 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  19:32:37
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  1.000  0.000  0.763-  43 1.09  89 1.16
   2  0.500  0.500  0.729-  46 1.09  69 1.16
   3  0.000  0.000  0.696-  48 1.09  65 1.16
   4  0.000  0.000  0.396-  54 1.09  82 1.16
   5  0.000  0.000  0.596-  52 1.09  94 1.16
   6  0.000  0.000  0.429-  59 1.09  84 1.16
   7  0.500  0.500  0.462-  60 1.09  87 1.16
   8  0.000  0.000  0.462-  63 1.09  86 1.16
   9  0.500  0.500  0.496-  45 1.09  72 1.16
  10  0.500  0.500  0.396-  51 1.09  83 1.16
  11  0.500  0.500  0.696-  61 1.09  67 1.16
  12  0.000  0.000  0.496-  35 1.09  88 1.16
  13  0.500  0.500  0.529-  36 1.09  91 1.16
  14  0.000  0.000  0.629-  42 1.09  95 1.16
  15  0.500  0.500  0.663-  41 1.09  66 1.16
  16  0.000  0.000  0.529-  39 1.09  90 1.16
  17  0.500  0.500  0.562-  40 1.09  93 1.16
  18  0.000  0.000  0.562-  53 1.09  92 1.16
  19  0.500  0.500  0.596-  64 1.09  73 1.16
  20  0.000  0.000  0.663-  62 1.09  70 1.16
  21  0.000  0.000  0.362-  50 1.09  80 1.16
  22  0.500  0.500  0.429-  55 1.09  85 1.16
  23  0.000  0.000  0.295-  58 1.09  76 1.16
  24  0.500  0.500  0.262-  38 1.09  75 1.16
  25  0.500  0.500  0.763-  37 1.09  96 1.16
  26  0.500  0.500  0.362-  47 1.09  81 1.16
  27  0.000  0.000  0.329-  49 1.09  78 1.16
  28  0.500  0.500  0.629-  57 1.09  71 1.16
  29  0.500  0.500  0.295-  33 1.09  77 1.16
  30  0.500  0.500  0.329-  56 1.09  79 1.16
  31  0.000  0.000  0.729-  44 1.09  68 1.16
  32  0.000  0.000  0.262-  34 1.09  74 1.16
  33  0.500  0.500  0.304-  29 1.09
  34  0.000  0.000  0.271-  32 1.09
  35  0.000  0.000  0.504-  12 1.09
  36  0.500  0.500  0.538-  13 1.09
  37  0.500  0.500  0.771-  25 1.09
  38  0.500  0.500  0.271-  24 1.09
  39  0.000  0.000  0.538-  16 1.09
  40  0.500  0.500  0.571-  17 1.09
  41  0.500  0.500  0.671-  15 1.09
  42  0.000  0.000  0.638-  14 1.09
  43  0.000  0.000  0.771-   1 1.09
  44  0.000  0.000  0.738-  31 1.09
  45  0.500  0.500  0.504-   9 1.09
  46  0.500  0.500  0.738-   2 1.09
  47  0.500  0.500  0.371-  26 1.09
  48  0.000  0.000  0.705-   3 1.09
  49  0.000  0.000  0.337-  27 1.09
  50  0.000  0.000  0.371-  21 1.09
  51  0.500  0.500  0.404-  10 1.09
  52  0.000  0.000  0.604-   5 1.09
  53  0.000  0.000  0.571-  18 1.09
  54  0.000  0.000  0.404-   4 1.09
  55  0.500  0.500  0.438-  22 1.09
  56  0.500  0.500  0.337-  30 1.09
  57  0.500  0.500  0.638-  28 1.09
  58  0.000  0.000  0.304-  23 1.09
  59  0.000  0.000  0.438-   6 1.09
  60  0.500  0.500  0.471-   7 1.09
  61  0.500  0.500  0.705-  11 1.09
  62  0.000  0.000  0.671-  20 1.09
  63  0.000  0.000  0.471-   8 1.09
  64  0.500  0.500  0.604-  19 1.09
  65  0.000  0.000  0.687-   3 1.16
  66  0.500  0.500  0.653-  15 1.16
  67  0.500  0.500  0.687-  11 1.16
  68  0.000  0.000  0.720-  31 1.16
  69  0.500  0.500  0.720-   2 1.16
  70  0.000  0.000  0.653-  20 1.16
  71  0.500  0.500  0.620-  28 1.16
  72  0.500  0.500  0.487-   9 1.16
  73  0.500  0.500  0.587-  19 1.16
  74  0.000  0.000  0.253-  32 1.16
  75  0.500  0.500  0.253-  24 1.16
  76  0.000  0.000  0.286-  23 1.16
  77  0.500  0.500  0.286-  29 1.16
  78  0.000  0.000  0.320-  27 1.16
  79  0.500  0.500  0.320-  30 1.16
  80  0.000  0.000  0.353-  21 1.16
  81  0.500  0.500  0.353-  26 1.16
  82  0.000  0.000  0.386-   4 1.16
  83  0.500  0.500  0.386-  10 1.16
  84  0.000  0.000  0.420-   6 1.16
  85  0.500  0.500  0.420-  22 1.16
  86  0.000  0.000  0.453-   8 1.16
  87  0.500  0.500  0.453-   7 1.16
  88  0.000  0.000  0.487-  12 1.16
  89  0.000  0.000  0.754-   1 1.16
  90  0.000  0.000  0.520-  16 1.16
  91  0.500  0.500  0.520-  13 1.16
  92  0.000  0.000  0.553-  18 1.16
  93  0.500  0.500  0.553-  17 1.16
  94  0.000  0.000  0.587-   5 1.16
  95  0.000  0.000  0.620-  14 1.16
  96  0.500  0.500  0.754-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    14.9594590080
 COS(beta)  =    -0.0130123879
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -1.1380402773,   0.0000000000, -87.4508148320)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    14.9594590080
 COS(beta)  =    -0.0130123879
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   1.1380402773,  -0.0000000000,  87.4508148320)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    14.9594590080
 COS(beta)  =    -0.0130123879
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   1.1380402773,  -0.0000000000,  87.4508148320)
 
   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 :    1215.9498

  direct lattice vectors                    reciprocal lattice vectors
    -2.923174542  2.378302264  0.000000000    -0.171046919  0.210234001  0.002225917
    -2.923174542 -2.378302264  0.000000000    -0.171046919 -0.210234001  0.002225917
     1.138040277 -0.000000000 87.450814832     0.000000000  0.000000000  0.011434999

  length of vectors
     3.768457384  3.768457384 87.458219456     0.271035677  0.271035677  0.011434999

  position of ions in fractional coordinates (direct lattice)
     0.203415220  0.203415220  0.762713451
     0.669401753  0.669401753  0.729337610
     0.135388286  0.135388286  0.695961768
     0.329267086  0.329267086  0.395579193
     0.533347886  0.533347886  0.595834243
     0.863280553  0.863280553  0.428955035
     0.397294019  0.397294019  0.462330876
     0.931307486  0.931307486  0.495706718
     0.465320953  0.465320953  0.529082560
     0.067361353  0.067361353  0.629210085
     0.601374820  0.601374820  0.662585926
     0.999334420  0.999334420  0.562458401
     0.795253619  0.795253619  0.362203351
     0.727226686  0.727226686  0.295451668
     0.193213219  0.193213219  0.262075826
     0.261240153  0.261240153  0.328827510
     0.864611714  0.864611714  0.304038232
     0.330598247  0.330598247  0.270662390
     0.068692514  0.068692514  0.504293282
     0.602705981  0.602705981  0.537669124
     0.340800247  0.340800247  0.771300015
     0.136719447  0.136719447  0.571044965
     0.738759847  0.738759847  0.671172490
     0.204746381  0.204746381  0.637796649
     0.806786781  0.806786781  0.737924174
     0.932638647  0.932638647  0.370789915
     0.272773314  0.272773314  0.704548332
     0.398625180  0.398625180  0.337414074
     0.466652114  0.466652114  0.404165757
     0.670732914  0.670732914  0.604420807
     0.000665580  0.000665580  0.437541599
     0.534679047  0.534679047  0.470917440
     0.989514092  0.989514092  0.686844631
     0.455500625  0.455500625  0.653468789
     0.523527559  0.523527559  0.720220472
     0.921487159  0.921487159  0.620092947
     0.785433292  0.785433292  0.486589581
     0.387473692  0.387473692  0.586717106
     0.047339025  0.047339025  0.252958689
     0.581352492  0.581352492  0.286334531
     0.115365958  0.115365958  0.319710372
     0.649379425  0.649379425  0.353086214
     0.183392892  0.183392892  0.386462056
     0.717406358  0.717406358  0.419837897
     0.251419825  0.251419825  0.453213739
     0.057541025  0.057541025  0.753596314
     0.319446759  0.319446759  0.519965422
     0.853460225  0.853460225  0.553341264

  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)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.011434999     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.011434999

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    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=  18414
   dimension x,y,z NGX =    60 NGY =   48 NGZ = 1250
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 2500
   support grid    NGXF=   120 NGYF=   96 NGZF= 2500
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.33 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 32.67 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 11.64311.21*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.33       170.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.832676  1.573530  9.433600  0.693350
  Thomas-Fermi vector in A             =   1.945772
 
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     2431.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -92.403545054  0.000000000 87.450814832     0.000000000  0.000000000  0.011434999

  length of vectors
     5.846349083  4.756604528127.224447939     0.248841019  0.210234001  0.011434999


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2431.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -92.403545054  0.000000000 87.450814832     0.000000000  0.000000000  0.011434999

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000 -0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   1.00000000  0.00000000  0.76271345
   0.50000000  0.50000000  0.72933761
   0.00000000  0.00000000  0.69596177
   0.00000000  0.00000000  0.39557919
   0.00000000  0.00000000  0.59583424
   0.00000000  0.00000000  0.42895503
   0.50000000  0.50000000  0.46233088
   0.00000000  0.00000000  0.46233088
   0.50000000  0.50000000  0.49570672
   0.50000000  0.50000000  0.39557919
   0.50000000  0.50000000  0.69596177
   0.00000000  0.00000000  0.49570672
   0.50000000  0.50000000  0.52908256
   0.00000000  0.00000000  0.62921008
   0.50000000  0.50000000  0.66258593
   0.00000000  0.00000000  0.52908256
   0.50000000  0.50000000  0.56245840
   0.00000000  0.00000000  0.56245840
   0.50000000  0.50000000  0.59583424
   0.00000000  0.00000000  0.66258593
   0.00000000  0.00000000  0.36220335
   0.50000000  0.50000000  0.42895503
   0.00000000  0.00000000  0.29545167
   0.50000000  0.50000000  0.26207583
   0.50000000  0.50000000  0.76271345
   0.50000000  0.50000000  0.36220335
   0.00000000  0.00000000  0.32882751
   0.50000000  0.50000000  0.62921008
   0.50000000  0.50000000  0.29545167
   0.50000000  0.50000000  0.32882751
   0.00000000  0.00000000  0.72933761
   0.00000000  0.00000000  0.26207583
   0.50000000  0.50000000  0.30403823
   0.00000000  0.00000000  0.27066239
   0.00000000  0.00000000  0.50429328
   0.50000000  0.50000000  0.53766912
   0.50000000  0.50000000  0.77130002
   0.50000000  0.50000000  0.27066239
   0.00000000  0.00000000  0.53766912
   0.50000000  0.50000000  0.57104497
   0.50000000  0.50000000  0.67117249
   0.00000000  0.00000000  0.63779665
   0.00000000  0.00000000  0.77130002
   0.00000000  0.00000000  0.73792417
   0.50000000  0.50000000  0.50429328
   0.50000000  0.50000000  0.73792417
   0.50000000  0.50000000  0.37078992
   0.00000000  0.00000000  0.70454833
   0.00000000  0.00000000  0.33741407
   0.00000000  0.00000000  0.37078992
   0.50000000  0.50000000  0.40416576
   0.00000000  0.00000000  0.60442081
   0.00000000  0.00000000  0.57104497
   0.00000000  0.00000000  0.40416576
   0.50000000  0.50000000  0.43754160
   0.50000000  0.50000000  0.33741407
   0.50000000  0.50000000  0.63779665
   0.00000000  0.00000000  0.30403823
   0.00000000  0.00000000  0.43754160
   0.50000000  0.50000000  0.47091744
   0.50000000  0.50000000  0.70454833
   0.00000000  0.00000000  0.67117249
   0.00000000  0.00000000  0.47091744
   0.50000000  0.50000000  0.60442081
   0.00000000  0.00000000  0.68684463
   0.50000000  0.50000000  0.65346879
   0.50000000  0.50000000  0.68684463
   0.00000000  0.00000000  0.72022047
   0.50000000  0.50000000  0.72022047
   0.00000000  0.00000000  0.65346879
   0.50000000  0.50000000  0.62009295
   0.50000000  0.50000000  0.48658958
   0.50000000  0.50000000  0.58671711
   0.00000000  0.00000000  0.25295869
   0.50000000  0.50000000  0.25295869
   0.00000000  0.00000000  0.28633453
   0.50000000  0.50000000  0.28633453
   0.00000000  0.00000000  0.31971037
   0.50000000  0.50000000  0.31971037
   0.00000000  0.00000000  0.35308621
   0.50000000  0.50000000  0.35308621
   0.00000000  0.00000000  0.38646206
   0.50000000  0.50000000  0.38646206
   0.00000000  0.00000000  0.41983790
   0.50000000  0.50000000  0.41983790
   0.00000000  0.00000000  0.45321374
   0.50000000  0.50000000  0.45321374
   0.00000000  0.00000000  0.48658958
   0.00000000  0.00000000  0.75359631
   0.00000000  0.00000000  0.51996542
   0.50000000  0.50000000  0.51996542
   0.00000000  0.00000000  0.55334126
   0.50000000  0.50000000  0.55334126
   0.00000000  0.00000000  0.58671711
   0.00000000  0.00000000  0.62009295
   0.50000000  0.50000000  0.75359631
 
 position of ions in cartesian coordinates  (Angst):
 -64.63107767  0.00000000 66.69991279
 -64.47020612  2.37830226 63.78116824
 -64.30933458  0.00000000 60.86242369
 -36.55291977  0.00000000 34.59372275
 -55.05719631  0.00000000 52.10619005
 -39.63696586  0.00000000 37.51246730
 -39.79783741  2.37830226 40.43121185
 -42.72101195  0.00000000 40.43121185
 -42.88188350  2.37830226 43.34995640
 -33.62974523  2.37830226 34.59372275
 -61.38616003  2.37830226 60.86242369
 -45.80505804  0.00000000 43.34995640
 -45.96592959  2.37830226 46.26870095
 -58.14124240  0.00000000 55.02493460
 -58.30211394  2.37830226 57.94367914
 -48.88910413  0.00000000 46.26870095
 -49.04997568  2.37830226 49.18744550
 -51.97315022  0.00000000 49.18744550
 -52.13402177  2.37830226 52.10619005
 -61.22528849  0.00000000 57.94367914
 -33.46887368  0.00000000 31.67497820
 -36.71379132  2.37830226 37.51246730
 -27.30078150  0.00000000 25.83748910
 -21.29356087  2.37830226 22.91874455
 -67.55425221  2.37830226 66.69991279
 -30.54569914  2.37830226 31.67497820
 -30.38482759  0.00000000 28.75623365
 -55.21806786  2.37830226 55.02493460
 -24.37760696  2.37830226 25.83748910
 -27.46165305  2.37830226 28.75623365
 -67.39338066  0.00000000 63.78116824
 -24.21673541  0.00000000 22.91874455
 -25.17103594  2.37830226 26.58839114
 -25.01016439  0.00000000 23.66964659
 -46.59848701  0.00000000 44.10085844
 -46.75935856  2.37830226 47.01960298
 -68.34768119  2.37830226 67.45081483
 -22.08698985  2.37830226 23.66964659
 -49.68253310  0.00000000 47.01960298
 -49.84340465  2.37830226 49.93834753
 -59.09554292  2.37830226 58.69458118
 -58.93467137  0.00000000 55.77583663
 -71.27085573  0.00000000 67.45081483
 -68.18680964  0.00000000 64.53207028
 -43.67531247  2.37830226 44.10085844
 -65.26363510  2.37830226 64.53207028
 -31.33912812  2.37830226 32.42588024
 -65.10276355  0.00000000 61.61332573
 -31.17825657  0.00000000 29.50713569
 -34.26230266  0.00000000 32.42588024
 -34.42317420  2.37830226 35.34462479
 -55.85062528  0.00000000 52.85709208
 -52.76657919  0.00000000 49.93834753
 -37.34634875  0.00000000 35.34462479
 -37.50722029  2.37830226 38.26336934
 -28.25508203  2.37830226 29.50713569
 -56.01149683  2.37830226 55.77583663
 -28.09421048  0.00000000 26.58839114
 -40.43039484  0.00000000 38.26336934
 -40.59126638  2.37830226 41.18211389
 -62.17958901  2.37830226 61.61332573
 -62.01871746  0.00000000 58.69458118
 -43.51444092  0.00000000 41.18211389
 -52.92745074  2.37830226 52.85709208
 -63.46687878  0.00000000 60.06512262
 -57.45965815  2.37830226 57.14637807
 -60.54370424  2.37830226 60.06512262
 -66.55092487  0.00000000 62.98386717
 -63.62775033  2.37830226 62.98386717
 -60.38283269  0.00000000 57.14637807
 -54.37561206  2.37830226 54.22763352
 -42.03942770  2.37830226 42.55265532
 -51.29156597  2.37830226 51.30888897
 -23.37427962  0.00000000 22.12144348
 -20.45110508  2.37830226 22.12144348
 -26.45832571  0.00000000 25.04018803
 -23.53515117  2.37830226 25.04018803
 -29.54237180  0.00000000 27.95893258
 -26.61919726  2.37830226 27.95893258
 -32.62641789  0.00000000 30.87767713
 -29.70324335  2.37830226 30.87767713
 -35.71046398  0.00000000 33.79642168
 -32.78728944  2.37830226 33.79642168
 -38.79451007  0.00000000 36.71516623
 -35.87133553  2.37830226 36.71516623
 -41.87855616  0.00000000 39.63391077
 -38.95538162  2.37830226 39.63391077
 -44.96260225  0.00000000 42.55265532
 -69.63497096  0.00000000 65.90261172
 -48.04664834  0.00000000 45.47139987
 -45.12347379  2.37830226 45.47139987
 -51.13069443  0.00000000 48.39014442
 -48.20751988  2.37830226 48.39014442
 -54.21474051  0.00000000 51.30888897
 -57.29878660  0.00000000 54.22763352
 -66.71179642  2.37830226 65.90261172
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  149391
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  149306
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  149070
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  149245
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  149139
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  149103
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  148918
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  148975
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  149066

 maximum and minimum number of plane-waves per node :     37449    37189

 maximum number of plane-waves:    149391
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  311
   IXMIN=  -14   IYMIN=  -12   IZMIN= -311


