 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  19:23:57
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.695-  35 1.09  67 1.16
   2  0.000  0.000  0.626-  38 1.09  50 1.16
   3  0.500  0.500  0.678-  39 1.09  49 1.16
   4  0.000  0.000  0.487-  32 1.09  66 1.16
   5  0.500  0.500  0.470-  34 1.09  65 1.16
   6  0.000  0.000  0.418-  33 1.09  62 1.16
   7  0.500  0.500  0.539-  25 1.09  69 1.16
   8  0.500  0.500  0.435-  40 1.09  63 1.16
   9  0.000  0.000  0.383-  41 1.09  60 1.16
  10  0.000  0.000  0.522-  30 1.09  68 1.16
  11  0.000  0.000  0.452-  43 1.09  64 1.16
  12  0.500  0.500  0.400-  44 1.09  61 1.16
  13  0.500  0.500  0.574-  27 1.09  55 1.16
  14  0.000  0.000  0.660-  48 1.09  52 1.16
  15  0.500  0.500  0.331-  36 1.09  57 1.16
  16  0.500  0.500  0.608-  37 1.09  53 1.16
  17  0.000  0.000  0.556-  29 1.09  70 1.16
  18  0.000  0.000  0.591-  26 1.09  71 1.16
  19  0.000  0.000  0.313-  47 1.09  56 1.16
  20  0.000  0.000  0.348-  45 1.09  58 1.16
  21  0.500  0.500  0.504-  28 1.09  54 1.16
  22  0.500  0.500  0.365-  46 1.09  59 1.16
  23  0.500  0.500  0.643-  31 1.09  51 1.16
  24  0.500  0.500  0.712-  42 1.09  72 1.16
  25  0.500  0.500  0.548-   7 1.09
  26  0.000  0.000  0.600-  18 1.09
  27  0.500  0.500  0.582-  13 1.09
  28  0.500  0.500  0.513-  21 1.09
  29  0.000  0.000  0.565-  17 1.09
  30  0.000  0.000  0.530-  10 1.09
  31  0.500  0.500  0.652-  23 1.09
  32  0.000  0.000  0.496-   4 1.09
  33  0.000  0.000  0.426-   6 1.09
  34  0.500  0.500  0.478-   5 1.09
  35  0.000  0.000  0.704-   1 1.09
  36  0.500  0.500  0.340-  15 1.09
  37  0.500  0.500  0.617-  16 1.09
  38  0.000  0.000  0.635-   2 1.09
  39  0.500  0.500  0.687-   3 1.09
  40  0.500  0.500  0.444-   8 1.09
  41  0.000  0.000  0.392-   9 1.09
  42  0.500  0.500  0.721-  24 1.09
  43  0.000  0.000  0.461-  11 1.09
  44  0.500  0.500  0.409-  12 1.09
  45  0.000  0.000  0.357-  20 1.09
  46  0.500  0.500  0.374-  22 1.09
  47  0.000  0.000  0.322-  19 1.09
  48  0.000  0.000  0.669-  14 1.09
  49  0.500  0.500  0.668-   3 1.16
  50  0.000  0.000  0.616-   2 1.16
  51  0.500  0.500  0.633-  23 1.16
  52  0.000  0.000  0.651-  14 1.16
  53  0.500  0.500  0.599-  16 1.16
  54  0.500  0.500  0.495-  21 1.16
  55  0.500  0.500  0.564-  13 1.16
  56  0.000  0.000  0.304-  19 1.16
  57  0.500  0.500  0.321-  15 1.16
  58  0.000  0.000  0.339-  20 1.16
  59  0.500  0.500  0.356-  22 1.16
  60  0.000  0.000  0.373-   9 1.16
  61  0.500  0.500  0.391-  12 1.16
  62  0.000  0.000  0.408-   6 1.16
  63  0.500  0.500  0.425-   8 1.16
  64  0.000  0.000  0.443-  11 1.16
  65  0.500  0.500  0.460-   5 1.16
  66  0.000  0.000  0.477-   4 1.16
  67  0.000  0.000  0.685-   1 1.16
  68  0.000  0.000  0.512-  10 1.16
  69  0.500  0.500  0.529-   7 1.16
  70  0.000  0.000  0.547-  17 1.16
  71  0.000  0.000  0.581-  18 1.16
  72  0.500  0.500  0.703-  24 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =    10.5307318983
 B/A-ratio  =     0.5551702521
 C/A-ratio  =     6.8123860031
 COS(alpha) =     0.0006985201
 COS(beta)  =     0.0052218821
 COS(gamma) =     0.8480317663
  
  Lattice vectors:
  
 A1 = (  -8.9303951725,  -5.5807128916,   0.0000000000)
 A2 = (  -5.8463490832,   0.0000000000,   0.0000000000)
 A3 = (  -0.0501114173,  -0.6267035612, -71.7366556429)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2340.5372

  direct lattice vectors                    reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -88.932097212-44.018999571 71.736655643     0.000000000  0.000000000  0.013939875

  length of vectors
     5.846349083  6.376181981122.444836562     0.248841019  0.210234001  0.013939875

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.694941434
     0.000000000  0.000000000  0.625584111
     0.500000000  0.500000000  0.677602103
     0.000000000  0.000000000  0.486869465
     0.500000000  0.500000000  0.469530134
     0.000000000  0.000000000  0.417512142
     0.500000000  0.500000000  0.538887457
     0.500000000  0.500000000  0.434851473
     0.000000000  0.000000000  0.382833481
     0.000000000  0.000000000  0.521548126
     0.000000000  0.000000000  0.452190804
     0.500000000  0.500000000  0.400172811
     0.500000000  0.500000000  0.573566119
     0.000000000  0.000000000  0.660262772
     0.500000000  0.500000000  0.330815489
     0.500000000  0.500000000  0.608244780
     0.000000000  0.000000000  0.556226788
     0.000000000  0.000000000  0.590905449
     0.000000000  0.000000000  0.313476158
     0.000000000  0.000000000  0.348154819
     0.500000000  0.500000000  0.504208796
     0.500000000  0.500000000  0.365494150
     0.500000000  0.500000000  0.642923441
     0.500000000  0.500000000  0.712280764
     0.500000000  0.500000000  0.547809196
     0.000000000  0.000000000  0.599827189
     0.500000000  0.500000000  0.582487858
     0.500000000  0.500000000  0.513130535
     0.000000000  0.000000000  0.565148527
     0.000000000  0.000000000  0.530469866
     0.500000000  0.500000000  0.651845181
     0.000000000  0.000000000  0.495791204
     0.000000000  0.000000000  0.426433881
     0.500000000  0.500000000  0.478451874
     0.000000000  0.000000000  0.703863173
     0.500000000  0.500000000  0.339737228
     0.500000000  0.500000000  0.617166519
     0.000000000  0.000000000  0.634505850
     0.500000000  0.500000000  0.686523842
     0.500000000  0.500000000  0.443773212
     0.000000000  0.000000000  0.391755220
     0.500000000  0.500000000  0.721202504
     0.000000000  0.000000000  0.461112543
     0.500000000  0.500000000  0.409094551
     0.000000000  0.000000000  0.357076559
     0.500000000  0.500000000  0.374415889
     0.000000000  0.000000000  0.322397897
     0.000000000  0.000000000  0.669184511
     0.500000000  0.500000000  0.668129080
     0.000000000  0.000000000  0.616111088
     0.500000000  0.500000000  0.633450419
     0.000000000  0.000000000  0.650789749
     0.500000000  0.500000000  0.598771757
     0.500000000  0.500000000  0.494735773
     0.500000000  0.500000000  0.564093096
     0.000000000  0.000000000  0.304003135
     0.500000000  0.500000000  0.321342466
     0.000000000  0.000000000  0.338681796
     0.500000000  0.500000000  0.356021127
     0.000000000  0.000000000  0.373360458
     0.500000000  0.500000000  0.390699789
     0.000000000  0.000000000  0.408039119
     0.500000000  0.500000000  0.425378450
     0.000000000  0.000000000  0.442717781
     0.500000000  0.500000000  0.460057111
     0.000000000  0.000000000  0.477396442
     0.000000000  0.000000000  0.685468411
     0.000000000  0.000000000  0.512075104
     0.500000000  0.500000000  0.529414434
     0.000000000  0.000000000  0.546753765
     0.000000000  0.000000000  0.581432426
     0.500000000  0.500000000  0.702807741

