264     60.31434        -0.000000      0.086930      0.153177
      2.00932    -47.82677     57.14667        -0.000000      0.086815      0.153153
      2.00932    -36.51567     44.47602        -0.000000      0.086807      0.153488
      2.00932    -44.99900     53.97901         0.000000      0.086645      0.153382
      0.00000    -19.90933     22.30237         0.000000      1.039563     -0.816233
      2.00932    -16.72124     22.30237        -0.000000      1.039563     -0.816233
      0.00000    -22.73711     25.47003         0.000000      0.102078      0.144849
      2.00932    -19.54902     25.47003        -0.000000      0.102078      0.144849
      0.00000    -25.56488     28.63770         0.000000      0.087324      0.153598
      2.00932    -22.37679     28.63770         0.000000      0.087324      0.153598
      0.00000    -28.39266     31.80536        -0.000000      0.086980      0.153727
      2.00932    -25.20457     31.80536         0.000000      0.086980      0.153727
      0.00000    -31.22043     34.97302         0.000000      0.086886      0.153870
      2.00932    -28.03234     34.97302         0.000000      0.086886      0.153870
      0.00000    -34.04821     38.14069        -0.000000      0.086782      0.153645
      2.00932    -30.86012     38.14069        -0.000000      0.086782      0.153645
      0.00000    -36.87598     41.30835         0.000000      0.086838      0.153416
      2.00932    -33.68789     41.30835         0.000000      0.086838      0.153416
      0.00000    -39.70376     44.47602        -0.000000      0.086807      0.153488
      0.00000    -62.32596     69.81733         0.000000      0.791475     -0.347314
      0.00000    -42.53154     47.64368        -0.000000      0.086649      0.153665
      2.00932    -39.34344     47.64368         0.000000      0.086649      0.153665
      0.00000    -45.35931     50.81135         0.000000      0.086607      0.153588
      2.00932    -42.17122     50.81135         0.000000      0.086607      0.153588
      0.00000    -48.18709     53.97901        -0.000000      0.086645      0.153382
      0.00000    -51.01486     57.14667        -0.000000      0.086815      0.153153
      2.00932    -59.13787     69.81733         0.000000      0.791475     -0.347314
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     18.095979     16.152503


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.56976120 eV

  energy  without entropy=     -642.56371991  energy(sigma->0) =     -642.56674055
 


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


    POTLOK:  cpu time      1.1281: real time      1.1393


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


 writing wavefunctions
     LOOP+:  cpu time   4212.8018: real time   4249.9778
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   626436. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     117360. kBytes
   fftplans  :      74210. kBytes
   grid      :     129095. kBytes
   one-center:         73. kBytes
   wavefun   :     275698. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4309.791
                            User time (sec):     4225.384
                          System time (sec):       84.407
                         Elapsed time (sec):     4348.119
  
                   Maximum memory used (kb):     1260688.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       823880
                          Major page faults:          128
                 Voluntary context switches:         1483