 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   687169. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     121890. kBytes
   fftplans  :      89950. kBytes
   grid      :     158965. kBytes
   one-center:         73. kBytes
   wavefun   :     286291. kBytes
 
     INWAV:  cpu time     13.7618: real time     13.8584
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =621
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 414207 points

 initial charge density was supplied:
 number of electron     320.0000006 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1448 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.132
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 1x22

    FEWALD:  cpu time      0.0043: real time      0.0044


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




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


    POTLOK:  cpu time      1.3690: real time      1.3767
    SETDIJ:  cpu time      0.0191: real time      0.0193
     EDDAV:  cpu time    189.5062: real time    191.0949
 BZINTS: Fermi energy:   -3.624258;  320.000000 electrons
         Band energy:-0.367057E+04;  BLOECHL correction:   -0.012501
       DOS:  cpu time      0.0243: real time      0.0244
    CHARGE:  cpu time      7.3511: real time      7.4082
    MIXING:  cpu time      0.0480: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time    198.3176: real time    199.9720

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) :-0.6361962E+03  (-0.9402058E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4328838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837732      0.000000     -0.792831 electrons x Angstroem
 Tr[quadrupol]     -2126.022532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075603 eV
 added-field ion interaction         30.379316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30523E-02    rms(broyden)= 0.30522E-02
  rms(prec ) = 0.33782E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.77268071
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.77308125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62206200
  PAW double counting   =     28863.42862601   -28930.01875834
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.57340134
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19624929 eV

  energy without entropy =     -636.19624929  energy(sigma->0) =     -636.19624929


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




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


    POTLOK:  cpu time      1.3664: real time      1.3762
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time    204.2029: real time    205.9216
 BZINTS: Fermi energy:   -3.631734;  320.000000 electrons
         Band energy:-0.367054E+04;  BLOECHL correction:   -0.010242
       DOS:  cpu time      0.0213: real time      0.0214
    CHARGE:  cpu time      7.3518: real time      7.4096
    MIXING:  cpu time      0.0484: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time    213.0006: real time    214.7873

 eigenvalue-minimisations  :  5032
 total energy-change (2. order) : 0.2593525E-02  (-0.1564037E-04)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4370079 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.835228      0.000000     -0.790461 electrons x Angstroem
 Tr[quadrupol]     -2126.013054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075152 eV
 added-field ion interaction         30.288516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23705E-01    rms(broyden)= 0.23705E-01
  rms(prec ) = 0.30682E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0865
  0.0865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.68233193
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.70956580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.61818972
  PAW double counting   =     28863.26022387   -28929.84997909
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.54047931
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19365576 eV

  energy without entropy =     -636.19365576  energy(sigma->0) =     -636.19365576


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




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


    POTLOK:  cpu time      1.3623: real time      1.3726
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time    185.9788: real time    187.5520
 BZINTS: Fermi energy:   -3.624210;  320.000000 electrons
         Band energy:-0.367055E+04;  BLOECHL correction:   -0.012685
       DOS:  cpu time      0.0221: real time      0.0222
    CHARGE:  cpu time      7.3357: real time      7.3833
    MIXING:  cpu time      0.0502: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time    194.7606: real time    196.3920

 eigenvalue-minimisations  :  4380
 total energy-change (2. order) :-0.2849633E-02  (-0.6648093E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4327828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837817      0.000000     -0.792911 electrons x Angstroem
 Tr[quadrupol]     -2126.026091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075618 eV
 added-field ion interaction         30.382391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31056E-02    rms(broyden)= 0.31051E-02
  rms(prec ) = 0.39531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4117
  0.7545  0.0688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.77574004
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.79857812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62162713
  PAW double counting   =     28863.47221025   -28930.06226594
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.55086167
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19650540 eV

  energy without entropy =     -636.19650540  energy(sigma->0) =     -636.19650540


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




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


    POTLOK:  cpu time      1.4007: real time      1.4078
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time    175.8501: real time    177.3027
 BZINTS: Fermi energy:   -3.624608;  320.000000 electrons
         Band energy:-0.367053E+04;  BLOECHL correction:   -0.012167
       DOS:  cpu time      0.0218: real time      0.0219
    CHARGE:  cpu time      7.3252: real time      7.3728
    MIXING:  cpu time      0.0515: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time    184.6589: real time    186.1665

 eigenvalue-minimisations  :  4108
 total energy-change (2. order) : 0.8471193E-03  (-0.1286670E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837426      0.000000     -0.792541 electrons x Angstroem
 Tr[quadrupol]     -2126.024248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075548 eV
 added-field ion interaction         30.368214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10857E-02    rms(broyden)= 0.10857E-02
  rms(prec ) = 0.13285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  0.0686  0.8913  0.8913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.76163438
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.80253710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62154319
  PAW double counting   =     28863.43338510   -28930.02342608
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.53188068
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19565828 eV

  energy without entropy =     -636.19565828  energy(sigma->0) =     -636.19565828


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




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


    POTLOK:  cpu time      1.3637: real time      1.3704
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time    151.8063: real time    153.0337
 BZINTS: Fermi energy:   -3.624721;  320.000000 electrons
         Band energy:-0.367051E+04;  BLOECHL correction:   -0.012277
       DOS:  cpu time      0.0221: real time      0.0222
    CHARGE:  cpu time      7.3987: real time      7.4526
    MIXING:  cpu time      0.0520: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time    160.6581: real time    161.9466

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1720299E-03  (-0.3099264E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837475      0.000000     -0.792587 electrons x Angstroem
 Tr[quadrupol]     -2126.025447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075556 eV
 added-field ion interaction         30.369972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33337E-03    rms(broyden)= 0.33336E-03
  rms(prec ) = 0.36613E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8235
  1.6182  0.0686  0.8529  0.7542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.76338287
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.82223749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62150434
  PAW double counting   =     28863.43386456   -28930.02392568
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.51404182
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19583031 eV

  energy without entropy =     -636.19583031  energy(sigma->0) =     -636.19583031


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




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


    POTLOK:  cpu time      1.3630: real time      1.3722
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    124.7234: real time    125.8038
 BZINTS: Fermi energy:   -3.624859;  320.000000 electrons
         Band energy:-0.367049E+04;  BLOECHL correction:   -0.012230
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time      7.3693: real time      7.4221
    MIXING:  cpu time      0.0530: real time      0.0533
    --------------------------------------------
      LOOP:  cpu time    133.5410: real time    134.6839

 eigenvalue-minimisations  :  2548
 total energy-change (2. order) : 0.8159335E-04  (-0.1062146E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4333064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837393      0.000000     -0.792509 electrons x Angstroem
 Tr[quadrupol]     -2126.025792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075542 eV
 added-field ion interaction         30.366998 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48709E-03    rms(broyden)= 0.48709E-03
  rms(prec ) = 0.63948E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9206
  0.0686  1.7956  1.2142  0.7624  0.7624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.76042411
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.84630200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62154756
  PAW double counting   =     28863.41095877   -28930.00104886
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.48695120
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19574871 eV

  energy without entropy =     -636.19574871  energy(sigma->0) =     -636.19574871


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




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


    POTLOK:  cpu time      1.3667: real time      1.3750
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time    125.3920: real time    126.4745
 BZINTS: Fermi energy:   -3.624924;  320.000000 electrons
         Band energy:-0.367046E+04;  BLOECHL correction:   -0.012252
       DOS:  cpu time      0.0212: real time      0.0213
    CHARGE:  cpu time      7.3824: real time      7.4311
    MIXING:  cpu time      0.0531: real time      0.0534
    --------------------------------------------
      LOOP:  cpu time    134.2274: real time    135.3672

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.3120067E-04  (-0.5437317E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332863 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837368      0.000000     -0.792486 electrons x Angstroem
 Tr[quadrupol]     -2126.026023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075537 eV
 added-field ion interaction         30.366089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31757E-03    rms(broyden)= 0.31757E-03
  rms(prec ) = 0.42992E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9750
  0.0686  1.5348  1.5348  0.9930  0.9930  0.7259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.75951937
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.86845447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62165749
  PAW double counting   =     28863.42969971   -28930.01977111
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.46405381
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19577992 eV

  energy without entropy =     -636.19577992  energy(sigma->0) =     -636.19577992


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




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


    POTLOK:  cpu time      1.3640: real time      1.3746
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    125.1370: real time    126.1531
 BZINTS: Fermi energy:   -3.624969;  320.000000 electrons
         Band energy:-0.367044E+04;  BLOECHL correction:   -0.012264
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time      7.3628: real time      7.4102
    MIXING:  cpu time      0.0548: real time      0.0551
    --------------------------------------------
      LOOP:  cpu time    133.9528: real time    135.0273

 eigenvalue-minimisations  :  2564
 total energy-change (2. order) :-0.1673763E-04  (-0.2279929E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837341      0.000000     -0.792460 electrons x Angstroem
 Tr[quadrupol]     -2126.025994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075532 eV
 added-field ion interaction         30.365111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22850E-03    rms(broyden)= 0.22850E-03
  rms(prec ) = 0.31772E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0978
  1.9235  1.9235  0.0686  1.2665  1.0040  0.7491  0.7491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.75854672
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.88747165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62172660
  PAW double counting   =     28863.41805063   -28930.00812911
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.44414276
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19579665 eV

  energy without entropy =     -636.19579665  energy(sigma->0) =     -636.19579665


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




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


    POTLOK:  cpu time      1.3658: real time      1.3729
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    123.5454: real time    124.5383
 BZINTS: Fermi energy:   -3.625051;  320.000000 electrons
         Band energy:-0.367041E+04;  BLOECHL correction:   -0.012264
       DOS:  cpu time      0.0221: real time      0.0222
    CHARGE:  cpu time      7.3460: real time      7.3952
    MIXING:  cpu time      0.0568: real time      0.0571
    --------------------------------------------
      LOOP:  cpu time    132.3496: real time    133.3992

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.3860165E-05  (-0.1744887E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837281      0.000000     -0.792404 electrons x Angstroem
 Tr[quadrupol]     -2126.025757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075522 eV
 added-field ion interaction         30.362966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22460E-03    rms(broyden)= 0.22460E-03
  rms(prec ) = 0.31356E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1851
  2.4018  2.2221  0.0686  1.2099  1.2099  0.7305  0.8191  0.8191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.75641226
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.91793586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62177882
  PAW double counting   =     28863.42376403   -28930.01382650
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.41160844
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19579279 eV

  energy without entropy =     -636.19579279  energy(sigma->0) =     -636.19579279


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




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


    POTLOK:  cpu time      1.3659: real time      1.3734
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    125.7092: real time    126.7500
 BZINTS: Fermi energy:   -3.625142;  320.000000 electrons
         Band energy:-0.367037E+04;  BLOECHL correction:   -0.012263
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time      7.4083: real time      7.4576
    MIXING:  cpu time      0.0559: real time      0.0562
    --------------------------------------------
      LOOP:  cpu time    134.5725: real time    135.6705

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.7607610E-05  (-0.2696437E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332659 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837204      0.000000     -0.792331 electrons x Angstroem
 Tr[quadrupol]     -2126.025196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075508 eV
 added-field ion interaction         30.360152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23487E-03    rms(broyden)= 0.23487E-03
  rms(prec ) = 0.32599E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2089
  2.7198  2.0760  0.0686  1.3976  1.3976  0.8895  0.8895  0.7206  0.7206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.75361226
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.95560839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62182070
  PAW double counting   =     28863.42087293   -28930.01093481
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.37117080
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19578518 eV

  energy without entropy =     -636.19578518  energy(sigma->0) =     -636.19578518


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




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


    POTLOK:  cpu time      1.3674: real time      1.3767
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time    127.2191: real time    128.2525
 BZINTS: Fermi energy:   -3.625211;  320.000000 electrons
         Band energy:-0.367033E+04;  BLOECHL correction:   -0.012262
       DOS:  cpu time      0.0226: real time      0.0229
    CHARGE:  cpu time      7.3721: real time      7.4184
    MIXING:  cpu time      0.0577: real time      0.0580
    --------------------------------------------
      LOOP:  cpu time    136.0516: real time    137.1413

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.6671584E-05  (-0.3215409E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837118      0.000000     -0.792249 electrons x Angstroem
 Tr[quadrupol]     -2126.024088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075492 eV
 added-field ion interaction         30.357028 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24089E-03    rms(broyden)= 0.24089E-03
  rms(prec ) = 0.33263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3301
  3.6344  2.2478  0.0686  1.3617  1.3617  1.1735  1.1735  0.7788  0.7788  0.7222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.75050410
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533109.99478707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62183098
  PAW double counting   =     28863.42339590   -28930.01345315
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.32889219
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19577851 eV

  energy without entropy =     -636.19577851  energy(sigma->0) =     -636.19577851


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




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


    POTLOK:  cpu time      1.3667: real time      1.3743
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    125.0672: real time    126.0811
 BZINTS: Fermi energy:   -3.625291;  320.000000 electrons
         Band energy:-0.367027E+04;  BLOECHL correction:   -0.012262
       DOS:  cpu time      0.0222: real time      0.0222
    CHARGE:  cpu time      7.3828: real time      7.4347
    MIXING:  cpu time      0.0597: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time    133.9081: real time    134.9818

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.7264185E-05  (-0.2677605E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836991      0.000000     -0.792129 electrons x Angstroem
 Tr[quadrupol]     -2126.022227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075469 eV
 added-field ion interaction         30.352441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24006E-03    rms(broyden)= 0.24006E-03
  rms(prec ) = 0.33033E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  5.7213  2.3885  0.0686  1.4926  1.4926  1.2608  1.2608  0.8107  0.8107  0.7285
  0.7285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.74593964
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.05193846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62186889
  PAW double counting   =     28863.41916668   -28930.00923183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.26719910
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19577125 eV

  energy without entropy =     -636.19577125  energy(sigma->0) =     -636.19577125


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




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


    POTLOK:  cpu time      1.3661: real time      1.3746
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    127.5588: real time    128.5900
 BZINTS: Fermi energy:   -3.625326;  320.000000 electrons
         Band energy:-0.367023E+04;  BLOECHL correction:   -0.012267
       DOS:  cpu time      0.0223: real time      0.0224
    CHARGE:  cpu time      7.3812: real time      7.4383
    MIXING:  cpu time      0.0614: real time      0.0617
    --------------------------------------------
      LOOP:  cpu time    136.4009: real time    137.4982