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72

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

 
 
 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 -0.018904989  0.030808985     0.200000000 -0.000000000  0.000000000
     0.000000000  0.035837715  0.021990715     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.013939875     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.013939875

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000 -0.000000      2.000000
 -0.400000  0.200000 -0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      2.000000
  0.400000  0.400000 -0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000 -0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209 -0.018905  0.030809      2.000000
  0.068419 -0.037810  0.061618      2.000000
  0.000000  0.035838  0.021991      2.000000
  0.034209  0.016933  0.052800      2.000000
  0.068419 -0.001972  0.083609      2.000000
 -0.068419  0.073648 -0.039627      2.000000
 -0.034209  0.054743 -0.008818      2.000000
  0.000000  0.071675  0.043981      2.000000
  0.034209  0.052770  0.074790      2.000000
  0.068419  0.033865  0.105599      2.000000
 -0.068419  0.109485 -0.017637      2.000000
 -0.034209  0.090580  0.013172      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=    160
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   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=  24424
   dimension x,y,z NGX =    60 NGY =   64 NGZ = 1200
   dimension x,y,z NGXF=   120 NGYF=  128 NGZF= 2400
   support grid    NGXF=   120 NGYF=  128 NGZF= 2400
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.69, 16.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.37, 32.59 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 15.60299.51*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 =     240.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.51       219.37
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.766255  1.448012  7.988619  0.587147
  Thomas-Fermi vector in A             =   1.866554
 
 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           40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2340.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -88.932097212-44.018999571 71.736655643     0.000000000  0.000000000  0.013939875

  length of vectors
     5.846349083  6.376181981122.444836562     0.248841019  0.210234001  0.013939875


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2340.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -88.932097212-44.018999571 71.736655643     0.000000000  0.000000000  0.013939875

  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 -0.01890499  0.03080898       0.080
   0.06841877 -0.03780998  0.06161797       0.080
   0.00000000  0.03583772  0.02199072       0.080
   0.03420938  0.01693273  0.05279970       0.080
   0.06841877 -0.00197226  0.08360869       0.080
  -0.06841877  0.07364769 -0.03962725       0.080
  -0.03420938  0.05474270 -0.00881827       0.080
   0.00000000  0.07167543  0.04398143       0.080
   0.03420938  0.05277044  0.07479042       0.080
   0.06841877  0.03386545  0.10559940       0.080
  -0.06841877  0.10948541 -0.01763654       0.080
  -0.03420938  0.09058042  0.01317245       0.080
 
 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       0.080
   0.40000000  0.20000000 -0.00000000       0.080
  -0.40000000  0.20000000 -0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.080
   0.40000000  0.40000000 -0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000 -0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.69494143
   0.00000000  0.00000000  0.62558411
   0.50000000  0.50000000  0.67760210
   0.00000000  0.00000000  0.48686947
   0.50000000  0.50000000  0.46953013
   0.00000000  0.00000000  0.41751214
   0.50000000  0.50000000  0.53888746
   0.50000000  0.50000000  0.43485147
   0.00000000  0.00000000  0.38283348
   0.00000000  0.00000000  0.52154813
   0.00000000  0.00000000  0.45219080
   0.50000000  0.50000000  0.40017281
   0.50000000  0.50000000  0.57356612
   0.00000000  0.00000000  0.66026277
   0.50000000  0.50000000  0.33081549
   0.50000000  0.50000000  0.60824478
   0.00000000  0.00000000  0.55622679
   0.00000000  0.00000000  0.59090545
   0.00000000  0.00000000  0.31347616
   0.00000000  0.00000000  0.34815482
   0.50000000  0.50000000  0.50420880
   0.50000000  0.50000000  0.36549415
   0.50000000  0.50000000  0.64292344
   0.50000000  0.50000000  0.71228076
   0.50000000  0.50000000  0.54780920
   0.00000000  0.00000000  0.59982719
   0.50000000  0.50000000  0.58248786
   0.50000000  0.50000000  0.51313053
   0.00000000  0.00000000  0.56514853
   0.00000000  0.00000000  0.53046987
   0.50000000  0.50000000  0.65184518
   0.00000000  0.00000000  0.49579120
   0.00000000  0.00000000  0.42643388
   0.50000000  0.50000000  0.47845187
   0.00000000  0.00000000  0.70386317
   0.50000000  0.50000000  0.33973723
   0.50000000  0.50000000  0.61716652
   0.00000000  0.00000000  0.63450585
   0.50000000  0.50000000  0.68652384
   0.50000000  0.50000000  0.44377321
   0.00000000  0.00000000  0.39175522
   0.50000000  0.50000000  0.72120250
   0.00000000  0.00000000  0.46111254
   0.50000000  0.50000000  0.40909455
   0.00000000  0.00000000  0.35707656
   0.50000000  0.50000000  0.37441589
   0.00000000  0.00000000  0.32239790
   0.00000000  0.00000000  0.66918451
   0.50000000  0.50000000  0.66812908
   0.00000000  0.00000000  0.61611109
   0.50000000  0.50000000  0.63345042
   0.00000000  0.00000000  0.65078975
   0.50000000  0.50000000  0.59877176
   0.50000000  0.50000000  0.49473577
   0.50000000  0.50000000  0.56409310
   0.00000000  0.00000000  0.30400314
   0.50000000  0.50000000  0.32134247
   0.00000000  0.00000000  0.33868180
   0.50000000  0.50000000  0.35602113
   0.00000000  0.00000000  0.37336046
   0.50000000  0.50000000  0.39069979
   0.00000000  0.00000000  0.40803912
   0.50000000  0.50000000  0.42537845
   0.00000000  0.00000000  0.44271778
   0.50000000  0.50000000  0.46005711
   0.00000000  0.00000000  0.47739644
   0.00000000  0.00000000  0.68546841
   0.00000000  0.00000000  0.51207510
   0.50000000  0.50000000  0.52941443
   0.00000000  0.00000000  0.54675377
   0.00000000  0.00000000  0.58143243
   0.50000000  0.50000000  0.70280774
 