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.3061788E-05  (-0.4120786E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836914      0.000000     -0.792056 electrons x Angstroem
 Tr[quadrupol]     -2126.020823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075455 eV
 added-field ion interaction         30.349634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21194E-03    rms(broyden)= 0.21194E-03
  rms(prec ) = 0.29004E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4733
  5.9511  2.3103  1.6753  1.6753  0.0686  1.2607  1.2607  0.8380  0.8380  0.7433
  0.7433  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.74314640
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.08745846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62191038
  PAW double counting   =     28863.42121358   -28930.01127621
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.22893291
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19577431 eV

  energy without entropy =     -636.19577431  energy(sigma->0) =     -636.19577431


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




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


    POTLOK:  cpu time      1.3617: real time      1.3738
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    123.1358: real time    124.1331
 BZINTS: Fermi energy:   -3.625323;  320.000000 electrons
         Band energy:-0.367021E+04;  BLOECHL correction:   -0.012267
       DOS:  cpu time      0.0217: real time      0.0218
    CHARGE:  cpu time      7.3901: real time      7.4386
    MIXING:  cpu time      0.0618: real time      0.0624
    --------------------------------------------
      LOOP:  cpu time    131.9848: real time    133.0437

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.2377819E-05  (-0.1532522E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836872      0.000000     -0.792017 electrons x Angstroem
 Tr[quadrupol]     -2126.019762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075448 eV
 added-field ion interaction         30.348135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21224E-03    rms(broyden)= 0.21224E-03
  rms(prec ) = 0.29014E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4275
  6.1934  2.3328  1.6925  1.6925  0.0686  1.2870  1.2870  0.8444  0.8444  0.7399
  0.7399  0.4178  0.4178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.74165497
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.10389332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62196048
  PAW double counting   =     28863.42035051   -28930.01041604
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.21105144
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19577193 eV

  energy without entropy =     -636.19577193  energy(sigma->0) =     -636.19577193


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




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


    POTLOK:  cpu time      1.3671: real time      1.3751
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time    120.5976: real time    121.5946
 BZINTS: Fermi energy:   -3.625323;  320.000000 electrons
         Band energy:-0.367018E+04;  BLOECHL correction:   -0.012267
       DOS:  cpu time      0.0223: real time      0.0225
    CHARGE:  cpu time      7.3606: real time      7.4098
    MIXING:  cpu time      0.0636: real time      0.0639
    --------------------------------------------
      LOOP:  cpu time    129.4260: real time    130.4808

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.2452191E-05  (-0.7525301E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332656 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836802      0.000000     -0.791950 electrons x Angstroem
 Tr[quadrupol]     -2126.017953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075435 eV
 added-field ion interaction         30.345579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20332E-03    rms(broyden)= 0.20332E-03
  rms(prec ) = 0.27911E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6836
  8.7410  2.7426  0.0686  1.6942  1.6942  1.4880  1.4880  1.0335  1.0335  0.7921
  0.7921  0.7302  0.7302  0.5420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.73911148
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.13161915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62199780
  PAW double counting   =     28863.42466663   -28930.01472586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.18082328
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19576948 eV

  energy without entropy =     -636.19576948  energy(sigma->0) =     -636.19576948


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




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


    POTLOK:  cpu time      1.3643: real time      1.3719
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time    121.1036: real time    122.1201
 BZINTS: Fermi energy:   -3.625323;  320.000000 electrons
         Band energy:-0.367013E+04;  BLOECHL correction:   -0.012272
       DOS:  cpu time      0.0215: real time      0.0219
    CHARGE:  cpu time      7.3880: real time      7.4362
    MIXING:  cpu time      0.0668: real time      0.0671
    --------------------------------------------
      LOOP:  cpu time    129.9566: real time    131.0296

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1194956E-05  (-0.7107328E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836687      0.000000     -0.791841 electrons x Angstroem
 Tr[quadrupol]     -2126.014831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075414 eV
 added-field ion interaction         30.341406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16401E-03    rms(broyden)= 0.16401E-03
  rms(prec ) = 0.22965E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7438
 10.0007  2.9865  2.0519  1.6097  1.6097  0.0686  1.2522  1.2522  0.9001  0.9001
  0.7589  0.7589  0.7169  0.7169  0.5729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.73495958
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.17723787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62205413
  PAW double counting   =     28863.42456194   -28930.01462366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.13110772
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19577068 eV

  energy without entropy =     -636.19577068  energy(sigma->0) =     -636.19577068


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




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


    POTLOK:  cpu time      1.3687: real time      1.3773
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time    122.0733: real time    123.1044
 BZINTS: Fermi energy:   -3.625321;  320.000000 electrons
         Band energy:-0.367009E+04;  BLOECHL correction:   -0.012275
       DOS:  cpu time      0.0222: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time    123.4803: real time    124.5203

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.2399793E-06  (-0.7484199E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4332583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836582      0.000000     -0.791742 electrons x Angstroem
 Tr[quadrupol]     -2126.011588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075395 eV
 added-field ion interaction         30.337588 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       217.73116000
  Ewald energy   TEWEN  =    521278.26512106
  -Hartree energ DENC   =   -533110.21731083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62211286
  PAW double counting   =     28863.42359170   -28930.01365867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3670.08728889
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.19577092 eV

  energy without entropy =     -636.19577092  energy(sigma->0) =     -636.19577092


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




 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 -62.3136       2 -61.6250       3 -61.1727       4 -57.2058       5 -59.8507
       6 -57.6472       7 -58.0881       8 -58.0881       9 -58.5287      10 -57.2058
      11 -61.1727      12 -58.5287      13 -58.9692      14 -60.2912      15 -60.7317
      16 -58.9692      17 -59.4099      18 -59.4099      19 -59.8507      20 -60.7317
      21 -56.7639      22 -57.6472      23 -55.8841      24 -55.4527      25 -62.3136
      26 -56.7639      27 -56.3220      28 -60.2912      29 -55.8841      30 -56.3220
      31 -61.6250      32 -55.4527      33 -39.6624      34 -39.1282      35 -42.3108
      36 -42.7514      37 -46.4131      38 -39.1282      39 -42.7514      40 -43.1921
      41 -44.5138      42 -44.0733      43 -46.4131      44 -45.4267      45 -42.3108
      46 -45.4267      47 -40.5464      48 -44.9554      49 -40.1043      50 -40.5464
      51 -40.9882      52 -43.6328      53 -43.1921      54 -40.9882      55 -41.4295
      56 -40.1043      57 -44.0733      58 -39.6624      59 -41.4295      60 -41.8702
      61 -44.9554      62 -44.5138      63 -41.8702      64 -43.6328      65 -74.7596
      66 -74.3187      67 -74.7596      68 -75.2105      69 -75.2105      70 -74.3187
      71 -73.8782      72 -72.1156      73 -73.4376      74 -69.0545      75 -69.0545
      76 -69.4737      77 -69.4737      78 -69.9089      79 -69.9089      80 -70.3508
      81 -70.3508      82 -70.7927      83 -70.7927      84 -71.2341      85 -71.2341
      86 -71.6750      87 -71.6750      88 -72.1156      89 -75.8002      90 -72.5562
      91 -72.5562      92 -72.9969      93 -72.9969      94 -73.4376      95 -73.8782
      96 -75.8002
 
 
 