 position of ions in cartesian coordinates  (Angst):
 -61.80259913-30.59062667 49.85277432
 -55.63450695-27.53758670 44.87731193
 -55.79537850-27.03701023 48.60890872
 -43.29832260-21.43150677 34.92638716
 -37.29110197-17.87789034 33.68252156
 -37.13023042-18.37846681 29.95092477
 -43.45919414-20.93093030 38.65798395
 -34.20705588-16.35137035 31.19479037
 -34.04618433-16.85194683 27.46319358
 -46.38236869-22.95802676 37.41411835
 -40.21427651-19.90498679 32.43865597
 -31.12300979-14.82485037 28.70705918
 -46.54324023-22.45745028 41.14571514
 -58.71855304-29.06410669 47.36504312
 -24.95491761-11.77181041 23.73159679
 -49.62728632-23.98397027 43.63344633
 -49.46641477-24.48454674 39.90184954
 -52.55046086-26.01106672 42.38958074
 -27.87809215-13.79890686 22.48773119
 -30.96213824-15.32542684 24.97546239
 -40.37514805-19.40441032 36.17025275
 -28.03896370-13.29833039 26.21932798
 -52.71133241-25.51049025 46.12117753
 -58.87942459-28.56353021 51.09663991
 -44.25262312-21.32365633 39.29799968
 -53.34388984-26.40379275 43.02959647
 -47.33666921-22.85017632 41.78573087
 -41.16857703-19.79713635 36.81026848
 -50.25984375-24.87727277 40.54186527
 -47.17579766-23.35075279 38.05413408
 -53.50476139-25.90321628 46.76119326
 -44.09175157-21.82423281 35.56640289
 -37.92365939-18.77119284 30.59094050
 -38.08453094-18.27061637 34.32253729
 -62.59602811-30.98335270 50.49279005
 -25.74834658-12.16453644 24.37161252
 -50.42071530-24.37669630 44.27346206
 -56.42793593-27.93031274 45.51732766
 -56.58880748-27.42973626 49.24892445
 -35.00048485-16.74409639 31.83480610
 -34.83961330-17.24467286 28.10320931
 -59.67285357-28.95625625 51.73665564
 -41.00770548-20.29771282 33.07867170
 -31.91643876-15.21757640 29.34707491
 -31.75556721-15.71815288 25.61547812
 -28.83239267-13.69105642 26.85934371
 -28.67152112-14.19163289 23.12774692
 -59.51198202-29.45683272 48.00505885
 -54.95292271-26.62001724 47.92934574
 -54.79205116-27.12059371 44.19774895
 -51.86887662-25.09349726 45.44161455
 -57.87609725-28.64711370 46.68548014
 -48.78483053-23.56697728 42.95388335
 -39.53269226-18.98741733 35.49068977
 -45.70078444-22.04045729 40.46615216
 -27.03563636-13.38191387 21.80816821
 -24.11246182-11.35481742 23.05203381
 -30.11968245-14.90843385 24.29589940
 -27.19650790-12.88133740 25.53976500
 -33.20372854-16.43495384 26.78363060
 -30.28055399-14.40785738 28.02749619
 -36.28777462-17.96147382 29.27136179
 -33.36460008-15.93437736 30.51522739
 -39.37182071-19.48799380 31.75909298
 -36.44864617-17.46089735 33.00295858
 -42.45586680-21.01451378 34.24682418
 -60.96014334-30.17363368 49.17321133
 -45.53991289-22.54103377 36.73455537
 -42.61673835-20.51393731 37.97842097
 -48.62395898-24.06755375 39.22228656
 -51.70800507-25.59407373 41.71001776
 -58.03696880-28.14653722 50.41707693
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  143607
 k-point   2 :   0.2000-0.0000-0.0000  plane waves:  143542
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  143565
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  143518
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  143571
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  143499
 k-point   7 :  -0.4000 0.2000-0.0000  plane waves:  143474
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  143524
 k-point   9 :   0.0000 0.4000-0.0000  plane waves:  143489
 k-point  10 :   0.2000 0.4000-0.0000  plane waves:  143355
 k-point  11 :   0.4000 0.4000-0.0000  plane waves:  143420
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  143379
 k-point  13 :  -0.2000 0.4000-0.0000  plane waves:  143424

 maximum and minimum number of plane-waves per node :     35952    35778

 maximum number of plane-waves:    143607
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   15   IZMAX=  299
   IXMIN=  -14   IYMIN=  -15   IZMIN= -299


 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   778424. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     130802. kBytes
   fftplans  :     114701. kBytes
   grid      :     203480. kBytes
   one-center:         55. kBytes
   wavefun   :     299386. kBytes
 
     INWAV:  cpu time     14.3808: real time     14.4712
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 31   NGZ =599
  (NGX  =120   NGY  =128   NGZ  =***)
  gives a total of 538501 points

 initial charge density was supplied:
 number of electron     240.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1909 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0037: real time      0.0037


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




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


    POTLOK:  cpu time      1.7599: real time      1.7698
    SETDIJ:  cpu time      0.0116: real time      0.0120
     EDDAV:  cpu time    166.5997: real time    168.0495
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      8.3674: real time      8.4400
    MIXING:  cpu time      0.0603: real time      0.0608
    --------------------------------------------
      LOOP:  cpu time    176.8021: real time    178.3354

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) :-0.4763832E+03  (-0.7546993E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0657228 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.964824      0.477562     -0.778270 electrons x Angstroem
 Tr[quadrupol]     -2078.138217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113016 eV
 added-field ion interaction         27.265782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10904E-01    rms(broyden)= 0.10904E-01
  rms(prec ) = 0.12341E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.72033209
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.24275604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25743591
  PAW double counting   =     21637.47670450   -21687.38425102
  entropy T*S    EENTRO =        -0.00673880
  eigenvalues    EBANDS =     -2854.65325317
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38316427 eV

  energy without entropy =     -476.37642546  energy(sigma->0) =     -476.37979487


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




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


    POTLOK:  cpu time      1.7437: real time      1.7590
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time    183.9758: real time    185.6022
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      8.3783: real time      8.4360
    MIXING:  cpu time      0.0605: real time      0.0608
    --------------------------------------------
      LOOP:  cpu time    194.1689: real time    195.8686

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.4153946E-01  (-0.1995758E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0294014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.975002      0.482600     -0.786480 electrons x Angstroem
 Tr[quadrupol]     -2078.321288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.115413 eV
 added-field ion interaction         27.553412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25897E+00    rms(broyden)= 0.25897E+00
  rms(prec ) = 0.32172E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0344
  0.0344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.00556555
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.93509530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.27392554
  PAW double counting   =     21638.50486046   -21688.41422135
  entropy T*S    EENTRO =        -0.01114506
  eigenvalues    EBANDS =     -2854.29795584
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.42470373 eV

  energy without entropy =     -476.41355867  energy(sigma->0) =     -476.41913120


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




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


    POTLOK:  cpu time      1.7431: real time      1.7531
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time    175.4155: real time    176.9145
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      8.4153: real time      8.4708
    MIXING:  cpu time      0.0632: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time    185.6484: real time    187.2134

 eigenvalue-minimisations  :  5528
 total energy-change (2. order) : 0.4167807E-01  (-0.3405393E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0647988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.965336      0.477815     -0.778683 electrons x Angstroem
 Tr[quadrupol]     -2078.245469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113136 eV
 added-field ion interaction         27.280250 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70238E-02    rms(broyden)= 0.70118E-02
  rms(prec ) = 0.83369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4755
  0.9201  0.0310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.73468061
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.54491049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25922927
  PAW double counting   =     21637.60322631   -21687.51144568
  entropy T*S    EENTRO =        -0.00677558
  eigenvalues    EBANDS =     -2854.36639235
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38302566 eV

  energy without entropy =     -476.37625008  energy(sigma->0) =     -476.37963787


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




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


    POTLOK:  cpu time      1.7365: real time      1.7459
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    163.4606: real time    164.8420
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      8.3901: real time      8.4543
    MIXING:  cpu time      0.0628: real time      0.0632
    --------------------------------------------
      LOOP:  cpu time    173.6602: real time    175.1156

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.7817186E-04  (-0.2762175E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0633265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.966176      0.478231     -0.779362 electrons x Angstroem
 Tr[quadrupol]     -2078.332906

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113333 eV
 added-field ion interaction         27.304011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46224E-02    rms(broyden)= 0.46220E-02
  rms(prec ) = 0.58895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  0.0310  0.9762  0.6886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.75824422
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.74884570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25839381
  PAW double counting   =     21637.64744009   -21687.55552248
  entropy T*S    EENTRO =        -0.00745741
  eigenvalues    EBANDS =     -2854.18471864
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38310383 eV

  energy without entropy =     -476.37564642  energy(sigma->0) =     -476.37937513


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




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


    POTLOK:  cpu time      1.7361: real time      1.7494
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time    163.6585: real time    165.0484
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      8.3954: real time      8.4549
    MIXING:  cpu time      0.0630: real time      0.0634
    --------------------------------------------
      LOOP:  cpu time    173.8641: real time    175.3272

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) :-0.2080605E-03  (-0.4215855E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0672320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963723      0.477017     -0.777383 electrons x Angstroem
 Tr[quadrupol]     -2078.317390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112758 eV
 added-field ion interaction         27.234681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22395E-01    rms(broyden)= 0.22394E-01
  rms(prec ) = 0.27634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5539
  1.2963  0.0310  0.6347  0.2536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.68948899
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.71515769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25713969
  PAW double counting   =     21637.52597593   -21687.43383262
  entropy T*S    EENTRO =        -0.00595081
  eigenvalues    EBANDS =     -2854.15033763
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38331189 eV

  energy without entropy =     -476.37736108  energy(sigma->0) =     -476.38033649


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




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


    POTLOK:  cpu time      1.7361: real time      1.7453
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    143.4343: real time    144.6371
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      8.3499: real time      8.4186
    MIXING:  cpu time      0.0656: real time      0.0661
    --------------------------------------------
      LOOP:  cpu time    153.5962: real time    154.8774

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.1068618E-03  (-0.1016642E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0668283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963924      0.477117     -0.777545 electrons x Angstroem
 Tr[quadrupol]     -2078.344706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112805 eV
 added-field ion interaction         27.240373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19324E-01    rms(broyden)= 0.19324E-01
  rms(prec ) = 0.23855E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  1.7288  0.0310  0.8614  0.4918  0.4918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.69513396
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.78230003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25700757
  PAW double counting   =     21637.53713951   -21687.44503008
  entropy T*S    EENTRO =        -0.00607030
  eigenvalues    EBANDS =     -2854.08844792
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38320503 eV

  energy without entropy =     -476.37713473  energy(sigma->0) =     -476.38016988


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




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


    POTLOK:  cpu time      1.7320: real time      1.7433
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time    142.7408: real time    143.9527
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      8.3969: real time      8.4546
    MIXING:  cpu time      0.0654: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time    152.9466: real time    154.2278

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) : 0.2023900E-03  (-0.9897768E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0649902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.964867      0.477583     -0.778305 electrons x Angstroem
 Tr[quadrupol]     -2078.424045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113026 eV
 added-field ion interaction         27.267008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68011E-02    rms(broyden)= 0.68010E-02
  rms(prec ) = 0.84478E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  1.7628  1.2149  0.0310  0.6804  0.4733  0.4733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.72154826
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.98247147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25758206
  PAW double counting   =     21637.58087506   -21687.48887599
  entropy T*S    EENTRO =        -0.00677756
  eigenvalues    EBANDS =     -2853.91424525
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38300264 eV

  energy without entropy =     -476.37622508  energy(sigma->0) =     -476.37961386


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




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


    POTLOK:  cpu time      1.7338: real time      1.7429
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    134.6283: real time    135.7584
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      8.3372: real time      8.4010
    MIXING:  cpu time      0.0678: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time    144.7772: real time    145.9804

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.6245544E-05  (-0.8529287E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0649182 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.964684      0.477493     -0.778158 electrons x Angstroem
 Tr[quadrupol]     -2078.474367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112983 eV
 added-field ion interaction         27.261845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61769E-02    rms(broyden)= 0.61769E-02
  rms(prec ) = 0.77415E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8827
  2.0113  1.4734  0.0310  0.8361  0.8361  0.4957  0.4957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.71642829
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.11244431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25737378
  PAW double counting   =     21637.58939018   -21687.49728685
  entropy T*S    EENTRO =        -0.00683281
  eigenvalues    EBANDS =     -2853.77898693
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38299640 eV

  energy without entropy =     -476.37616359  energy(sigma->0) =     -476.37957999


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




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


    POTLOK:  cpu time      1.7283: real time      1.7408
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    120.9317: real time    121.9153
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      8.3470: real time      8.4169
    MIXING:  cpu time      0.0688: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time    131.0865: real time    132.1531

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.1269046E-04  (-0.1177844E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0655007 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963959      0.477134     -0.777573 electrons x Angstroem
 Tr[quadrupol]     -2078.532167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112813 eV
 added-field ion interaction         27.241349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98636E-02    rms(broyden)= 0.98636E-02
  rms(prec ) = 0.12340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9416
  2.4836  1.5053  0.0310  0.9148  0.8394  0.7501  0.5043  0.5043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.69610130
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.26552663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25677340
  PAW double counting   =     21637.58134296   -21687.48914289
  entropy T*S    EENTRO =        -0.00661593
  eigenvalues    EBANDS =     -2853.60530355
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38300909 eV

  energy without entropy =     -476.37639315  energy(sigma->0) =     -476.37970112


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




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


    POTLOK:  cpu time      1.7297: real time      1.7439
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    115.6435: real time    116.5808
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      8.3513: real time      8.4065
    MIXING:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time    125.8061: real time    126.8132

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.2146486E-04  (-0.2102358E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0649055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.964108      0.477207     -0.777693 electrons x Angstroem
 Tr[quadrupol]     -2078.570931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112848 eV
 added-field ion interaction         27.245548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60224E-02    rms(broyden)= 0.60224E-02
  rms(prec ) = 0.75754E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9830
  2.9135  1.4095  1.4095  0.0310  0.8271  0.8271  0.4942  0.4942  0.4406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.70026543
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.36569037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25680634
  PAW double counting   =     21637.59341166   -21687.50121771
  entropy T*S    EENTRO =        -0.00685114
  eigenvalues    EBANDS =     -2853.50907410
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38298762 eV

  energy without entropy =     -476.37613648  energy(sigma->0) =     -476.37956205


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




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


    POTLOK:  cpu time      1.7205: real time      1.7291
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time    109.8058: real time    110.7139
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      8.3651: real time      8.4265
    MIXING:  cpu time      0.0744: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time    119.9784: real time    120.9571

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2470713E-04  (-0.5886046E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0656188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963380      0.476847     -0.777106 electrons x Angstroem
 Tr[quadrupol]     -2078.605889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112678 eV
 added-field ion interaction         27.224981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10509E-01    rms(broyden)= 0.10509E-01
  rms(prec ) = 0.13154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1072
  3.6550  1.9355  1.1936  1.1936  0.0310  0.8379  0.8379  0.4919  0.4919  0.4036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.67986881
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.46004924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25625834
  PAW double counting   =     21637.55175185   -21687.45950619
  entropy T*S    EENTRO =        -0.00657475
  eigenvalues    EBANDS =     -2853.39412341
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38301233 eV

  energy without entropy =     -476.37643758  energy(sigma->0) =     -476.37972495


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




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


    POTLOK:  cpu time      1.7195: real time      1.7284
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    114.3636: real time    115.3566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      8.4102: real time      8.4712
    MIXING:  cpu time      0.0742: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time    124.5791: real time    125.6430