 E-fermi :  -3.6253     XC(G=0):  -4.1353     alpha+bet : -2.7308

 Fermi energy:        -3.6253214868

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0457      2.00000
      2     -24.9094      2.00000
      3     -24.4229      2.00000
      4     -24.2901      2.00000
      5     -23.9697      2.00000
      6     -23.8384      2.00000
      7     -23.5285      2.00000
      8     -23.3975      2.00000
      9     -23.0881      2.00000
     10     -22.9570      2.00000
     11     -22.6475      2.00000
     12     -22.5164      2.00000
     13     -22.2067      2.00000
     14     -22.0757      2.00000
     15     -21.7660      2.00000
     16     -21.6350      2.00000
     17     -21.3255      2.00000
     18     -21.1944      2.00000
     19     -20.8849      2.00000
     20     -20.7538      2.00000
     21     -20.4440      2.00000
     22     -20.3130      2.00000
     23     -20.0026      2.00000
     24     -19.8715      2.00000
     25     -19.5607      2.00000
     26     -19.4296      2.00000
     27     -19.1188      2.00000
     28     -18.9877      2.00000
     29     -18.6788      2.00000
     30     -18.5486      2.00000
     31     -18.2180      2.00000
     32     -18.1075      2.00000
     33     -16.6792      2.00000
     34     -16.6631      2.00000
     35     -15.9780      2.00000
     36     -15.9475      2.00000
     37     -15.4968      2.00000
     38     -15.4642      2.00000
     39     -15.0515      2.00000
     40     -15.0183      2.00000
     41     -14.6107      2.00000
     42     -14.5774      2.00000
     43     -14.1701      2.00000
     44     -14.1369      2.00000
     45     -13.7294      2.00000
     46     -13.6962      2.00000
     47     -13.2887      2.00000
     48     -13.2554      2.00000
     49     -12.8481      2.00000
     50     -12.8149      2.00000
     51     -12.4075      2.00000
     52     -12.3743      2.00000
     53     -11.9667      2.00000
     54     -11.9334      2.00000
     55     -11.6076      2.00000
     56     -11.5254      2.00000
     57     -11.4921      2.00000
     58     -11.4055      2.00000
     59     -11.3408      2.00000
     60     -11.1121      2.00000
     61     -11.0836      2.00000
     62     -11.0503      2.00000
     63     -10.9392      2.00000
     64     -10.7835      2.00000
     65     -10.7381      2.00000
     66     -10.6663      2.00000
     67     -10.6448      2.00000
     68     -10.6413      2.00000
     69     -10.6079      2.00000
     70     -10.4988      2.00000
     71     -10.4093      2.00000
     72     -10.3117      2.00000
     73     -10.1898      2.00000
     74     -10.1896      2.00000
     75     -10.1531      2.00000
     76     -10.0556      2.00000
     77     -10.0481      2.00000
     78      -9.9932      2.00000
     79      -9.9435      2.00000
     80      -9.8663      2.00000
     81      -9.7448      2.00000
     82      -9.6252      2.00000
     83      -9.6069      2.00000
     84      -9.5913      2.00000
     85      -9.5617      2.00000
     86      -9.5316      2.00000
     87      -9.5001      2.00000
     88      -9.4252      2.00000
     89      -9.3040      2.00000
     90      -9.1663      2.00000
     91      -9.1491      2.00000
     92      -9.0895      2.00000
     93      -9.0593      2.00000
     94      -8.9845      2.00000
     95      -8.8634      2.00000
     96      -8.7256      2.00000
     97      -8.7085      2.00000
     98      -8.6490      2.00000
     99      -8.6187      2.00000
    100      -8.5438      2.00000
    101      -8.4227      2.00000
    102      -8.2849      2.00000
    103      -8.2680      2.00000
    104      -8.2084      2.00000
    105      -8.1780      2.00000
    106      -8.1032      2.00000
    107      -7.9821      2.00000
    108      -7.8443      2.00000
    109      -7.8273      2.00000
    110      -7.7677      2.00000
    111      -7.7373      2.00000
    112      -7.6626      2.00000
    113      -7.5415      2.00000
    114      -7.4036      2.00000
    115      -7.3865      2.00000
    116      -7.3270      2.00000
    117      -7.2967      2.00000
    118      -7.2219      2.00000
    119      -7.1008      2.00000
    120      -6.9627      2.00000
    121      -6.9460      2.00000
    122      -6.8864      2.00000
    123      -6.8560      2.00000
    124      -6.7809      2.00000
    125      -6.6599      2.00000
    126      -6.5214      2.00000
    127      -6.5054      2.00000
    128      -6.4458      2.00000
    129      -6.4148      2.00000
    130      -6.3393      2.00000
    131      -6.2185      2.00000
    132      -6.0785      2.00000
    133      -6.0644      2.00000
    134      -6.0049      2.00000
    135      -5.9725      2.00000
    136      -5.8969      2.00000
    137      -5.7766      2.00000
    138      -5.6255      2.00000
    139      -5.6229      2.00000
    140      -5.5635      2.00000
    141      -5.5235      2.00000
    142      -5.4462      2.00000
    143      -5.3333      2.00000
    144      -5.1798      2.00000
    145      -5.1451      2.00000
    146      -5.1216      2.00000
    147      -5.0289      2.00000
    148      -4.9376      2.00000
    149      -4.8663      2.00000
    150      -4.7340      2.00000
    151      -4.6794      2.00000
    152      -4.6560      2.00000
    153      -4.2964      2.00000
    154      -4.2923      2.00000
    155      -4.2288      2.00000
    156      -4.2090      2.00000
    157      -4.0889      2.00000
    158      -3.8142      2.00000
    159      -3.7417      2.00000
    160      -3.6748      2.00300
    161      -3.6312      1.92528
    162      -3.4794      0.00000
    163      -3.1837      0.00000
    164      -3.0730      0.00000
    165      -2.7183      0.00000
    166      -2.6059      0.00000
    167      -2.5112      0.00000
    168      -2.4625      0.00000
    169      -2.1663      0.00000
    170      -2.1035      0.00000
    171      -2.0536      0.00000
    172      -1.8764      0.00000
    173      -1.8643      0.00000
    174      -1.7939      0.00000
    175      -1.7050      0.00000
    176      -1.6122      0.00000
    177      -1.3548      0.00000
    178      -1.2951      0.00000
    179      -1.2656      0.00000
    180      -1.2591      0.00000
    181      -1.1718      0.00000
    182      -1.1216      0.00000
    183      -0.8255      0.00000
    184      -0.8100      0.00000
    185      -0.7776      0.00000
    186      -0.7312      0.00000
    187      -0.7071      0.00000
    188      -0.3847      0.00000
    189      -0.3603      0.00000
    190      -0.3324      0.00000
    191      -0.2905      0.00000
    192      -0.0026      0.00000
    193       0.0560      0.00000
    194       0.0815      0.00000
    195       0.1087      0.00000
    196       0.1503      0.00000
    197       0.1785      0.00000
    198       0.4966      0.00000
    199       0.5222      0.00000
    200       0.5494      0.00000
    201       0.5908      0.00000
    202       0.7818      0.00000
    203       0.8464      0.00000
    204       0.9373      0.00000
    205       0.9628      0.00000
    206       0.9902      0.00000
    207       1.0314      0.00000
    208       1.0762      0.00000
    209       1.2259      0.00000
    210       1.3425      0.00000
    211       1.3784      0.00000
    212       1.4312      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0326      2.00000
      2     -24.9224      2.00000
      3     -24.4103      2.00000
      4     -24.3029      2.00000
      5     -23.9573      2.00000
      6     -23.8511      2.00000
      7     -23.5162      2.00000
      8     -23.4101      2.00000
      9     -23.0757      2.00000
     10     -22.9696      2.00000
     11     -22.6351      2.00000
     12     -22.5291      2.00000
     13     -22.1944      2.00000
     14     -22.0883      2.00000
     15     -21.7537      2.00000
     16     -21.6476      2.00000
     17     -21.3131      2.00000
     18     -21.2071      2.00000
     19     -20.8725      2.00000
     20     -20.7665      2.00000
     21     -20.4316      2.00000
     22     -20.3256      2.00000
     23     -19.9902      2.00000
     24     -19.8842      2.00000
     25     -19.5483      2.00000
     26     -19.4423      2.00000
     27     -19.1064      2.00000
     28     -19.0003      2.00000
     29     -18.6666      2.00000
     30     -18.5612      2.00000
     31     -18.2078      2.00000
     32     -18.1184      2.00000
     33     -16.6800      2.00000
     34     -16.6666      2.00000
     35     -15.9758      2.00000
     36     -15.9516      2.00000
     37     -15.4939      2.00000
     38     -15.4674      2.00000
     39     -15.0483      2.00000
     40     -15.0212      2.00000
     41     -14.6074      2.00000
     42     -14.5803      2.00000
     43     -14.1669      2.00000
     44     -14.1397      2.00000
     45     -13.7262      2.00000
     46     -13.6990      2.00000
     47     -13.2855      2.00000
     48     -13.2583      2.00000
     49     -12.8449      2.00000
     50     -12.8177      2.00000
     51     -12.4043      2.00000
     52     -12.3771      2.00000
     53     -11.9635      2.00000
     54     -11.9362      2.00000
     55     -11.6119      2.00000
     56     -11.5221      2.00000
     57     -11.4949      2.00000
     58     -11.4469      2.00000
     59     -11.2815      2.00000
     60     -11.0804      2.00000
     61     -11.0750      2.00000
     62     -11.0531      2.00000
     63     -10.9267      2.00000
     64     -10.8306      2.00000
     65     -10.7411      2.00000
     66     -10.7197      2.00000
     67     -10.6380      2.00000
     68     -10.6107      2.00000
     69     -10.6088      2.00000
     70     -10.4716      2.00000
     71     -10.3908      2.00000
     72     -10.3244      2.00000
     73     -10.1855      2.00000
     74     -10.1552      2.00000
     75     -10.1334      2.00000
     76     -10.1025      2.00000
     77     -10.0655      2.00000
     78     -10.0186      2.00000
     79      -9.9271      2.00000
     80      -9.8774      2.00000
     81      -9.6890      2.00000
     82      -9.6370      2.00000
     83      -9.6166      2.00000
     84      -9.6024      2.00000
     85      -9.5770      2.00000
     86      -9.5640      2.00000
     87      -9.4841      2.00000
     88      -9.4363      2.00000
     89      -9.2482      2.00000
     90      -9.1946      2.00000
     91      -9.1601      2.00000
     92      -9.1364      2.00000
     93      -9.0434      2.00000
     94      -8.9956      2.00000
     95      -8.8076      2.00000
     96      -8.7540      2.00000
     97      -8.7195      2.00000
     98      -8.6957      2.00000
     99      -8.6028      2.00000
    100      -8.5550      2.00000
    101      -8.3669      2.00000
    102      -8.3134      2.00000
    103      -8.2789      2.00000
    104      -8.2551      2.00000
    105      -8.1621      2.00000
    106      -8.1143      2.00000
    107      -7.9262      2.00000
    108      -7.8727      2.00000
    109      -7.8382      2.00000
    110      -7.8144      2.00000
    111      -7.7214      2.00000
    112      -7.6737      2.00000
    113      -7.4856      2.00000
    114      -7.4320      2.00000
    115      -7.3975      2.00000
    116      -7.3737      2.00000
    117      -7.2808      2.00000
    118      -7.2330      2.00000
    119      -7.0450      2.00000
    120      -6.9914      2.00000
    121      -6.9570      2.00000
    122      -6.9328      2.00000
    123      -6.8401      2.00000
    124      -6.7919      2.00000
    125      -6.6041      2.00000
    126      -6.5508      2.00000
    127      -6.5164      2.00000
    128      -6.4914      2.00000
    129      -6.3990      2.00000
    130      -6.3504      2.00000
    131      -6.1626      2.00000
    132      -6.1099      2.00000
    133      -6.0755      2.00000
    134      -6.0482      2.00000
    135      -5.9568      2.00000
    136      -5.9077      2.00000
    137      -5.7208      2.00000
    138      -5.6683      2.00000
    139      -5.6340      2.00000
    140      -5.5931      2.00000
    141      -5.5086      2.00000
    142      -5.4546      2.00000
    143      -5.2776      2.00000
    144      -5.2254      2.00000
    145      -5.1921      2.00000
    146      -5.1112      2.00000
    147      -5.0117      2.00000
    148      -4.9417      2.00000
    149      -4.8121      2.00000
    150      -4.7789      2.00000
    151      -4.7499      2.00000
    152      -4.6285      2.00000
    153      -4.3383      2.00000
    154      -4.2976      2.00000
    155      -4.2590      2.00000
    156      -4.1593      2.00000
    157      -4.0835      2.00000
    158      -3.7418      2.00000
    159      -3.6959      2.00000
    160      -3.6928      2.00509
    161      -3.6801      1.58938
    162      -3.3875      0.00000
    163      -3.1050      0.00000
    164      -2.8997      0.00000
    165      -2.7333      0.00000
    166      -2.4662      0.00000
    167      -2.4220      0.00000
    168      -2.3889      0.00000
    169      -2.0593      0.00000
    170      -1.9586      0.00000
    171      -1.9355      0.00000
    172      -1.9085      0.00000
    173      -1.7546      0.00000
    174      -1.7127      0.00000
    175      -1.6093      0.00000
    176      -1.5163      0.00000
    177      -1.3875      0.00000
    178      -1.3430      0.00000
    179      -1.2140      0.00000
    180      -1.2100      0.00000
    181      -1.1687      0.00000
    182      -1.0758      0.00000
    183      -0.8667      0.00000
    184      -0.7676      0.00000
    185      -0.7281      0.00000
    186      -0.6352      0.00000
    187      -0.6114      0.00000
    188      -0.4198      0.00000
    189      -0.3258      0.00000
    190      -0.2874      0.00000
    191      -0.1945      0.00000
    192      -0.0216      0.00000
    193       0.0215      0.00000
    194       0.1150      0.00000
    195       0.1532      0.00000
    196       0.1757      0.00000
    197       0.2462      0.00000
    198       0.3573      0.00000
    199       0.4622      0.00000
    200       0.5558      0.00000
    201       0.5939      0.00000
    202       0.6868      0.00000
    203       0.7167      0.00000
    204       0.7738      0.00000
    205       0.9028      0.00000
    206       0.9502      0.00000
    207       0.9965      0.00000
    208       1.0241      0.00000
    209       1.0345      0.00000
    210       1.1274      0.00000
    211       1.1805      0.00000
    212       1.3832      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -24.9985      2.00000
      2     -24.9564      2.00000
      3     -24.3772      2.00000
      4     -24.3362      2.00000
      5     -23.9247      2.00000
      6     -23.8841      2.00000
      7     -23.4836      2.00000
      8     -23.4431      2.00000
      9     -23.0431      2.00000
     10     -23.0026      2.00000
     11     -22.6026      2.00000
     12     -22.5621      2.00000
     13     -22.1618      2.00000
     14     -22.1213      2.00000
     15     -21.7211      2.00000
     16     -21.6806      2.00000
     17     -21.2806      2.00000
     18     -21.2401      2.00000
     19     -20.8400      2.00000
     20     -20.7995      2.00000
     21     -20.3991      2.00000
     22     -20.3586      2.00000
     23     -19.9577      2.00000
     24     -19.9172      2.00000
     25     -19.5158      2.00000
     26     -19.4753      2.00000
     27     -19.0738      2.00000
     28     -19.0333      2.00000
     29     -18.6343      2.00000
     30     -18.5940      2.00000
     31     -18.1807      2.00000
     32     -18.1466      2.00000
     33     -16.6795      2.00000
     34     -16.6741      2.00000
     35     -15.9697      2.00000
     36     -15.9608      2.00000
     37     -15.4860      2.00000
     38     -15.4758      2.00000
     39     -15.0397      2.00000
     40     -15.0292      2.00000
     41     -14.5988      2.00000
     42     -14.5882      2.00000
     43     -14.1582      2.00000
     44     -14.1476      2.00000
     45     -13.7175      2.00000
     46     -13.7070      2.00000
     47     -13.2768      2.00000
     48     -13.2663      2.00000
     49     -12.8362      2.00000
     50     -12.8257      2.00000
     51     -12.3957      2.00000
     52     -12.3851      2.00000
     53     -11.9548      2.00000
     54     -11.9442      2.00000
     55     -11.5983      2.00000
     56     -11.5343      2.00000
     57     -11.5135      2.00000
     58     -11.5029      2.00000
     59     -11.1200      2.00000
     60     -11.0717      2.00000
     61     -11.0611      2.00000
     62     -10.9794      2.00000
     63     -10.9062      2.00000
     64     -10.8983      2.00000
     65     -10.8909      2.00000
     66     -10.8063      2.00000
     67     -10.6293      2.00000
     68     -10.6186      2.00000
     69     -10.4524      2.00000
     70     -10.4140      2.00000
     71     -10.3625      2.00000
     72     -10.3226      2.00000
     73     -10.2456      2.00000
     74     -10.2096      2.00000
     75     -10.1745      2.00000
     76     -10.1626      2.00000
     77      -9.9806      2.00000
     78      -9.9598      2.00000
     79      -9.9100      2.00000
     80      -9.8611      2.00000
     81      -9.7785      2.00000
     82      -9.7467      2.00000
     83      -9.5958      2.00000
     84      -9.5749      2.00000
     85      -9.5368      2.00000
     86      -9.5178      2.00000
     87      -9.4684      2.00000
     88      -9.4188      2.00000
     89      -9.3356      2.00000
     90      -9.3042      2.00000
     91      -9.0961      2.00000
     92      -9.0771      2.00000
     93      -9.0277      2.00000
     94      -8.9782      2.00000
     95      -8.8950      2.00000
     96      -8.8636      2.00000
     97      -8.6555      2.00000
     98      -8.6365      2.00000
     99      -8.5871      2.00000
    100      -8.5376      2.00000
    101      -8.4544      2.00000
    102      -8.4230      2.00000
    103      -8.2148      2.00000
    104      -8.1958      2.00000
    105      -8.1464      2.00000
    106      -8.0969      2.00000
    107      -8.0137      2.00000
    108      -7.9823      2.00000
    109      -7.7741      2.00000
    110      -7.7552      2.00000
    111      -7.7058      2.00000
    112      -7.6562      2.00000
    113      -7.5730      2.00000
    114      -7.5416      2.00000
    115      -7.3336      2.00000
    116      -7.3145      2.00000
    117      -7.2651      2.00000
    118      -7.2156      2.00000
    119      -7.1324      2.00000
    120      -7.1011      2.00000
    121      -6.8930      2.00000
    122      -6.8734      2.00000
    123      -6.8240      2.00000
    124      -6.7750      2.00000
    125      -6.6918      2.00000
    126      -6.6604      2.00000
    127      -6.4520      2.00000
    128      -6.4319      2.00000
    129      -6.3825      2.00000
    130      -6.3340      2.00000
    131      -6.2509      2.00000
    132      -6.2195      2.00000
    133      -6.0106      2.00000
    134      -5.9880      2.00000
    135      -5.9390      2.00000
    136      -5.8922      2.00000
    137      -5.8095      2.00000
    138      -5.7779      2.00000
    139      -5.5687      2.00000
    140      -5.5281      2.00000
    141      -5.4811      2.00000
    142      -5.4480      2.00000
    143      -5.3676      2.00000
    144      -5.3350      2.00000
    145      -5.1259      2.00000
    146      -5.0268      2.00000
    147      -4.9680      2.00000
    148      -4.9596      2.00000
    149      -4.9251      2.00000
    150      -4.8837      2.00000
    151      -4.6644      2.00000
    152      -4.5510      2.00000
    153      -4.4687      2.00000
    154      -4.4411      2.00000
    155      -4.1790      2.00000
    156      -4.1041      2.00000
    157      -4.0243      2.00000
    158      -3.8467      2.00000
    159      -3.7411      2.00000
    160      -3.7295      2.00357
    161      -3.3811     -0.13888
    162      -3.2449      0.00000
    163      -2.9370      0.00000
    164      -2.7980      0.00000
    165      -2.4516      0.00000
    166      -2.2907      0.00000
    167      -2.2591      0.00000
    168      -2.2162      0.00000
    169      -2.0201      0.00000
    170      -1.8968      0.00000
    171      -1.8471      0.00000
    172      -1.7309      0.00000
    173      -1.6925      0.00000
    174      -1.4943      0.00000
    175      -1.4350      0.00000
    176      -1.4042      0.00000
    177      -1.2845      0.00000
    178      -1.2812      0.00000
    179      -1.2500      0.00000
    180      -1.0360      0.00000
    181      -0.9643      0.00000
    182      -0.8435      0.00000
    183      -0.8120      0.00000
    184      -0.8084      0.00000
    185      -0.7214      0.00000
    186      -0.5932      0.00000
    187      -0.5236      0.00000
    188      -0.4927      0.00000
    189      -0.4029      0.00000