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.2392375E-04  (-0.4472304E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0650002 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963407      0.476861     -0.777128 electrons x Angstroem
 Tr[quadrupol]     -2078.661498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112684 eV
 added-field ion interaction         27.225751 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64403E-02    rms(broyden)= 0.64403E-02
  rms(prec ) = 0.80959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1653
  4.0413  2.0974  0.0310  1.3387  1.3387  0.8632  0.8670  0.8670  0.4922  0.4922
  0.3892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.68063279
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.60365260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25610569
  PAW double counting   =     21637.54073686   -21687.44849204
  entropy T*S    EENTRO =        -0.00682066
  eigenvalues    EBANDS =     -2853.25086071
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38298840 eV

  energy without entropy =     -476.37616775  energy(sigma->0) =     -476.37957808


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




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


    POTLOK:  cpu time      1.7119: real time      1.7243
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    110.1323: real time    111.0896
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      8.3777: real time      8.4436
    MIXING:  cpu time      0.0772: real time      0.0776
    --------------------------------------------
      LOOP:  cpu time    120.3097: real time    121.3457

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.7664326E-05  (-0.9287690E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0649620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963052      0.476685     -0.776842 electrons x Angstroem
 Tr[quadrupol]     -2078.717157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112601 eV
 added-field ion interaction         27.215724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62457E-02    rms(broyden)= 0.62457E-02
  rms(prec ) = 0.78296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2894
  5.0055  2.0796  2.0796  1.1965  1.1965  0.0310  0.8618  0.8618  0.7859  0.4922
  0.4922  0.3904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.67068836
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.75068463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25568903
  PAW double counting   =     21637.50906853   -21687.41679344
  entropy T*S    EENTRO =        -0.00683769
  eigenvalues    EBANDS =     -2853.09348849
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38299607 eV

  energy without entropy =     -476.37615838  energy(sigma->0) =     -476.37957722


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




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


    POTLOK:  cpu time      1.6957: real time      1.7049
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time    115.1369: real time    116.0746
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      8.3652: real time      8.4261
    MIXING:  cpu time      0.0808: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time    125.2941: real time    126.3026

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.2860958E-04  (-0.2354092E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0640689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963006      0.476662     -0.776804 electrons x Angstroem
 Tr[quadrupol]     -2078.808455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112590 eV
 added-field ion interaction         27.214413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73239E-03    rms(broyden)= 0.73231E-03
  rms(prec ) = 0.94274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3596
  6.1893  2.2408  2.2408  1.2196  1.0607  1.0607  0.0310  0.8187  0.8187  0.4925
  0.4925  0.6242  0.3858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.66938882
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.98594818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25507667
  PAW double counting   =     21637.47394685   -21687.38164130
  entropy T*S    EENTRO =        -0.00718030
  eigenvalues    EBANDS =     -2852.85602950
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38302468 eV

  energy without entropy =     -476.37584438  energy(sigma->0) =     -476.37943453


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




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


    POTLOK:  cpu time      1.6837: real time      1.6951
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time    118.7345: real time    119.7853
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      8.3898: real time      8.4454
    MIXING:  cpu time      0.0825: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time    128.9068: real time    130.0252

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.3700359E-05  (-0.8083382E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0644712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962596      0.476459     -0.776474 electrons x Angstroem
 Tr[quadrupol]     -2078.831436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112495 eV
 added-field ion interaction         27.202842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31703E-02    rms(broyden)= 0.31703E-02
  rms(prec ) = 0.39649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5041
  7.9603  2.4656  2.4656  0.0310  1.1685  1.1685  1.2845  0.4926  0.4926  0.8274
  0.8127  0.8127  0.6889  0.3866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.65791306
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.04980752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25461676
  PAW double counting   =     21637.44653106   -21687.35421878
  entropy T*S    EENTRO =        -0.00702741
  eigenvalues    EBANDS =     -2852.78039041
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38302098 eV

  energy without entropy =     -476.37599356  energy(sigma->0) =     -476.37950727


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




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


    POTLOK:  cpu time      1.6899: real time      1.6990
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    112.2137: real time    113.1235
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      8.3658: real time      8.4240
    MIXING:  cpu time      0.0855: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time    122.3682: real time    123.3461

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.2606348E-04  (-0.1171738E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0639701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962597      0.476460     -0.776474 electrons x Angstroem
 Tr[quadrupol]     -2078.868423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112495 eV
 added-field ion interaction         27.202858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15033E-03    rms(broyden)= 0.15023E-03
  rms(prec ) = 0.22995E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7181
 10.9198  2.7648  2.7648  1.3057  1.3057  0.0310  1.2692  0.9883  0.8880  0.8880
  0.4924  0.4924  0.7516  0.3853  0.5253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.65792919
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.14773583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25427485
  PAW double counting   =     21637.43869932   -21687.34640874
  entropy T*S    EENTRO =        -0.00721313
  eigenvalues    EBANDS =     -2852.68195496
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38304704 eV

  energy without entropy =     -476.37583391  energy(sigma->0) =     -476.37944048


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




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


    POTLOK:  cpu time      1.6911: real time      1.7000
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time    114.7855: real time    115.7563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      8.3810: real time      8.4402
    MIXING:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time    124.9617: real time    126.0016

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.2024259E-05  (-0.8649036E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0642646 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962281      0.476303     -0.776219 electrons x Angstroem
 Tr[quadrupol]     -2078.877185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112421 eV
 added-field ion interaction         27.193924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18244E-02    rms(broyden)= 0.18244E-02
  rms(prec ) = 0.22883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8674
 13.4397  2.8137  2.8137  1.7761  1.2991  1.2991  0.0310  1.1380  0.4923  0.4923
  0.9094  0.8261  0.8261  0.8269  0.3850  0.5092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.64906921
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.17981577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25401284
  PAW double counting   =     21637.43618523   -21687.34391751
  entropy T*S    EENTRO =        -0.00710384
  eigenvalues    EBANDS =     -2852.64083744
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38304502 eV

  energy without entropy =     -476.37594118  energy(sigma->0) =     -476.37949310


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




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


    POTLOK:  cpu time      1.6949: real time      1.7035
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time    114.5672: real time    115.5421
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      8.4103: real time      8.4771
    MIXING:  cpu time      0.0926: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time    124.7788: real time    125.8296

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.2815343E-04  (-0.9305730E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0637983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962319      0.476322     -0.776250 electrons x Angstroem
 Tr[quadrupol]     -2078.888183

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112430 eV
 added-field ion interaction         27.194991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10723E-02    rms(broyden)= 0.10723E-02
  rms(prec ) = 0.13180E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0888
 16.8888  3.1627  3.1627  2.2157  1.4352  1.2485  1.2485  0.0310  0.9644  0.9644
  0.4924  0.4924  0.8033  0.8033  0.7444  0.3845  0.4669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.65012743
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.21826188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25393757
  PAW double counting   =     21637.44868030   -21687.35643976
  entropy T*S    EENTRO =        -0.00727458
  eigenvalues    EBANDS =     -2852.60320452
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38307317 eV

  energy without entropy =     -476.37579859  energy(sigma->0) =     -476.37943588


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




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


    POTLOK:  cpu time      1.6986: real time      1.7090
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time    118.6175: real time    119.6091
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      8.3397: real time      8.3946
    MIXING:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time    128.7648: real time    129.8222

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.8897452E-05  (-0.5911639E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0639174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962113      0.476220     -0.776084 electrons x Angstroem
 Tr[quadrupol]     -2078.886971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112382 eV
 added-field ion interaction         27.189192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47346E-03    rms(broyden)= 0.47346E-03
  rms(prec ) = 0.56568E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0050
 16.8761  3.6366  2.5006  2.5006  1.3315  1.3315  1.4024  0.0310  0.9331  0.9331
  0.4924  0.4924  0.7871  0.7871  0.7378  0.3844  0.4803  0.4519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.64437600
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.22838388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25383171
  PAW double counting   =     21637.45480317   -21687.36257367
  entropy T*S    EENTRO =        -0.00723486
  eigenvalues    EBANDS =     -2852.58724501
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38306427 eV

  energy without entropy =     -476.37582942  energy(sigma->0) =     -476.37944684


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




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


    POTLOK:  cpu time      1.7001: real time      1.7090
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    113.8428: real time    114.7557
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      8.4660: real time      8.5230
    MIXING:  cpu time      0.1017: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time    124.1207: real time    125.1001

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2083903E-05  (-0.2106588E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0639290 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962044      0.476186     -0.776028 electrons x Angstroem
 Tr[quadrupol]     -2078.877506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112365 eV
 added-field ion interaction         27.187230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40254E-03    rms(broyden)= 0.40254E-03
  rms(prec ) = 0.48352E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0742
 17.7884  4.2765  2.4862  2.4862  1.5496  1.5496  1.3889  0.0310  0.9967  0.9967
  0.4924  0.4924  0.8537  0.8537  0.7897  0.7897  0.7381  0.3845  0.4653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.64243038
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.21708837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25385581
  PAW double counting   =     21637.46445261   -21687.37222520
  entropy T*S    EENTRO =        -0.00723309
  eigenvalues    EBANDS =     -2852.59661660
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38306219 eV

  energy without entropy =     -476.37582910  energy(sigma->0) =     -476.37944565


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




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


    POTLOK:  cpu time      1.6988: real time      1.7080
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    108.0983: real time    108.9900
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      8.3656: real time      8.4208
    MIXING:  cpu time      0.1047: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time    118.2773: real time    119.2345

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1785022E-05  (-0.2955392E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0639269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961987      0.476158     -0.775983 electrons x Angstroem
 Tr[quadrupol]     -2078.857641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112352 eV
 added-field ion interaction         27.185630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39294E-03    rms(broyden)= 0.39294E-03
  rms(prec ) = 0.47819E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1971
 20.1360  5.1451  2.3097  2.3097  1.8072  1.8072  1.4651  0.0310  1.1366  0.9876
  0.9876  0.4924  0.4924  0.8311  0.8311  0.8150  0.8150  0.6943  0.3845  0.4633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.64084366
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.18876604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25392843
  PAW double counting   =     21637.47375120   -21687.38152336
  entropy T*S    EENTRO =        -0.00723564
  eigenvalues    EBANDS =     -2852.62342090
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38306040 eV

  energy without entropy =     -476.37582476  energy(sigma->0) =     -476.37944258


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




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


    POTLOK:  cpu time      1.6957: real time      1.7080
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    106.5904: real time    107.5168
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      8.4062: real time      8.4733
    MIXING:  cpu time      0.1125: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time    116.8180: real time    117.8246

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.5475427E-05  (-0.3254206E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0639607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961903      0.476116     -0.775915 electrons x Angstroem
 Tr[quadrupol]     -2078.841915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112333 eV
 added-field ion interaction         27.183259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24590E-03    rms(broyden)= 0.24590E-03
  rms(prec ) = 0.29887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1809
 20.4655  5.5180  2.1180  2.1180  2.1545  2.1545  0.0310  1.4540  1.0829  1.0829
  0.4924  0.4924  0.9854  0.9854  0.7565  0.7565  0.7653  0.7686  0.7686  0.3845
  0.4647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.63849178
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.17245326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25387938
  PAW double counting   =     21637.47734673   -21687.38511248
  entropy T*S    EENTRO =        -0.00722597
  eigenvalues    EBANDS =     -2852.63734337
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38305493 eV

  energy without entropy =     -476.37582896  energy(sigma->0) =     -476.37944194


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




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


    POTLOK:  cpu time      1.6958: real time      1.7105
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    106.5465: real time    107.4938
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      8.4139: real time      8.4699
    MIXING:  cpu time      0.1113: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    116.7801: real time    117.7987

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.2629149E-05  (-0.1048260E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0638983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961922      0.476125     -0.775930 electrons x Angstroem
 Tr[quadrupol]     -2078.824911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112337 eV
 added-field ion interaction         27.183779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57699E-03    rms(broyden)= 0.57699E-03
  rms(prec ) = 0.70974E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3179
 22.0715  6.6227  2.9777  2.3809  2.3809  1.8796  1.4615  1.4615  0.0310  1.0862
  1.0862  0.4924  0.4924  0.8953  0.8953  0.7805  0.7805  0.8011  0.8011  0.7656
  0.3845  0.4646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.63900790
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.15086180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25386909
  PAW double counting   =     21637.47198554   -21687.37974993
  entropy T*S    EENTRO =        -0.00724745
  eigenvalues    EBANDS =     -2852.65942317
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38305756 eV

  energy without entropy =     -476.37581010  energy(sigma->0) =     -476.37943383


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




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


    POTLOK:  cpu time      1.6943: real time      1.7074
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time    103.9558: real time    104.8303
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      8.3890: real time      8.4439
    MIXING:  cpu time      0.1193: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time    114.1697: real time    115.1128

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.2075027E-05  (-0.3000155E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0639176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961891      0.476110     -0.775905 electrons x Angstroem
 Tr[quadrupol]     -2078.788192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112330 eV
 added-field ion interaction         27.182904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46003E-03    rms(broyden)= 0.46003E-03
  rms(prec ) = 0.56961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3613
 23.2084  7.3259  3.2265  2.4043  2.4043  1.8287  1.6546  1.6546  0.0310  1.0504
  1.0504  0.4924  0.4924  0.8156  0.8156  0.8883  0.8883  0.8795  0.8795  0.7642
  0.7057  0.3845  0.4645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.63814000
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.10109201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25383886
  PAW double counting   =     21637.47150418   -21687.37925784
  entropy T*S    EENTRO =        -0.00724194
  eigenvalues    EBANDS =     -2852.70830898
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38305548 eV

  energy without entropy =     -476.37581354  energy(sigma->0) =     -476.37943451


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




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


    POTLOK:  cpu time      1.6986: real time      1.7073
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    110.6913: real time    111.6087
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      8.3750: real time      8.4308
    MIXING:  cpu time      0.1226: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time    120.8975: real time    121.8799

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.4514346E-05  (-0.8953206E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0638218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961930      0.476129     -0.775936 electrons x Angstroem
 Tr[quadrupol]     -2078.759960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112339 eV
 added-field ion interaction         27.183999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10255E-02    rms(broyden)= 0.10255E-02
  rms(prec ) = 0.12694E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3892
 24.2608  7.5202  3.7964  2.5657  2.5657  1.7370  1.6332  1.6332  0.0310  1.1348
  1.1348  1.0794  0.4924  0.4924  0.8901  0.8901  0.8699  0.8699  0.7781  0.7781
  0.7401  0.3845  0.4647  0.5993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.63922612
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.06290052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25382585
  PAW double counting   =     21637.46792427   -21687.37568077
  entropy T*S    EENTRO =        -0.00727559
  eigenvalues    EBANDS =     -2852.74754162
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38306000 eV

  energy without entropy =     -476.37578441  energy(sigma->0) =     -476.37942220


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




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


    POTLOK:  cpu time      1.6994: real time      1.7079
    SETDIJ:  cpu time      0.0099: real time      0.0100
     EDDAV:  cpu time    104.0204: real time    104.8899
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      8.4123: real time      8.4756
    MIXING:  cpu time      0.1300: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time    114.2734: real time    115.2154