    190      -0.3676      0.00000
    191      -0.2936      0.00000
    192      -0.1525      0.00000
    193      -0.0829      0.00000
    194      -0.0774      0.00000
    195       0.0378      0.00000
    196       0.0729      0.00000
    197       0.2882      0.00000
    198       0.2937      0.00000
    199       0.3578      0.00000
    200       0.4293      0.00000
    201       0.4785      0.00000
    202       0.5136      0.00000
    203       0.6116      0.00000
    204       0.7257      0.00000
    205       0.7288      0.00000
    206       0.7984      0.00000
    207       0.9191      0.00000
    208       0.9543      0.00000
    209       1.0354      0.00000
    210       1.0805      0.00000
    211       1.2389      0.00000
    212       1.2646      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0306      2.00000
      2     -24.9203      2.00000
      3     -24.4085      2.00000
      4     -24.3010      2.00000
      5     -23.9556      2.00000
      6     -23.8494      2.00000
      7     -23.5146      2.00000
      8     -23.4084      2.00000
      9     -23.0741      2.00000
     10     -22.9680      2.00000
     11     -22.6335      2.00000
     12     -22.5274      2.00000
     13     -22.1928      2.00000
     14     -22.0867      2.00000
     15     -21.7521      2.00000
     16     -21.6459      2.00000
     17     -21.3115      2.00000
     18     -21.2054      2.00000
     19     -20.8709      2.00000
     20     -20.7648      2.00000
     21     -20.4300      2.00000
     22     -20.3239      2.00000
     23     -19.9886      2.00000
     24     -19.8825      2.00000
     25     -19.5467      2.00000
     26     -19.4406      2.00000
     27     -19.1048      2.00000
     28     -18.9987      2.00000
     29     -18.6650      2.00000
     30     -18.5596      2.00000
     31     -18.2071      2.00000
     32     -18.1176      2.00000
     33     -16.6712      2.00000
     34     -16.6586      2.00000
     35     -15.9720      2.00000
     36     -15.9463      2.00000
     37     -15.4915      2.00000
     38     -15.4644      2.00000
     39     -15.0464      2.00000
     40     -15.0189      2.00000
     41     -14.6056      2.00000
     42     -14.5780      2.00000
     43     -14.1650      2.00000
     44     -14.1374      2.00000
     45     -13.7243      2.00000
     46     -13.6967      2.00000
     47     -13.2836      2.00000
     48     -13.2560      2.00000
     49     -12.8430      2.00000
     50     -12.8154      2.00000
     51     -12.4024      2.00000
     52     -12.3748      2.00000
     53     -11.9616      2.00000
     54     -11.9340      2.00000
     55     -11.6581      2.00000
     56     -11.5203      2.00000
     57     -11.4927      2.00000
     58     -11.4581      2.00000
     59     -11.2610      2.00000
     60     -11.1281      2.00000
     61     -11.0785      2.00000
     62     -11.0509      2.00000
     63     -10.9360      2.00000
     64     -10.8489      2.00000
     65     -10.8175      2.00000
     66     -10.6869      2.00000
     67     -10.6363      2.00000
     68     -10.6172      2.00000
     69     -10.6085      2.00000
     70     -10.5050      2.00000
     71     -10.3885      2.00000
     72     -10.3445      2.00000
     73     -10.1851      2.00000
     74     -10.1548      2.00000
     75     -10.1499      2.00000
     76     -10.1327      2.00000
     77     -10.0609      2.00000
     78     -10.0345      2.00000
     79      -9.9291      2.00000
     80      -9.8913      2.00000
     81      -9.7060      2.00000
     82      -9.6628      2.00000
     83      -9.6199      2.00000
     84      -9.6000      2.00000
     85      -9.5902      2.00000
     86      -9.5681      2.00000
     87      -9.4869      2.00000
     88      -9.4487      2.00000
     89      -9.2653      2.00000
     90      -9.2197      2.00000
     91      -9.1578      2.00000
     92      -9.1493      2.00000
     93      -9.0463      2.00000
     94      -9.0079      2.00000
     95      -8.8247      2.00000
     96      -8.7791      2.00000
     97      -8.7172      2.00000
     98      -8.7087      2.00000
     99      -8.6056      2.00000
    100      -8.5673      2.00000
    101      -8.3840      2.00000
    102      -8.3385      2.00000
    103      -8.2766      2.00000
    104      -8.2680      2.00000
    105      -8.1650      2.00000
    106      -8.1266      2.00000
    107      -7.9433      2.00000
    108      -7.8978      2.00000
    109      -7.8359      2.00000
    110      -7.8274      2.00000
    111      -7.7243      2.00000
    112      -7.6860      2.00000
    113      -7.5027      2.00000
    114      -7.4571      2.00000
    115      -7.3952      2.00000
    116      -7.3867      2.00000
    117      -7.2836      2.00000
    118      -7.2453      2.00000
    119      -7.0620      2.00000
    120      -7.0165      2.00000
    121      -6.9546      2.00000
    122      -6.9459      2.00000
    123      -6.8428      2.00000
    124      -6.8043      2.00000
    125      -6.6210      2.00000
    126      -6.5759      2.00000
    127      -6.5139      2.00000
    128      -6.5048      2.00000
    129      -6.4014      2.00000
    130      -6.3629      2.00000
    131      -6.1794      2.00000
    132      -6.1350      2.00000
    133      -6.0728      2.00000
    134      -6.0623      2.00000
    135      -5.9578      2.00000
    136      -5.9204      2.00000
    137      -5.7362      2.00000
    138      -5.6936      2.00000
    139      -5.6305      2.00000
    140      -5.6132      2.00000
    141      -5.5009      2.00000
    142      -5.4688      2.00000
    143      -5.2888      2.00000
    144      -5.2517      2.00000
    145      -5.1837      2.00000
    146      -5.1504      2.00000
    147      -4.9814      2.00000
    148      -4.9617      2.00000
    149      -4.8174      2.00000
    150      -4.8091      2.00000
    151      -4.7291      2.00000
    152      -4.6632      2.00000
    153      -4.3554      2.00000
    154      -4.3156      2.00000
    155      -4.2546      2.00000
    156      -4.1410      2.00000
    157      -4.0789      2.00000
    158      -3.7453      2.00000
    159      -3.7415      2.00000
    160      -3.6860      2.00756
    161      -3.6444      1.36743
    162      -3.3552      0.00000
    163      -3.2075      0.00000
    164      -2.9024      0.00000
    165      -2.8487      0.00000
    166      -2.5236      0.00000
    167      -2.4184      0.00000
    168      -2.3408      0.00000
    169      -2.1131      0.00000
    170      -2.0382      0.00000
    171      -1.9567      0.00000
    172      -1.8434      0.00000
    173      -1.7058      0.00000
    174      -1.6731      0.00000
    175      -1.5995      0.00000
    176      -1.5068      0.00000
    177      -1.4542      0.00000
    178      -1.2300      0.00000
    179      -1.1951      0.00000
    180      -1.1245      0.00000
    181      -1.0922      0.00000
    182      -1.0670      0.00000
    183      -0.9704      0.00000
    184      -0.7892      0.00000
    185      -0.7318      0.00000
    186      -0.6274      0.00000
    187      -0.5217      0.00000
    188      -0.4467      0.00000
    189      -0.3485      0.00000
    190      -0.2882      0.00000
    191      -0.1867      0.00000
    192      -0.0800      0.00000
    193       0.0921      0.00000
    194       0.1386      0.00000
    195       0.1527      0.00000
    196       0.2541      0.00000
    197       0.3550      0.00000
    198       0.3608      0.00000
    199       0.5328      0.00000
    200       0.5933      0.00000
    201       0.6946      0.00000
    202       0.7429      0.00000
    203       0.8016      0.00000
    204       0.9321      0.00000
    205       0.9735      0.00000
    206       1.0341      0.00000
    207       1.1353      0.00000
    208       1.1669      0.00000
    209       1.2422      0.00000
    210       1.3093      0.00000
    211       1.4144      0.00000
    212       1.4750      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0199      2.00000
      2     -24.9307      2.00000
      3     -24.3982      2.00000
      4     -24.3112      2.00000
      5     -23.9455      2.00000
      6     -23.8596      2.00000
      7     -23.5044      2.00000
      8     -23.4186      2.00000
      9     -23.0640      2.00000
     10     -22.9781      2.00000
     11     -22.6234      2.00000
     12     -22.5375      2.00000
     13     -22.1826      2.00000
     14     -22.0968      2.00000
     15     -21.7419      2.00000
     16     -21.6561      2.00000
     17     -21.3014      2.00000
     18     -21.2155      2.00000
     19     -20.8608      2.00000
     20     -20.7750      2.00000
     21     -20.4199      2.00000
     22     -20.3341      2.00000
     23     -19.9785      2.00000
     24     -19.8926      2.00000
     25     -19.5366      2.00000
     26     -19.4507      2.00000
     27     -19.0947      2.00000
     28     -19.0088      2.00000
     29     -18.6550      2.00000
     30     -18.5697      2.00000
     31     -18.1988      2.00000
     32     -18.1264      2.00000
     33     -16.6747      2.00000
     34     -16.6640      2.00000
     35     -15.9715      2.00000
     36     -15.9514      2.00000
     37     -15.4897      2.00000
     38     -15.4677      2.00000
     39     -15.0441      2.00000
     40     -15.0216      2.00000
     41     -14.6033      2.00000
     42     -14.5807      2.00000
     43     -14.1627      2.00000
     44     -14.1401      2.00000
     45     -13.7220      2.00000
     46     -13.6994      2.00000
     47     -13.2813      2.00000
     48     -13.2587      2.00000
     49     -12.8407      2.00000
     50     -12.8181      2.00000
     51     -12.4001      2.00000
     52     -12.3776      2.00000
     53     -11.9593      2.00000
     54     -11.9367      2.00000
     55     -11.6223      2.00000
     56     -11.5180      2.00000
     57     -11.4954      2.00000
     58     -11.4872      2.00000
     59     -11.3336      2.00000
     60     -11.0762      2.00000
     61     -11.0536      2.00000
     62     -11.0251      2.00000
     63     -10.9784      2.00000
     64     -10.8934      2.00000
     65     -10.8078      2.00000
     66     -10.6553      2.00000
     67     -10.6474      2.00000
     68     -10.6339      2.00000
     69     -10.6112      2.00000
     70     -10.4618      2.00000
     71     -10.3677      2.00000
     72     -10.3230      2.00000
     73     -10.2687      2.00000
     74     -10.1812      2.00000
     75     -10.1597      2.00000
     76     -10.1561      2.00000
     77     -10.0019      2.00000
     78      -9.9997      2.00000
     79      -9.9063      2.00000
     80      -9.8660      2.00000
     81      -9.8028      2.00000
     82      -9.7121      2.00000
     83      -9.6108      2.00000
     84      -9.5676      2.00000
     85      -9.5589      2.00000
     86      -9.5398      2.00000
     87      -9.4626      2.00000
     88      -9.4242      2.00000
     89      -9.3593      2.00000
     90      -9.2710      2.00000
     91      -9.1182      2.00000
     92      -9.0979      2.00000
     93      -9.0218      2.00000
     94      -8.9836      2.00000
     95      -8.9187      2.00000
     96      -8.8303      2.00000
     97      -8.6775      2.00000
     98      -8.6574      2.00000
     99      -8.5812      2.00000
    100      -8.5430      2.00000
    101      -8.4781      2.00000
    102      -8.3897      2.00000
    103      -8.2369      2.00000
    104      -8.2168      2.00000
    105      -8.1405      2.00000
    106      -8.1023      2.00000
    107      -8.0373      2.00000
    108      -7.9490      2.00000
    109      -7.7962      2.00000
    110      -7.7761      2.00000
    111      -7.6999      2.00000
    112      -7.6616      2.00000
    113      -7.5967      2.00000
    114      -7.5084      2.00000
    115      -7.3555      2.00000
    116      -7.3354      2.00000
    117      -7.2592      2.00000
    118      -7.2210      2.00000
    119      -7.1561      2.00000
    120      -7.0677      2.00000
    121      -6.9146      2.00000
    122      -6.8948      2.00000
    123      -6.8182      2.00000
    124      -6.7804      2.00000
    125      -6.7154      2.00000
    126      -6.6267      2.00000
    127      -6.4732      2.00000
    128      -6.4541      2.00000
    129      -6.3769      2.00000
    130      -6.3393      2.00000
    131      -6.2744      2.00000
    132      -6.1851      2.00000
    133      -6.0299      2.00000
    134      -6.0130      2.00000
    135      -5.9344      2.00000
    136      -5.8972      2.00000
    137      -5.8326      2.00000
    138      -5.7420      2.00000
    139      -5.5737      2.00000
    140      -5.5706      2.00000
    141      -5.4834      2.00000
    142      -5.4506      2.00000
    143      -5.3876      2.00000
    144      -5.2934      2.00000
    145      -5.1253      2.00000
    146      -5.0766      2.00000
    147      -4.9963      2.00000
    148      -4.9744      2.00000
    149      -4.9150      2.00000
    150      -4.8059      2.00000
    151      -4.6783      2.00000
    152      -4.5748      2.00000
    153      -4.5038      2.00000
    154      -4.2830      2.00000
    155      -4.2430      2.00000
    156      -4.0973      2.00000
    157      -4.0560      2.00000
    158      -3.8058      2.00000
    159      -3.7386      2.00000
    160      -3.6248      1.80272
    161      -3.6199      0.51301
    162      -3.2879      0.00000
    163      -3.1671      0.00000
    164      -2.9495      0.00000
    165      -2.7276      0.00000
    166      -2.4841      0.00000
    167      -2.3113      0.00000
    168      -2.2973      0.00000
    169      -2.0850      0.00000
    170      -2.0655      0.00000
    171      -1.8517      0.00000
    172      -1.7413      0.00000
    173      -1.6730      0.00000
    174      -1.6445      0.00000
    175      -1.4640      0.00000
    176      -1.4462      0.00000
    177      -1.4036      0.00000
    178      -1.2789      0.00000
    179      -1.2391      0.00000
    180      -1.2024      0.00000
    181      -0.9640      0.00000
    182      -0.9559      0.00000
    183      -0.9486      0.00000
    184      -0.8185      0.00000
    185      -0.7614      0.00000
    186      -0.5228      0.00000
    187      -0.5035      0.00000
    188      -0.3770      0.00000
    189      -0.3558      0.00000
    190      -0.3207      0.00000
    191      -0.0821      0.00000
    192      -0.0606      0.00000
    193       0.0637      0.00000
    194       0.1200      0.00000
    195       0.1772      0.00000
    196       0.3522      0.00000
    197       0.3586      0.00000
    198       0.3806      0.00000
    199       0.5044      0.00000
    200       0.5606      0.00000
    201       0.5746      0.00000
    202       0.7992      0.00000
    203       0.8211      0.00000
    204       0.9451      0.00000
    205       0.9585      0.00000
    206       0.9937      0.00000
    207       1.0013      0.00000
    208       1.0351      0.00000
    209       1.1805      0.00000
    210       1.2399      0.00000
    211       1.2618      0.00000
    212       1.4132      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.9920      2.00000
      2     -24.9579      2.00000
      3     -24.3712      2.00000
      4     -24.3380      2.00000
      5     -23.9190      2.00000
      6     -23.8861      2.00000
      7     -23.4779      2.00000
      8     -23.4451      2.00000
      9     -23.0374      2.00000
     10     -23.0046      2.00000
     11     -22.5969      2.00000
     12     -22.5641      2.00000
     13     -22.1561      2.00000
     14     -22.1233      2.00000
     15     -21.7154      2.00000
     16     -21.6826      2.00000
     17     -21.2749      2.00000
     18     -21.2421      2.00000
     19     -20.8343      2.00000
     20     -20.8015      2.00000
     21     -20.3934      2.00000
     22     -20.3606      2.00000
     23     -19.9520      2.00000
     24     -19.9192      2.00000
     25     -19.5101      2.00000
     26     -19.4773      2.00000
     27     -19.0682      2.00000
     28     -19.0354      2.00000
     29     -18.6287      2.00000
     30     -18.5961      2.00000
     31     -18.1768      2.00000
     32     -18.1492      2.00000
     33     -16.6788      2.00000
     34     -16.6744      2.00000
     35     -15.9688      2.00000
     36     -15.9616      2.00000
     37     -15.4842      2.00000
     38     -15.4758      2.00000
     39     -15.0377      2.00000
     40     -15.0290      2.00000
     41     -14.5967      2.00000
     42     -14.5879      2.00000
     43     -14.1561      2.00000
     44     -14.1474      2.00000
     45     -13.7154      2.00000
     46     -13.7067      2.00000
     47     -13.2747      2.00000
     48     -13.2660      2.00000
     49     -12.8341      2.00000
     50     -12.8254      2.00000
     51     -12.3935      2.00000
     52     -12.3848      2.00000
     53     -11.9527      2.00000
     54     -11.9439      2.00000
     55     -11.5795      2.00000
     56     -11.5448      2.00000
     57     -11.5114      2.00000
     58     -11.5026      2.00000
     59     -11.3051      2.00000
     60     -11.1492      2.00000
     61     -11.0696      2.00000
     62     -11.0608      2.00000
     63     -10.9251      2.00000
     64     -10.8640      2.00000
     65     -10.7895      2.00000
     66     -10.6775      2.00000
     67     -10.6271      2.00000
     68     -10.6183      2.00000
     69     -10.6042      2.00000
     70     -10.4883      2.00000
     71     -10.4213      2.00000
     72     -10.3621      2.00000
     73     -10.1790      2.00000
     74     -10.1715      2.00000
     75     -10.1616      2.00000
     76     -10.1024      2.00000
     77     -10.0507      2.00000
     78      -9.9923      2.00000
     79      -9.9694      2.00000
     80      -9.9097      2.00000
     81      -9.7221      2.00000
     82      -9.6528      2.00000
     83      -9.5971      2.00000
     84      -9.5901      2.00000
     85      -9.5728      2.00000
     86      -9.5408      2.00000
     87      -9.5275      2.00000
     88      -9.4677      2.00000
     89      -9.2804      2.00000
     90      -9.2116      2.00000
     91      -9.1557      2.00000
     92      -9.0995      2.00000
     93      -9.0869      2.00000
     94      -9.0271      2.00000
     95      -8.8398      2.00000
     96      -8.7710      2.00000
     97      -8.7151      2.00000
     98      -8.6590      2.00000
     99      -8.6462      2.00000
    100      -8.5864      2.00000
    101      -8.3992      2.00000
    102      -8.3304      2.00000
    103      -8.2745      2.00000
    104      -8.2183      2.00000
    105      -8.2055      2.00000
    106      -8.1458      2.00000
    107      -7.9585      2.00000
    108      -7.8897      2.00000
    109      -7.8338      2.00000
    110      -7.7776      2.00000
    111      -7.7649      2.00000
    112      -7.7051      2.00000
    113      -7.5178      2.00000
    114      -7.4491      2.00000
    115      -7.3931      2.00000
    116      -7.3370      2.00000
    117      -7.3242      2.00000
    118      -7.2644      2.00000
    119      -7.0772      2.00000
    120      -7.0084      2.00000
    121      -6.9525      2.00000
    122      -6.8964      2.00000
    123      -6.8832      2.00000
    124      -6.8234      2.00000
    125      -6.6365      2.00000
    126      -6.5676      2.00000
    127      -6.5117      2.00000
    128      -6.4556      2.00000
    129      -6.4417      2.00000
    130      -6.3819      2.00000
    131      -6.1953      2.00000
    132      -6.1263      2.00000
    133      -6.0704      2.00000
    134      -6.0144      2.00000
    135      -5.9983      2.00000
    136      -5.9387      2.00000
    137      -5.7534      2.00000
    138      -5.6844      2.00000
    139      -5.6279      2.00000
    140      -5.5723      2.00000
    141      -5.5406      2.00000
    142      -5.4823      2.00000
    143      -5.3088      2.00000
    144      -5.2394      2.00000
    145      -5.1820      2.00000
    146      -5.1280      2.00000
    147      -5.0191      2.00000
    148      -4.9602      2.00000
    149      -4.8526      2.00000
    150      -4.7589      2.00000
    151      -4.7262      2.00000
    152      -4.6614      2.00000
    153      -4.4130      2.00000
    154      -4.2779      2.00000
    155      -4.2588      2.00000
    156      -4.1710      2.00000
    157      -3.9350      2.00000
    158      -3.8673      2.00000
    159      -3.7111      2.00000
    160      -3.6544      2.02752
    161      -3.4469     -0.05877
    162      -3.2670      0.00000
    163      -3.0353      0.00000
    164      -2.9883      0.00000
    165      -2.5529      0.00000
    166      -2.3774      0.00000
    167      -2.2313      0.00000
    168      -2.0900      0.00000
    169      -2.0774      0.00000
    170      -1.9623      0.00000
    171      -1.8692      0.00000
    172      -1.6976      0.00000
    173      -1.6450      0.00000
    174      -1.4972      0.00000
    175      -1.4933      0.00000
    176      -1.3963      0.00000
    177      -1.2466      0.00000
    178      -1.1633      0.00000
    179      -1.0513      0.00000
    180      -1.0367      0.00000
    181      -1.0056      0.00000
    182      -0.9432      0.00000
    183      -0.8037      0.00000
    184      -0.6087      0.00000
    185      -0.5911      0.00000
    186      -0.5413      0.00000
    187      -0.5006      0.00000
    188      -0.4594      0.00000
    189      -0.3628      0.00000
    190      -0.2280      0.00000
    191      -0.1679      0.00000
    192      -0.1491      0.00000
    193      -0.0583      0.00000
    194      -0.0307      0.00000
    195       0.0779      0.00000
    196       0.1810      0.00000
    197       0.2729      0.00000
    198       0.2915      0.00000
    199       0.3824      0.00000
    200       0.5185      0.00000
    201       0.5567      0.00000
    202       0.6835      0.00000
    203       0.7135      0.00000
    204       0.7321      0.00000
    205       0.8230      0.00000
    206       0.9093      0.00000
    207       0.9591      0.00000
    208       0.9858      0.00000
    209       1.1541      0.00000
    210       1.1728      0.00000
    211       1.2637      0.00000
    212       1.2936      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9932      2.00000
      2     -24.9510      2.00000
      3     -24.3725      2.00000
      4     -24.3314      2.00000
      5     -23.9204      2.00000
      6     -23.8798      2.00000
      7     -23.4794      2.00000
      8     -23.4388      2.00000
      9     -23.0389      2.00000
     10     -22.9983      2.00000
     11     -22.5983      2.00000
     12     -22.5577      2.00000
     13     -22.1576      2.00000
     14     -22.1170      2.00000
     15     -21.7169      2.00000
     16     -21.6763      2.00000
     17     -21.2763      2.00000
     18     -21.2357      2.00000
     19     -20.8357      2.00000
     20     -20.7952      2.00000
     21     -20.3949      2.00000
     22     -20.3543      2.00000
     23     -19.9534      2.00000
     24     -19.9128      2.00000
     25     -19.5115      2.00000
     26     -19.4709      2.00000
     27     -19.0696      2.00000
     28     -19.0290      2.00000
     29     -18.6301      2.00000
     30     -18.5898      2.00000
     31     -18.1787      2.00000
     32     -18.1446      2.00000
     33     -16.6570      2.00000
     34     -16.6524      2.00000
     35     -15.9587      2.00000
     36     -15.9482      2.00000
     37     -15.4793      2.00000
     38     -15.4685      2.00000
     39     -15.0344      2.00000
     40     -15.0235      2.00000
     41     -14.5936      2.00000
     42     -14.5827      2.00000
     43     -14.1531      2.00000
     44     -14.1421      2.00000
     45     -13.7124      2.00000
     46     -13.7014      2.00000
     47     -13.2716      2.00000
     48     -13.2607      2.00000
     49     -12.8311      2.00000
     50     -12.8201      2.00000
     51     -12.3905      2.00000
     52     -12.3795      2.00000
     53     -11.9497      2.00000
     54     -11.9387      2.00000
     55     -11.6690      2.00000
     56     -11.5778      2.00000
     57     -11.5083      2.00000
     58     -11.4974      2.00000
     59     -11.1246      2.00000
     60     -11.1152      2.00000
     61     -11.0665      2.00000
     62     -11.0556      2.00000
     63     -11.0176      2.00000
     64     -10.9530      2.00000
     65     -10.8937      2.00000
     66     -10.7969      2.00000
     67     -10.6243      2.00000
     68     -10.6133      2.00000
     69     -10.4872      2.00000
     70     -10.4778      2.00000
     71     -10.4182      2.00000
     72     -10.3393      2.00000
     73     -10.3045      2.00000
     74     -10.2109      2.00000
     75     -10.1734      2.00000
     76     -10.1615      2.00000
     77     -10.0119      2.00000
     78     -10.0015      2.00000
     79      -9.9543      2.00000
     80      -9.8796      2.00000
     81      -9.8235      2.00000
     82      -9.7507      2.00000
     83      -9.6050      2.00000
     84      -9.5849      2.00000
     85      -9.5672      2.00000
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     87      -9.5110      2.00000
     88      -9.4371      2.00000
     89      -9.3787      2.00000
     90      -9.3080      2.00000
     91      -9.1264      2.00000
     92      -9.1155      2.00000
     93      -9.0701      2.00000
     94      -8.9965      2.00000
     95      -8.9379      2.00000
     96      -8.8673      2.00000
     97      -8.6858      2.00000
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     99      -8.6295      2.00000
    100      -8.5559      2.00000
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    105      -8.1889      2.00000
    106      -8.1152      2.00000
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    110      -7.7936      2.00000
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    114      -7.5454      2.00000
    115      -7.3638      2.00000
    116      -7.3529      2.00000
    117      -7.3075      2.00000
    118      -7.2338      2.00000
    119      -7.1754      2.00000
    120      -7.1047      2.00000
    121      -6.9231      2.00000
    122      -6.9120      2.00000
    123      -6.8665      2.00000
    124      -6.7930      2.00000
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    126      -6.6639      2.00000
    127      -6.4821      2.00000
    128      -6.4708      2.00000
    129      -6.4251      2.00000
    130      -6.3517      2.00000
    131      -6.2939      2.00000
    132      -6.2227      2.00000
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    134      -6.0278      2.00000
    135      -5.9821      2.00000
    136      -5.9080      2.00000
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    138      -5.7799      2.00000
    139      -5.5975      2.00000
    140      -5.5748      2.00000
    141      -5.5277      2.00000
    142      -5.4514      2.00000
    143      -5.4106      2.00000
    144      -5.3290      2.00000
    145      -5.1537      2.00000
    146      -5.0984      2.00000
    147      -5.0262      2.00000
    148      -4.9678      2.00000
    149      -4.9307      2.00000
    150      -4.8496      2.00000
    151      -4.6894      2.00000
    152      -4.5989      2.00000
    153      -4.5080      2.00000
    154      -4.4660      2.00000
    155      -4.1683      2.00000
    156      -4.1031      2.00000
    157      -4.0106      2.00000
    158      -3.8684      2.00000
    159      -3.7393      2.00000
    160      -3.6982      2.00594
    161      -3.4337     -0.12728
    162      -3.1731      0.00000
    163      -3.1515      0.00000
    164      -3.1292      0.00000
    165      -2.5365      0.00000
    166      -2.3818      0.00000
    167      -2.3396      0.00000
    168      -2.1439      0.00000
    169      -2.0227      0.00000
    170      -1.9787      0.00000
    171      -1.8076      0.00000
    172      -1.7226      0.00000
    173      -1.5997      0.00000
    174      -1.5435      0.00000
    175      -1.3303      0.00000
    176      -1.2873      0.00000
    177      -1.2786      0.00000
    178      -1.1157      0.00000
    179      -1.1010      0.00000
    180      -1.0557      0.00000
    181      -0.8796      0.00000
    182      -0.8579      0.00000
    183      -0.8449      0.00000
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    190      -0.2256      0.00000
    191      -0.2195      0.00000
    192       0.0024      0.00000
    193       0.0160      0.00000
    194       0.0372      0.00000
    195       0.2117      0.00000
    196       0.2212      0.00000
    197       0.2872      0.00000
    198       0.4082      0.00000
    199       0.4430      0.00000
    200       0.4771      0.00000
    201       0.5377      0.00000
    202       0.6523      0.00000
    203       0.6618      0.00000
    204       0.8837      0.00000
    205       0.9175      0.00000
    206       0.9862      0.00000
    207       1.0344      0.00000
    208       1.0930      0.00000
    209       1.1025      0.00000
    210       1.3249      0.00000
    211       1.3448      0.00000
    212       1.3783      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9887      2.00000
      2     -24.9546      2.00000
      3     -24.3683      2.00000
      4     -24.3351      2.00000
      5     -23.9163      2.00000
      6     -23.8834      2.00000
      7     -23.4753      2.00000
      8     -23.4425      2.00000
      9     -23.0348      2.00000
     10     -23.0020      2.00000
     11     -22.5942      2.00000
     12     -22.5614      2.00000
     13     -22.1535      2.00000
     14     -22.1207      2.00000
     15     -21.7128      2.00000
     16     -21.6800      2.00000
     17     -21.2722      2.00000
     18     -21.2394      2.00000
     19     -20.8317      2.00000
     20     -20.7989      2.00000
     21     -20.3908      2.00000
     22     -20.3580      2.00000
     23     -19.9493      2.00000
     24     -19.9165      2.00000
     25     -19.5075      2.00000
     26     -19.4746      2.00000
     27     -19.0655      2.00000
     28     -19.0327      2.00000
     29     -18.6261      2.00000
     30     -18.5935      2.00000
     31     -18.1756      2.00000
     32     -18.1480      2.00000
     33     -16.6650      2.00000
     34     -16.6611      2.00000
     35     -15.9619      2.00000
     36     -15.9539      2.00000
     37     -15.4800      2.00000
     38     -15.4713      2.00000
     39     -15.0343      2.00000
     40     -15.0254      2.00000
     41     -14.5935      2.00000
     42     -14.5845      2.00000
     43     -14.1529      2.00000
     44     -14.1439      2.00000
     45     -13.7122      2.00000
     46     -13.7032      2.00000
     47     -13.2715      2.00000
     48     -13.2625      2.00000
     49     -12.8309      2.00000
     50     -12.8219      2.00000
     51     -12.3903      2.00000
     52     -12.3814      2.00000
     53     -11.9495      2.00000
     54     -11.9405      2.00000
     55     -11.6318      2.00000
     56     -11.5763      2.00000
     57     -11.5082      2.00000
     58     -11.4992      2.00000
     59     -11.3214      2.00000
     60     -11.1920      2.00000
     61     -11.0664      2.00000
     62     -11.0574      2.00000
     63     -10.9654      2.00000
     64     -10.8840      2.00000
     65     -10.8033      2.00000
     66     -10.7046      2.00000
     67     -10.6539      2.00000
     68     -10.6240      2.00000
     69     -10.6150      2.00000
     70     -10.5302      2.00000
     71     -10.4195      2.00000
     72     -10.3719      2.00000
     73     -10.1892      2.00000
     74     -10.1708      2.00000
     75     -10.1634      2.00000
     76     -10.1609      2.00000
     77     -10.0591      2.00000
     78     -10.0408      2.00000
     79      -9.9589      2.00000
     80      -9.9142      2.00000
     81      -9.7279      2.00000
     82      -9.7134      2.00000
     83      -9.6035      2.00000
     84      -9.5958      2.00000
     85      -9.5869      2.00000
     86      -9.5788      2.00000
     87      -9.5158      2.00000
     88      -9.4710      2.00000
     89      -9.2858      2.00000
     90      -9.2719      2.00000
     91      -9.1620      2.00000
     92      -9.1451      2.00000
     93      -9.0751      2.00000
     94      -9.0302      2.00000
     95      -8.8452      2.00000
     96      -8.8313      2.00000
     97      -8.7214      2.00000
     98      -8.7045      2.00000
     99      -8.6344      2.00000
    100      -8.5896      2.00000
    101      -8.4045      2.00000
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    104      -8.2639      2.00000
    105      -8.1938      2.00000
    106      -8.1489      2.00000
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    109      -7.8400      2.00000
    110      -7.8232      2.00000
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    113      -7.5232      2.00000
    114      -7.5094      2.00000
    115      -7.3994      2.00000
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    127      -6.5177      2.00000
    128      -6.5012      2.00000
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    150      -4.8049      2.00000
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    159      -3.7049      2.00000
    160      -3.6407      1.88265
    161      -3.5174     -0.05381
    162      -3.3111      0.00000
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    164      -3.0841      0.00000
    165      -2.5928      0.00000
    166      -2.4495      0.00000
    167      -2.3030      0.00000
    168      -2.1430      0.00000
    169      -2.0961      0.00000
    170      -1.9202      0.00000
    171      -1.8653      0.00000
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    174      -1.5431      0.00000
    175      -1.4459      0.00000
    176      -1.2765      0.00000
    177      -1.2302      0.00000
    178      -1.0999      0.00000
    179      -1.0893      0.00000
    180      -0.9777      0.00000
    181      -0.8864      0.00000
    182      -0.8333      0.00000
    183      -0.7145      0.00000
    184      -0.6568      0.00000
    185      -0.6425      0.00000
    186      -0.5309      0.00000
    187      -0.3921      0.00000
    188      -0.2661      0.00000
    189      -0.2158      0.00000
    190      -0.2027      0.00000
    191      -0.1800      0.00000
    192      -0.0877      0.00000
    193       0.0487      0.00000
    194       0.1508      0.00000
    195       0.2248      0.00000
    196       0.2407      0.00000
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    198       0.4602      0.00000
    199       0.4893      0.00000
    200       0.6296      0.00000
    201       0.6655      0.00000
    202       0.6813      0.00000
    203       0.6915      0.00000
    204       0.7931      0.00000
    205       0.9300      0.00000
    206       1.0955      0.00000
    207       1.1061      0.00000
    208       1.1220      0.00000
    209       1.2081      0.00000
    210       1.2338      0.00000
    211       1.3012      0.00000
    212       1.3708      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.9775      2.00000
      2     -24.9645      2.00000
      3     -24.3576      2.00000
      4     -24.3449      2.00000
      5     -23.9058      2.00000
      6     -23.8933      2.00000
      7     -23.4648      2.00000
      8     -23.4523      2.00000
      9     -23.0243      2.00000
     10     -23.0118      2.00000
     11     -22.5838      2.00000
     12     -22.5712      2.00000
     13     -22.1430      2.00000
     14     -22.1305      2.00000
     15     -21.7023      2.00000
     16     -21.6898      2.00000
     17     -21.2618      2.00000
     18     -21.2492      2.00000
     19     -20.8212      2.00000
     20     -20.8087      2.00000
     21     -20.3803      2.00000
     22     -20.3678      2.00000
     23     -19.9389      2.00000
     24     -19.9263      2.00000
     25     -19.4970      2.00000
     26     -19.4844      2.00000
     27     -19.0551      2.00000
     28     -19.0425      2.00000
     29     -18.6157      2.00000
     30     -18.6033      2.00000
     31     -18.1672      2.00000
     32     -18.1567      2.00000
     33     -16.6773      2.00000
     34     -16.6756      2.00000
     35     -15.9665      2.00000
     36     -15.9638      2.00000
     37     -15.4802      2.00000
     38     -15.4768      2.00000
     39     -15.0331      2.00000
     40     -15.0297      2.00000
     41     -14.5921      2.00000
     42     -14.5886      2.00000
     43     -14.1515      2.00000
     44     -14.1480      2.00000
     45     -13.7108      2.00000
     46     -13.7073      2.00000
     47     -13.2701      2.00000
     48     -13.2666      2.00000
     49     -12.8295      2.00000
     50     -12.8260      2.00000
     51     -12.3889      2.00000
     52     -12.3854      2.00000
     53     -11.9481      2.00000
     54     -11.9446      2.00000
     55     -11.5662      2.00000
     56     -11.5572      2.00000
     57     -11.5067      2.00000
     58     -11.5032      2.00000
     59     -11.4393      2.00000
     60     -11.3585      2.00000
     61     -11.0649      2.00000
     62     -11.0615      2.00000
     63     -10.9083      2.00000
     64     -10.8861      2.00000
     65     -10.7377      2.00000
     66     -10.6942      2.00000
     67     -10.6463      2.00000
     68     -10.6223      2.00000
     69     -10.6188      2.00000
     70     -10.5983      2.00000
     71     -10.4122      2.00000
     72     -10.3889      2.00000
     73     -10.2312      2.00000
     74     -10.1943      2.00000
     75     -10.1651      2.00000
     76     -10.1611      2.00000
     77     -10.0159      2.00000
     78      -9.9672      2.00000
     79      -9.9528      2.00000
     80      -9.9218      2.00000
     81      -9.7786      2.00000
     82      -9.7439      2.00000
     83      -9.5784      2.00000
     84      -9.5715      2.00000
     85      -9.5605      2.00000
     86      -9.5167      2.00000
     87      -9.5070      2.00000
     88      -9.4712      2.00000
     89      -9.3368      2.00000
     90      -9.3023      2.00000
     91      -9.1190      2.00000
     92      -9.0755      2.00000
     93      -9.0660      2.00000
     94      -9.0299      2.00000
     95      -8.8961      2.00000
     96      -8.8617      2.00000
     97      -8.6784      2.00000
     98      -8.6349      2.00000
     99      -8.6254      2.00000
    100      -8.5893      2.00000
    101      -8.4554      2.00000
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    103      -8.2378      2.00000
    104      -8.1943      2.00000
    105      -8.1848      2.00000
    106      -8.1487      2.00000
    107      -8.0148      2.00000
    108      -7.9803      2.00000
    109      -7.7971      2.00000
    110      -7.7536      2.00000
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    112      -7.7080      2.00000
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    121      -6.9157      2.00000
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    123      -6.8626      2.00000
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    125      -6.6924      2.00000
    126      -6.6580      2.00000
    127      -6.4749      2.00000
    128      -6.4310      2.00000
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    135      -5.9791      2.00000
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    140      -5.5411      2.00000
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    144      -5.3253      2.00000
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    160      -3.6018      0.04820
    161      -3.5935      0.00000
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    191      -0.0985      0.00000
    192       0.0601      0.00000
    193       0.1000      0.00000
    194       0.1182      0.00000
    195       0.2779      0.00000
    196       0.3414      0.00000
    197       0.4593      0.00000
    198       0.5008      0.00000
    199       0.5416      0.00000
    200       0.5588      0.00000
    201       0.5840      0.00000
    202       0.7185      0.00000
    203       0.7820      0.00000
    204       0.9415      0.00000
    205       0.9422      0.00000
    206       0.9994      0.00000
    207       1.0116      0.00000
    208       1.0375      0.00000
    209       1.1593      0.00000
    210       1.2228      0.00000
    211       1.2580      0.00000
    212       1.2839      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
 10.476  13.938   0.000  -0.001   0.003  -0.000   0.008  -0.012
 13.938  18.542   0.000  -0.002   0.003  -0.000   0.011  -0.016
  0.000   0.000  -4.555   0.000  -0.000   8.910  -0.000   0.000
 -0.001  -0.002   0.000  -4.570   0.017  -0.000   8.933  -0.027
  0.003   0.003  -0.000   0.017  -4.572   0.000  -0.027   8.935
 -0.000  -0.000   8.910  -0.000   0.000 -19.575   0.000  -0.000
  0.008   0.011  -0.000   8.933  -0.027   0.000 -19.609   0.041
 -0.012  -0.016   0.000  -0.027   8.935  -0.000   0.041 -19.611
 total augmentation occupancy for first ion, spin component:           1
  8.616  -3.872   0.000  -0.803   0.876   0.000  -0.151   0.162
 -3.872   1.859   0.000   0.490  -0.546   0.000   0.092  -0.098
  0.000   0.000   1.202   0.000   0.000   0.073   0.000   0.000
 -0.803   0.490   0.000   1.733  -0.544   0.000   0.155  -0.087
  0.876  -0.546   0.000  -0.544   1.809   0.000  -0.087   0.164
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.151   0.092   0.000   0.155  -0.087   0.000   0.016  -0.013
  0.162  -0.098   0.000  -0.087   0.164   0.000  -0.013   0.018