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.2888413E-05  (-0.1145316E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0638493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961895      0.476112     -0.775908 electrons x Angstroem
 Tr[quadrupol]     -2078.727066

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112331 eV
 added-field ion interaction         27.183033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91057E-03    rms(broyden)= 0.91057E-03
  rms(prec ) = 0.11252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5075
 25.4840  9.0132  4.9580  2.5548  2.5548  1.9098  1.9098  1.5112  1.5112  0.0310
  1.1219  1.1219  0.4924  0.4924  0.8210  0.8210  0.3845  0.8948  0.8948  0.8753
  0.4646  0.7257  0.7257  0.7073  0.7073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.63826862
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.02059684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25375845
  PAW double counting   =     21637.46643009   -21687.37418513
  entropy T*S    EENTRO =        -0.00726780
  eigenvalues    EBANDS =     -2852.78882676
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38305711 eV

  energy without entropy =     -476.37578931  energy(sigma->0) =     -476.37942321


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




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


    POTLOK:  cpu time      1.6999: real time      1.7087
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    103.8860: real time    104.7660
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      8.2112: real time      8.4802
    MIXING:  cpu time      0.1331: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    113.9421: real time    115.1004

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.2319146E-05  (-0.1675829E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0637935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961910      0.476120     -0.775920 electrons x Angstroem
 Tr[quadrupol]     -2078.673726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112334 eV
 added-field ion interaction         27.183451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12657E-02    rms(broyden)= 0.12657E-02
  rms(prec ) = 0.15664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5608
 26.3938 10.3705  5.0860  2.4236  2.4236  2.3775  2.0281  1.5455  1.5455  0.0310
  1.2307  1.2307  0.8836  0.8836  0.4924  0.4924  0.9079  0.9079  0.7556  0.7556
  0.8172  0.8172  0.3845  0.7200  0.4647  0.6129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.63868226
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.94964976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25369409
  PAW double counting   =     21637.46110103   -21687.36886533
  entropy T*S    EENTRO =        -0.00728808
  eigenvalues    EBANDS =     -2852.86009590
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38305943 eV

  energy without entropy =     -476.37577135  energy(sigma->0) =     -476.37941539


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




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


    POTLOK:  cpu time      1.7062: real time      1.7166
    SETDIJ:  cpu time      0.0329: real time      0.0330
     EDDAV:  cpu time    108.3089: real time    109.1954
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time    110.0490: real time    110.9459

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.8759016E-06  (-0.3069218E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0637935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961901      0.476115     -0.775913 electrons x Angstroem
 Tr[quadrupol]     -2078.641497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112332 eV
 added-field ion interaction         27.183192 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.63842566
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.90388329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25367943
  PAW double counting   =     21637.46286645   -21687.37063043
  entropy T*S    EENTRO =        -0.00727924
  eigenvalues    EBANDS =     -2852.90559940
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38305855 eV

  energy without entropy =     -476.37577931  energy(sigma->0) =     -476.37941893


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




 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 -62.8374       2 -61.1863       3 -62.0711       4 -58.6909       5 -58.3788
       6 -57.4432       7 -59.6274       8 -57.7548       9 -56.8200      10 -59.3152
      11 -58.0667      12 -57.1303      13 -60.2517      14 -61.8236      15 -56.0049
      16 -60.8762      17 -59.9396      18 -60.5641      19 -55.8628      20 -56.1917
      21 -59.0030      22 -56.5142      23 -61.5040      24 -62.6896      25 -43.4543
      26 -44.3908      27 -44.0786      28 -42.8299      29 -43.7665      30 -43.1421
      31 -45.3277      32 -42.5178      33 -41.2699      34 -42.2056      35 -46.8589
      36 -39.7412      37 -44.7034      38 -45.0133      39 -45.8809      40 -41.5817
      41 -40.6466      42 -46.9568      43 -41.8936      44 -40.9574      45 -40.0046
      46 -40.3371      47 -39.4982      48 -45.6767      49 -75.6764      50 -74.7716
      51 -75.0924      52 -75.4023      53 -74.4619      54 -72.5889      55 -73.8375
      56 -69.4649      57 -69.5916      58 -69.7749      59 -70.1010      60 -70.4055
      61 -70.7164      62 -71.0291      63 -71.3407      64 -71.6526      65 -71.9646
      66 -72.2767      67 -76.3068      68 -72.9010      69 -73.2133      70 -73.5255
      71 -74.1500      72 -76.1604
 
 
 
 E-fermi :  -4.1513     XC(G=0):  -3.3630     alpha+bet : -2.0890

 Fermi energy:        -4.1512976722

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4656      2.00000
      2     -25.3300      2.00000
      3     -24.8341      2.00000
      4     -24.5418      2.00000
      5     -24.2331      2.00000
      6     -23.9130      2.00000
      7     -23.6028      2.00000
      8     -23.2909      2.00000
      9     -22.9785      2.00000
     10     -22.6664      2.00000
     11     -22.3542      2.00000
     12     -22.0420      2.00000
     13     -21.7298      2.00000
     14     -21.4177      2.00000
     15     -21.1056      2.00000
     16     -20.7935      2.00000
     17     -20.4817      2.00000
     18     -20.1700      2.00000
     19     -19.8573      2.00000
     20     -19.5470      2.00000
     21     -19.2404      2.00000
     22     -18.9038      2.00000
     23     -18.7203      2.00000
     24     -18.5637      2.00000
     25     -17.1457      2.00000
     26     -17.1191      2.00000
     27     -16.4079      2.00000
     28     -16.1783      2.00000
     29     -15.8282      2.00000
     30     -15.5168      2.00000
     31     -15.2043      2.00000
     32     -14.8919      2.00000
     33     -14.5796      2.00000
     34     -14.2676      2.00000
     35     -13.9553      2.00000
     36     -13.6431      2.00000
     37     -13.3310      2.00000
     38     -13.0188      2.00000
     39     -12.7067      2.00000
     40     -12.3947      2.00000
     41     -12.0827      2.00000
     42     -11.9844      2.00000
     43     -11.8218      2.00000
     44     -11.7728      2.00000
     45     -11.7710      2.00000
     46     -11.5333      2.00000
     47     -11.4587      2.00000
     48     -11.3724      2.00000
     49     -11.2703      2.00000
     50     -11.1791      2.00000
     51     -11.1467      2.00000
     52     -11.0447      2.00000
     53     -10.9243      2.00000
     54     -10.8389      2.00000
     55     -10.8109      2.00000
     56     -10.6677      2.00000
     57     -10.5726      2.00000
     58     -10.5095      2.00000
     59     -10.4777      2.00000
     60     -10.3619      2.00000
     61     -10.2413      2.00000
     62     -10.2010      2.00000
     63     -10.1701      2.00000
     64     -10.0406      2.00000
     65      -9.9522      2.00000
     66      -9.9302      2.00000
     67      -9.8496      2.00000
     68      -9.7276      2.00000
     69      -9.6159      2.00000
     70      -9.5379      2.00000
     71      -9.4156      2.00000
     72      -9.3036      2.00000
     73      -9.2260      2.00000
     74      -9.1031      2.00000
     75      -8.9916      2.00000
     76      -8.9135      2.00000
     77      -8.7910      2.00000
     78      -8.6794      2.00000
     79      -8.6014      2.00000
     80      -8.4788      2.00000
     81      -8.3672      2.00000
     82      -8.2892      2.00000
     83      -8.1666      2.00000
     84      -8.0550      2.00000
     85      -7.9770      2.00000
     86      -7.8545      2.00000
     87      -7.7428      2.00000
     88      -7.6648      2.00000
     89      -7.5424      2.00000
     90      -7.4307      2.00000
     91      -7.3528      2.00000
     92      -7.2304      2.00000
     93      -7.1187      2.00000
     94      -7.0407      2.00000
     95      -6.9182      2.00000
     96      -6.8067      2.00000
     97      -6.7286      2.00000
     98      -6.6057      2.00000
     99      -6.4948      2.00000
    100      -6.4166      2.00000
    101      -6.2921      2.00000
    102      -6.1824      2.00000
    103      -6.1032      2.00000
    104      -5.9741      2.00000
    105      -5.8708      2.00000
    106      -5.7885      2.00000
    107      -5.6420      2.00000
    108      -5.5572      2.00000
    109      -5.4687      2.00000
    110      -5.3235      2.00000
    111      -5.2394      2.00000
    112      -5.1315      2.00000
    113      -4.9542      2.00000
    114      -4.8918      2.00000
    115      -4.6269      2.00000
    116      -4.5886      2.00000
    117      -4.5206      2.00000
    118      -4.2930      2.00000
    119      -4.2318      2.00000
    120      -4.1623      1.56231
    121      -4.1384      0.36153
    122      -4.0664      0.00000
    123      -3.7708      0.00000
    124      -3.6526      0.00000
    125      -3.5061      0.00000
    126      -3.3915      0.00000
    127      -3.3278      0.00000
    128      -2.9934      0.00000
    129      -2.8102      0.00000
    130      -2.7135      0.00000
    131      -2.5265      0.00000
    132      -2.4231      0.00000
    133      -2.2664      0.00000
    134      -2.1616      0.00000
    135      -2.0083      0.00000
    136      -1.8687      0.00000
    137      -1.8068      0.00000
    138      -1.6782      0.00000
    139      -1.5070      0.00000
    140      -1.3591      0.00000
    141      -1.3445      0.00000
    142      -1.1897      0.00000
    143      -1.0402      0.00000
    144      -0.8743      0.00000
    145      -0.7268      0.00000
    146      -0.5962      0.00000
    147      -0.5597      0.00000
    148      -0.4324      0.00000
    149      -0.4073      0.00000
    150      -0.2470      0.00000
    151      -0.1020      0.00000
    152       0.0650      0.00000
    153       0.2012      0.00000
    154       0.2154      0.00000
    155       0.3773      0.00000
    156       0.5215      0.00000
    157       0.6472      0.00000
    158       0.6889      0.00000
    159       0.6916      0.00000
    160       0.6920      0.00000