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


    CHARGE:  cpu time      7.3663: real time      7.4200
    FORLOC:  cpu time      0.6585: real time      0.6615
    FORNL :  cpu time     35.1806: real time     35.4939
    STRESS:  cpu time    186.4351: real time    188.0061
    FORCOR:  cpu time      1.7610: real time      1.7695
    FORHAR:  cpu time      0.9921: real time      0.9966
    MIXING:  cpu time      0.0676: real time      0.0679
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.37511

 E6    (eV) :    -4.7688
 E8    (eV) :    -1.6064
 % E8        : 25.20
    FORVDW:  cpu time      1.1199: real time      1.1259

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   187.46897   187.46897   187.46897
  Ewald  527967.80243523110.46008************    -0.00000     0.00000 -4864.38012
  Hartree529983.19959528679.61707************     0.00000    -0.00000 -1401.55343
  E(xc)   -1228.07728 -1252.36572 -1230.76154    -0.00000    -0.00000   -23.57464
  Local  ************************************     0.00000     0.00000  5713.65750
  n-local  -535.74725  -443.92818  -526.40182    -0.15303    -0.58165    85.57609
  augment    17.85968    18.60835    17.92040     0.00000    -0.00000     0.84577
  Kinetic  5089.00201  5595.48352  5142.38469    -0.76194     2.46160   486.82055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.59712    -7.97951    -7.31070    -0.00000    -0.00000    -0.51560
  -------------------------------------------------------------------------------------
  Total       2.78816    -0.14786     2.70425     0.00000     0.00000    -3.12387
  in kB       1.83689    -0.09742     1.78160     0.00000     0.00000    -2.05806
  external pressure =        1.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2431.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -92.403545054  0.000000000 87.450814832     0.000000000  0.000000000  0.011434999

  length of vectors
     5.846349083  4.756604528127.224447939     0.248841019  0.210234001  0.011434999


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 0.193E-12 -.193E+04   -.105E+03 0.501E-14 0.193E+04   0.340E+01 0.229E-17 -.240E+01   0.475E-04 -.613E-14 0.584E-03
   0.972E+02 0.111E-11 -.170E+04   -.102E+03 0.318E-14 0.170E+04   0.469E+01 0.109E-18 -.436E+01   -.158E-04 0.197E-14 0.558E-02
   0.972E+02 0.262E-13 -.145E+04   -.102E+03 0.608E-14 0.146E+04   0.475E+01 -.159E-17 -.444E+01   -.746E-05 -.197E-14 0.698E-02
   0.972E+02 0.117E-12 0.731E+03   -.102E+03 0.480E-14 -.726E+03   0.475E+01 0.130E-17 -.444E+01   0.273E-04 0.928E-16 0.446E-02
   0.972E+02 -.190E-12 -.725E+03   -.102E+03 0.525E-14 0.730E+03   0.475E+01 -.167E-17 -.444E+01   0.243E-04 -.796E-14 0.758E-02
   0.972E+02 0.290E-13 0.488E+03   -.102E+03 0.508E-14 -.483E+03   0.475E+01 -.421E-19 -.444E+01   0.177E-04 -.400E-14 0.613E-02
   0.972E+02 0.268E-12 0.245E+03   -.102E+03 0.497E-14 -.241E+03   0.475E+01 0.840E-18 -.444E+01   -.140E-04 -.962E-15 0.750E-02
   0.972E+02 -.604E-13 0.245E+03   -.102E+03 0.645E-14 -.241E+03   0.475E+01 0.870E-19 -.444E+01   -.140E-04 -.385E-14 0.750E-02
   0.972E+02 0.585E-12 0.282E+01   -.102E+03 0.194E-14 0.190E+01   0.475E+01 0.649E-18 -.444E+01   -.444E-04 -.705E-14 0.790E-02
   0.972E+02 0.149E-11 0.731E+03   -.102E+03 0.324E-14 -.726E+03   0.475E+01 0.148E-17 -.444E+01   0.273E-04 -.374E-14 0.446E-02
   0.972E+02 0.921E-12 -.145E+04   -.102E+03 0.482E-14 0.146E+04   0.475E+01 -.132E-17 -.444E+01   -.746E-05 -.465E-14 0.698E-02
   0.972E+02 -.181E-13 0.282E+01   -.102E+03 0.196E-14 0.190E+01   0.475E+01 0.766E-19 -.444E+01   -.444E-04 -.686E-14 0.790E-02
   0.972E+02 0.275E-12 -.240E+03   -.102E+03 0.409E-14 0.244E+03   0.475E+01 -.772E-18 -.444E+01   -.304E-04 0.308E-14 0.758E-02
   0.972E+02 0.175E-12 -.967E+03   -.102E+03 0.631E-14 0.972E+03   0.475E+01 -.390E-18 -.444E+01   0.380E-04 0.136E-14 0.805E-02
   0.972E+02 0.852E-12 -.121E+04   -.102E+03 0.253E-14 0.121E+04   0.475E+01 0.126E-17 -.444E+01   -.186E-04 0.492E-14 0.800E-02
   0.972E+02 0.118E-13 -.240E+03   -.102E+03 0.478E-14 0.244E+03   0.475E+01 -.611E-18 -.444E+01   -.304E-04 0.424E-14 0.758E-02
   0.972E+02 0.776E-12 -.482E+03   -.102E+03 0.147E-14 0.487E+03   0.475E+01 -.802E-18 -.444E+01   -.743E-05 0.305E-14 0.732E-02
   0.972E+02 0.191E-12 -.482E+03   -.102E+03 0.298E-14 0.487E+03   0.475E+01 -.444E-18 -.444E+01   -.743E-05 -.507E-15 0.732E-02
   0.972E+02 0.396E-12 -.725E+03   -.102E+03 0.223E-14 0.730E+03   0.475E+01 0.118E-17 -.444E+01   0.243E-04 -.480E-14 0.758E-02
   0.972E+02 -.974E-13 -.121E+04   -.102E+03 0.395E-14 0.121E+04   0.475E+01 0.134E-17 -.444E+01   -.186E-04 -.312E-15 0.800E-02
   0.972E+02 0.133E-13 0.973E+03   -.102E+03 0.325E-14 -.968E+03   0.475E+01 0.118E-17 -.444E+01   -.892E-05 -.281E-14 0.354E-02
   0.972E+02 0.599E-12 0.488E+03   -.102E+03 0.160E-14 -.483E+03   0.475E+01 -.173E-18 -.444E+01   0.177E-04 -.525E-15 0.613E-02
   0.972E+02 0.150E-13 0.146E+04   -.102E+03 0.590E-14 -.145E+04   0.476E+01 -.111E-17 -.443E+01   -.335E-04 -.206E-14 0.355E-02
   0.968E+02 0.444E-12 0.170E+04   -.102E+03 0.206E-14 -.169E+04   0.422E+01 0.105E-16 -.435E+01   -.171E-02 -.562E-14 0.894E-03
   0.100E+03 -.212E-13 -.193E+04   -.105E+03 0.506E-14 0.193E+04   0.340E+01 0.236E-17 -.240E+01   0.475E-04 0.229E-14 0.584E-03
   0.972E+02 0.112E-11 0.973E+03   -.102E+03 0.396E-14 -.968E+03   0.475E+01 0.148E-17 -.444E+01   -.892E-05 -.856E-14 0.354E-02
   0.972E+02 0.193E-13 0.122E+04   -.102E+03 0.403E-14 -.121E+04   0.475E+01 0.159E-17 -.444E+01   -.150E-04 0.321E-14 0.355E-02
   0.972E+02 0.463E-12 -.967E+03   -.102E+03 0.277E-14 0.972E+03   0.475E+01 0.556E-18 -.444E+01   0.380E-04 0.534E-14 0.805E-02
   0.972E+02 0.819E-12 0.146E+04   -.102E+03 0.410E-14 -.145E+04   0.476E+01 0.221E-18 -.443E+01   -.335E-04 -.116E-13 0.355E-02
   0.972E+02 0.114E-11 0.122E+04   -.102E+03 0.249E-14 -.121E+04   0.475E+01 0.974E-18 -.444E+01   -.150E-04 0.482E-14 0.355E-02
   0.972E+02 -.161E-13 -.170E+04   -.102E+03 0.147E-14 0.170E+04   0.469E+01 -.427E-18 -.436E+01   -.158E-04 0.534E-14 0.558E-02
   0.968E+02 -.747E-15 0.170E+04   -.102E+03 0.191E-14 -.169E+04   0.422E+01 -.106E-16 -.435E+01   -.171E-02 0.391E-14 0.894E-03
   0.237E+02 0.126E-12 0.349E+03   -.280E+02 0.745E-15 -.345E+03   0.438E+01 0.636E-19 -.413E+01   -.195E-04 -.281E-14 0.930E-03
   0.238E+02 0.448E-14 0.410E+03   -.281E+02 0.603E-16 -.406E+03   0.439E+01 -.170E-18 -.413E+01   -.290E-03 -.198E-15 0.606E-03
   0.237E+02 0.747E-14 -.144E+02   -.280E+02 -.344E-15 0.185E+02   0.438E+01 0.714E-19 -.413E+01   -.113E-04 0.135E-15 0.197E-02
   0.237E+02 0.339E-12 -.750E+02   -.280E+02 -.233E-16 0.791E+02   0.438E+01 0.423E-19 -.413E+01   -.475E-05 0.110E-14 0.186E-02
   0.318E+02 0.131E-12 -.496E+03   -.356E+02 -.942E-16 0.499E+03   0.433E+01 -.981E-20 -.404E+01   0.184E-03 0.425E-15 -.403E-03
   0.238E+02 0.255E-12 0.410E+03   -.281E+02 0.179E-15 -.406E+03   0.439E+01 -.367E-19 -.413E+01   -.290E-03 -.254E-14 0.606E-03
   0.237E+02 -.120E-13 -.750E+02   -.280E+02 0.638E-16 0.791E+02   0.438E+01 -.490E-19 -.413E+01   -.475E-05 0.126E-14 0.186E-02
   0.237E+02 0.275E-12 -.136E+03   -.280E+02 0.716E-16 0.140E+03   0.438E+01 0.456E-19 -.413E+01   -.141E-05 0.103E-14 0.183E-02
   0.237E+02 0.117E-12 -.318E+03   -.280E+02 0.436E-15 0.322E+03   0.438E+01 -.549E-19 -.413E+01   0.200E-05 0.176E-14 0.195E-02
   0.237E+02 -.120E-13 -.257E+03   -.280E+02 0.226E-15 0.261E+03   0.438E+01 -.777E-19 -.413E+01   0.736E-05 0.272E-15 0.203E-02
   0.318E+02 -.359E-13 -.496E+03   -.356E+02 -.130E-15 0.499E+03   0.433E+01 0.976E-20 -.404E+01   0.184E-03 -.148E-14 -.403E-03
   0.237E+02 0.359E-13 -.439E+03   -.279E+02 0.371E-15 0.443E+03   0.439E+01 0.362E-20 -.412E+01   -.460E-04 0.985E-15 0.126E-02
   0.237E+02 0.302E-12 -.144E+02   -.280E+02 -.466E-15 0.185E+02   0.438E+01 -.711E-19 -.413E+01   -.113E-04 -.122E-15 0.197E-02
   0.237E+02 0.191E-12 -.439E+03   -.279E+02 0.388E-15 0.443E+03   0.439E+01 0.169E-19 -.412E+01   -.460E-04 0.908E-15 0.126E-02
   0.237E+02 0.252E-12 0.228E+03   -.280E+02 0.343E-15 -.224E+03   0.438E+01 -.102E-18 -.413E+01   0.107E-05 -.159E-14 0.911E-03
   0.237E+02 -.299E-13 -.378E+03   -.280E+02 -.368E-15 0.382E+03   0.438E+01 0.527E-19 -.413E+01   0.194E-05 0.163E-14 0.166E-02
   0.237E+02 0.401E-14 0.289E+03   -.280E+02 -.503E-15 -.285E+03   0.438E+01 -.786E-19 -.413E+01   -.258E-06 -.677E-15 0.865E-03
   0.237E+02 0.138E-13 0.228E+03   -.280E+02 0.641E-16 -.224E+03   0.438E+01 0.908E-19 -.413E+01   0.107E-05 0.154E-15 0.911E-03
   0.237E+02 0.319E-12 0.168E+03   -.280E+02 0.153E-15 -.163E+03   0.438E+01 0.611E-19 -.413E+01   -.194E-06 -.474E-15 0.122E-02
   0.237E+02 -.209E-13 -.196E+03   -.280E+02 0.373E-15 0.200E+03   0.438E+01 -.666E-19 -.413E+01   -.239E-05 -.632E-15 0.194E-02
   0.237E+02 -.120E-13 -.136E+03   -.280E+02 0.727E-16 0.140E+03   0.438E+01 -.404E-19 -.413E+01   -.141E-05 0.153E-15 0.183E-02
   0.237E+02 0.164E-13 0.168E+03   -.280E+02 0.884E-17 -.163E+03   0.438E+01 -.667E-19 -.413E+01   -.194E-06 -.981E-16 0.122E-02
   0.237E+02 0.306E-12 0.107E+03   -.280E+02 0.286E-15 -.103E+03   0.438E+01 -.814E-19 -.413E+01   0.148E-07 -.535E-15 0.164E-02
   0.237E+02 0.148E-12 0.289E+03   -.280E+02 -.457E-15 -.285E+03   0.438E+01 -.675E-19 -.413E+01   -.258E-06 -.117E-14 0.865E-03
   0.237E+02 0.149E-12 -.257E+03   -.280E+02 0.163E-15 0.261E+03   0.438E+01 0.899E-19 -.413E+01   0.736E-05 0.146E-14 0.203E-02
   0.237E+02 0.120E-13 0.349E+03   -.280E+02 0.808E-16 -.345E+03   0.438E+01 0.985E-19 -.413E+01   -.195E-04 -.132E-14 0.930E-03
   0.237E+02 0.149E-14 0.107E+03   -.280E+02 0.309E-15 -.103E+03   0.438E+01 0.567E-19 -.413E+01   0.148E-07 -.106E-14 0.164E-02
   0.237E+02 0.356E-12 0.463E+02   -.280E+02 0.923E-16 -.422E+02   0.438E+01 0.185E-20 -.413E+01   -.550E-05 -.505E-15 0.193E-02
   0.237E+02 0.149E-12 -.378E+03   -.280E+02 -.271E-15 0.382E+03   0.438E+01 0.511E-19 -.413E+01   0.194E-05 0.105E-14 0.166E-02
   0.237E+02 0.209E-13 -.318E+03   -.280E+02 0.179E-15 0.322E+03   0.438E+01 0.814E-19 -.413E+01   0.200E-05 0.112E-14 0.195E-02
   0.237E+02 0.254E-13 0.463E+02   -.280E+02 0.115E-15 -.422E+02   0.438E+01 -.460E-19 -.413E+01   -.550E-05 -.932E-15 0.193E-02
   0.237E+02 0.224E-12 -.196E+03   -.280E+02 0.198E-15 0.200E+03   0.438E+01 0.102E-18 -.413E+01   -.239E-05 -.294E-16 0.194E-02
   -.102E+03 -.890E-14 -.152E+04   0.130E+03 -.110E-13 0.150E+04   -.272E+02 -.168E-18 0.260E+02   0.424E-06 0.745E-14 0.914E-02
   -.102E+03 0.292E-12 -.122E+04   0.130E+03 -.632E-14 0.119E+04   -.272E+02 -.178E-18 0.260E+02   -.602E-04 0.187E-13 0.102E-01
   -.102E+03 0.588E-12 -.152E+04   0.130E+03 -.529E-14 0.150E+04   -.272E+02 0.127E-17 0.260E+02   0.424E-06 0.472E-14 0.914E-02
   -.102E+03 -.157E-12 -.182E+04   0.130E+03 -.544E-14 0.180E+04   -.272E+02 -.169E-17 0.261E+02   0.834E-05 0.310E-13 0.753E-02
   -.102E+03 0.632E-12 -.182E+04   0.130E+03 -.153E-14 0.180E+04   -.272E+02 0.257E-18 0.261E+02   0.834E-05 0.252E-13 0.753E-02
   -.102E+03 -.161E-13 -.122E+04   0.130E+03 -.110E-14 0.119E+04   -.272E+02 0.115E-17 0.260E+02   -.602E-04 0.723E-14 0.102E-01
   -.102E+03 0.386E-12 -.915E+03   0.130E+03 -.562E-14 0.889E+03   -.272E+02 -.598E-18 0.260E+02   -.699E-04 0.245E-13 0.100E-01
   -.102E+03 0.741E-12 0.298E+03   0.130E+03 -.773E-14 -.324E+03   -.272E+02 0.294E-17 0.260E+02   0.413E-05 -.614E-14 0.982E-02
   -.102E+03 0.694E-12 -.612E+03   0.130E+03 -.784E-14 0.586E+03   -.272E+02 -.224E-18 0.260E+02   0.226E-04 0.170E-13 0.931E-02
   -.110E+03 -.955E-13 0.240E+04   0.140E+03 -.751E-14 -.243E+04   -.286E+02 0.226E-16 0.293E+02   0.117E-02 0.110E-13 -.618E-02
   -.110E+03 0.239E-12 0.240E+04   0.140E+03 -.353E-14 -.243E+04   -.286E+02 -.168E-16 0.293E+02   0.117E-02 -.413E-14 -.618E-02
   -.102E+03 -.121E-12 0.212E+04   0.130E+03 -.543E-14 -.214E+04   -.273E+02 0.540E-17 0.261E+02   0.789E-04 0.419E-14 0.399E-02
   -.102E+03 0.954E-12 0.212E+04   0.130E+03 -.128E-14 -.214E+04   -.273E+02 0.536E-17 0.261E+02   0.789E-04 -.122E-13 0.399E-02
   -.102E+03 -.472E-13 0.181E+04   0.130E+03 -.364E-14 -.184E+04   -.272E+02 -.318E-17 0.261E+02   0.414E-04 0.693E-14 0.449E-02
   -.102E+03 0.978E-13 0.181E+04   0.130E+03 0.352E-15 -.184E+04   -.272E+02 -.187E-17 0.261E+02   0.414E-04 0.978E-14 0.449E-02
   -.102E+03 -.345E-13 0.151E+04   0.130E+03 -.688E-14 -.154E+04   -.272E+02 0.852E-18 0.260E+02   0.447E-04 -.619E-14 0.429E-02
   -.102E+03 0.634E-12 0.151E+04   0.130E+03 -.291E-14 -.154E+04   -.272E+02 0.122E-18 0.260E+02   0.447E-04 -.135E-13 0.429E-02
   -.102E+03 0.228E-13 0.121E+04   0.130E+03 -.606E-14 -.123E+04   -.272E+02 0.735E-18 0.260E+02   0.314E-04 0.124E-13 0.510E-02
   -.102E+03 0.700E-13 0.121E+04   0.130E+03 -.195E-14 -.123E+04   -.272E+02 0.298E-18 0.260E+02   0.314E-04 0.531E-15 0.510E-02
   -.102E+03 -.136E-13 0.904E+03   0.130E+03 -.612E-14 -.930E+03   -.272E+02 -.736E-18 0.260E+02   -.308E-04 0.111E-13 0.712E-02
   -.102E+03 0.513E-12 0.904E+03   0.130E+03 -.129E-14 -.930E+03   -.272E+02 -.397E-18 0.260E+02   -.308E-04 0.146E-13 0.712E-02
   -.102E+03 -.132E-12 0.601E+03   0.130E+03 -.255E-14 -.627E+03   -.272E+02 0.810E-18 0.260E+02   -.416E-04 0.690E-14 0.904E-02
   -.102E+03 -.442E-12 0.601E+03   0.130E+03 0.962E-15 -.627E+03   -.272E+02 -.409E-19 0.260E+02   -.416E-04 0.986E-14 0.904E-02
   -.102E+03 0.144E-12 0.298E+03   0.130E+03 -.268E-14 -.324E+03   -.272E+02 0.295E-17 0.260E+02   0.413E-05 -.515E-14 0.982E-02
   -.103E+03 -.608E-13 -.212E+04   0.130E+03 -.293E-14 0.210E+04   -.268E+02 -.714E-18 0.267E+02   -.651E-03 0.125E-13 0.361E-02
   -.102E+03 0.714E-13 -.527E+01   0.130E+03 -.623E-14 -.204E+02   -.272E+02 -.215E-18 0.260E+02   0.430E-04 0.209E-13 0.956E-02
   -.102E+03 0.598E-12 -.527E+01   0.130E+03 -.122E-14 -.204E+02   -.272E+02 -.960E-18 0.260E+02   0.430E-04 0.174E-13 0.956E-02
   -.102E+03 -.488E-14 -.308E+03   0.130E+03 -.326E-14 0.283E+03   -.272E+02 -.471E-18 0.260E+02   0.418E-04 0.228E-13 0.913E-02
   -.102E+03 0.103E-11 -.308E+03   0.130E+03 -.573E-15 0.283E+03   -.272E+02 0.636E-18 0.260E+02   0.418E-04 0.247E-13 0.913E-02
   -.102E+03 -.299E-13 -.612E+03   0.130E+03 0.576E-16 0.586E+03   -.272E+02 -.171E-17 0.260E+02   0.226E-04 0.114E-13 0.931E-02
   -.102E+03 -.361E-13 -.915E+03   0.130E+03 0.183E-14 0.889E+03   -.272E+02 -.107E-17 0.260E+02   -.699E-04 0.206E-13 0.100E-01
   -.103E+03 0.671E-12 -.212E+04   0.130E+03 0.105E-14 0.210E+04   -.268E+02 0.148E-20 0.267E+02   -.651E-03 0.223E-13 0.361E-02
 -----------------------------------------------------------------------------------------------
   0.605E+03 0.225E-10 -.551E+03   -.199E-12 0.840E-14 -.455E-12   -.585E+03 0.237E-16 0.572E+03   -.260E-02 0.285E-12 0.435E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -64.63108      0.00000     66.69991        -1.117851      0.000000      0.798546
    -64.47021      2.37830     63.78117        -0.056554      0.000000      0.102224
    -64.30933      0.00000     60.86242        -0.007680      0.000000      0.067623
    -36.55292      0.00000     34.59372        -0.005450      0.000000      0.066205
    -55.05720      0.00000     52.10619        -0.005375      0.000000      0.066003
    -39.63697      0.00000     37.51247        -0.005380     -0.000000      0.066140
    -39.79784      2.37830     40.43121        -0.005397     -0.000000      0.066112
    -42.72101      0.00000     40.43121        -0.005397     -0.000000      0.066112
    -42.88188      2.37830     43.34996        -0.005275      0.000000      0.066033
    -33.62975      2.37830     34.59372        -0.005450     -0.000000      0.066205
    -61.38616      2.37830     60.86242        -0.007680     -0.000000      0.067623
    -45.80506      0.00000     43.34996        -0.005275      0.000000      0.066033
    -45.96593      2.37830     46.26870        -0.005364     -0.000000      0.066024
    -58.14124      0.00000     55.02493        -0.005334     -0.000000      0.065958
    -58.30211      2.37830     57.94368        -0.005424     -0.000000      0.065954
    -48.88910      0.00000     46.26870        -0.005364      0.000000      0.066024
    -49.04998      2.37830     49.18745        -0.005280     -0.000000      0.065977
    -51.97315      0.00000     49.18745        -0.005280     -0.000000      0.065977
    -52.13402      2.37830     52.10619        -0.005375      0.000000      0.066003
    -61.22529      0.00000     57.94368        -0.005424      0.000000      0.065954
    -33.46887      0.00000     31.67498        -0.005508      0.000000      0.066322
    -36.71379      2.37830     37.51247        -0.005380      0.000000      0.066140
    -27.30078      0.00000     25.83749        -0.034560     -0.000000      0.086702
    -21.29356      2.37830     22.91874        -0.981316      0.000000      0.938472
    -67.55425      2.37830     66.69991        -1.117851      0.000000      0.798546
    -30.54570      2.37830     31.67498        -0.005508     -0.000000      0.066322
    -30.38483      0.00000     28.75623        -0.005963     -0.000000      0.067032
    -55.21807      2.37830     55.02493        -0.005334     -0.000000      0.065958
    -24.37761      2.37830     25.83749        -0.034560      0.000000      0.086702
    -27.46165      2.37830     28.75623        -0.005963     -0.000000      0.067032
    -67.39338      0.00000     63.78117        -0.056554     -0.000000      0.102224
    -24.21674      0.00000     22.91874        -0.981316      0.000000      0.938472
    -25.17104      2.37830     26.58839        -0.088898     -0.000000     -0.247939
    -25.01016      0.00000     23.66965        -0.119576     -0.000000     -0.305778
    -46.59849      0.00000     44.10086        -0.088600     -0.000000     -0.248726
    -46.75936      2.37830     47.01960        -0.088526      0.000000     -0.248782
    -68.34768      2.37830     67.45081         0.289370     -0.000000     -0.449917
    -22.08699      2.37830     23.66965        -0.119576     -0.000000     -0.305778
    -49.68253      0.00000     47.01960        -0.088526     -0.000000     -0.248782
    -49.84340      2.37830     49.93835        -0.088569      0.000000     -0.248769
    -59.09554      2.37830     58.69458        -0.088551     -0.000000     -0.248805
    -58.93467      0.00000     55.77584        -0.088577     -0.000000     -0.248744
    -71.27086      0.00000     67.45081         0.289370     -0.000000     -0.449917
    -68.18681      0.00000     64.53207        -0.066864     -0.000000     -0.262169
    -43.67531      2.37830     44.10086        -0.088600     -0.000000     -0.248726
    -65.26364      2.37830     64.53207        -0.066864     -0.000000     -0.262169
    -31.33913      2.37830     32.42588        -0.088407     -0.000000     -0.248987
    -65.10276      0.00000     61.61333        -0.087127      0.000000     -0.249334
    -31.17826      0.00000     29.50714        -0.088431      0.000000     -0.248963
    -34.26230      0.00000     32.42588        -0.088407     -0.000000     -0.248987
    -34.42317      2.37830     35.34462        -0.088429      0.000000     -0.248928
    -55.85063      0.00000     52.85709        -0.088566      0.000000     -0.248757
    -52.76658      0.00000     49.93835        -0.088569     -0.000000     -0.248769
    -37.34635      0.00000     35.34462        -0.088429      0.000000     -0.248928
    -37.50722      2.37830     38.26337        -0.088545     -0.000000     -0.248805
    -28.25508      2.37830     29.50714        -0.088431      0.000000     -0.248963
    -56.01150      2.37830     55.77584        -0.088577      0.000000     -0.248744
    -28.09421      0.00000     26.58839        -0.088898     -0.000000     -0.247939
    -40.43039      0.00000     38.26337        -0.088545      0.000000     -0.248805
    -40.59127      2.37830     41.18211        -0.088535      0.000000     -0.248754
    -62.17959      2.37830     61.61333        -0.087127      0.000000     -0.249334
    -62.01872      0.00000     58.69458        -0.088551     -0.000000     -0.248805
    -43.51444      0.00000     41.18211        -0.088535      0.000000     -0.248754
    -52.92745      2.37830     52.85709        -0.088566      0.000000     -0.248757
    -63.46688      0.00000     60.06512         0.095574     -0.000000      0.181366
    -57.45966      2.37830     57.14638         0.093887     -0.000000      0.182411
    -60.54370      2.37830     60.06512         0.095574      0.000000      0.181366
    -66.55092      0.00000     62.98387         0.130115      0.000000      0.157514
    -63.62775      2.37830     62.98387         0.130115      0.000000      0.157514
    -60.38283      0.00000     57.14638         0.093887      0.000000      0.182411
    -54.37561      2.37830     54.22763         0.094052     -0.000000      0.182425
    -42.03943      2.37830     42.55266         0.093851      0.000000      0.182714
    -51.29157      2.37830     51.30889         0.093800      0.000000      0.182645
    -23.37428      0.00000     22.12144         1.130350      0.000000     -0.702520
    -20.45111      2.37830     22.12144         1.130350     -0.000000     -0.702520
    -26.45833      0.00000     25.04019         0.120660      0.000000      0.171352
    -23.53515      2.37830     25.04019         0.120660     -0.000000      0.171352
    -29.54237      0.00000     27.95893         0.094573      0.000000      0.183281
    -26.61920      2.37830     27.95893         0.094573      0.000000      0.183281
    -32.62642      0.00000     30.87768         0.093792      0.000000      0.183161
    -29.70324      2.37830     30.87768         0.093792      0.000000      0.183161
    -35.71046      0.00000     33.79642         0.093981      0.000000      0.182917
    -32.78729      2.37830     33.79642         0.093981      0.000000      0.182917
    -38.79451      0.00000     36.71517         0.093763     -0.000000      0.182902
    -35.87134      2.37830     36.71517         0.093763     -0.000000      0.182902
    -41.87856      0.00000     39.63391         0.093911     -0.000000      0.182772
    -38.95538      2.37830     39.63391         0.093911     -0.000000      0.182772
    -44.96260      0.00000     42.55266         0.093851      0.000000      0.182714
    -69.63497      0.00000     65.90261         0.794447     -0.000000     -0.287403
    -48.04665      0.00000     45.47140         0.093844      0.000000      0.182684
    -45.12347      2.37830     45.47140         0.093844      0.000000      0.182684
    -51.13069      0.00000     48.39014         0.093942      0.000000      0.182608
    -48.20752      2.37830     48.39014         0.093942     -0.000000      0.182608
    -54.21474      0.00000     51.30889         0.093800     -0.000000      0.182645
    -57.29879      0.00000     54.22763         0.094052     -0.000000      0.182425
    -66.71180      2.37830     65.90261         0.794447      0.000000     -0.287403
 -----------------------------------------------------------------------------------
    total drift:                               19.919166      0.000000     21.048127


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.57088291 eV

  energy  without entropy=     -642.57088291  energy(sigma->0) =     -642.57088291
 


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


    POTLOK:  cpu time      1.3795: real time      1.3866


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


 writing wavefunctions
     LOOP+:  cpu time   2824.3073: real time   2847.4637
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -3.625321;  320.000000 electrons
         Band energy:-0.367009E+04;  BLOECHL correction:   -0.012275

 total amount of memory used by VASP MPI-rank0   687169. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     121890. kBytes
   fftplans  :      89950. kBytes
   grid      :     158965. kBytes
   one-center:         73. kBytes
   wavefun   :     286291. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2934.174
                            User time (sec):     2849.424
                          System time (sec):       84.750
                         Elapsed time (sec):     2958.603
  
                   Maximum memory used (kb):     1243124.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       426487
                          Major page faults:          103
                 Voluntary context switches:         1372