 k-point     2 :       0.2000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.4578      2.00000
      2     -25.3359      2.00000
      3     -24.8326      2.00000
      4     -24.5419      2.00000
      5     -24.2331      2.00000
      6     -23.9128      2.00000
      7     -23.6027      2.00000
      8     -23.2908      2.00000
      9     -22.9784      2.00000
     10     -22.6663      2.00000
     11     -22.3541      2.00000
     12     -22.0419      2.00000
     13     -21.7297      2.00000
     14     -21.4176      2.00000
     15     -21.1055      2.00000
     16     -20.7935      2.00000
     17     -20.4816      2.00000
     18     -20.1699      2.00000
     19     -19.8571      2.00000
     20     -19.5469      2.00000
     21     -19.2405      2.00000
     22     -18.9020      2.00000
     23     -18.7211      2.00000
     24     -18.5670      2.00000
     25     -17.1514      2.00000
     26     -17.1280      2.00000
     27     -16.4150      2.00000
     28     -16.1857      2.00000
     29     -15.8332      2.00000
     30     -15.5229      2.00000
     31     -15.2101      2.00000
     32     -14.8977      2.00000
     33     -14.5854      2.00000
     34     -14.2734      2.00000
     35     -13.9611      2.00000
     36     -13.6489      2.00000
     37     -13.3368      2.00000
     38     -13.0246      2.00000
     39     -12.7125      2.00000
     40     -12.4005      2.00000
     41     -12.0885      2.00000
     42     -12.0041      2.00000
     43     -11.8542      2.00000
     44     -11.7768      2.00000
     45     -11.6866      2.00000
     46     -11.5478      2.00000
     47     -11.4645      2.00000
     48     -11.3735      2.00000
     49     -11.2281      2.00000
     50     -11.1907      2.00000
     51     -11.1523      2.00000
     52     -11.0465      2.00000
     53     -10.8877      2.00000
     54     -10.8444      2.00000
     55     -10.8070      2.00000
     56     -10.6875      2.00000
     57     -10.5345      2.00000
     58     -10.5159      2.00000
     59     -10.4731      2.00000
     60     -10.3796      2.00000
     61     -10.2131      2.00000
     62     -10.2010      2.00000
     63     -10.1604      2.00000
     64     -10.0603      2.00000
     65      -9.9525      2.00000
     66      -9.9011      2.00000
     67      -9.8414      2.00000
     68      -9.7475      2.00000
     69      -9.5873      2.00000
     70      -9.5292      2.00000
     71      -9.4353      2.00000
     72      -9.2752      2.00000
     73      -9.2171      2.00000
     74      -9.1230      2.00000
     75      -8.9632      2.00000
     76      -8.9047      2.00000
     77      -8.8108      2.00000
     78      -8.6509      2.00000
     79      -8.5926      2.00000
     80      -8.4986      2.00000
     81      -8.3388      2.00000
     82      -8.2804      2.00000
     83      -8.1864      2.00000
     84      -8.0266      2.00000
     85      -7.9682      2.00000
     86      -7.8743      2.00000
     87      -7.7144      2.00000
     88      -7.6561      2.00000
     89      -7.5622      2.00000
     90      -7.4023      2.00000
     91      -7.3440      2.00000
     92      -7.2502      2.00000
     93      -7.0902      2.00000
     94      -7.0319      2.00000
     95      -6.9381      2.00000
     96      -6.7782      2.00000
     97      -6.7199      2.00000
     98      -6.6258      2.00000
     99      -6.4660      2.00000
    100      -6.4080      2.00000
    101      -6.3129      2.00000
    102      -6.1527      2.00000
    103      -6.0952      2.00000
    104      -5.9963      2.00000
    105      -5.8387      2.00000
    106      -5.7811      2.00000
    107      -5.6670      2.00000
    108      -5.5203      2.00000
    109      -5.4654      2.00000
    110      -5.3505      2.00000
    111      -5.1934      2.00000
    112      -5.1289      2.00000
    113      -4.9663      2.00000
    114      -4.8605      2.00000
    115      -4.6547      2.00000
    116      -4.6143      2.00000
    117      -4.4816      2.00000
    118      -4.2908      2.00000
    119      -4.2352      2.00000
    120      -4.1768      1.92818
    121      -4.0724      0.00000
    122      -3.9080      0.00000
    123      -3.8005      0.00000
    124      -3.5725      0.00000
    125      -3.4399      0.00000
    126      -3.3348      0.00000
    127      -3.1564      0.00000
    128      -2.8701      0.00000
    129      -2.7879      0.00000
    130      -2.6096      0.00000
    131      -2.5044      0.00000
    132      -2.4301      0.00000
    133      -2.1524      0.00000
    134      -2.1025      0.00000
    135      -2.0147      0.00000
    136      -1.8237      0.00000
    137      -1.7811      0.00000
    138      -1.7012      0.00000
    139      -1.4978      0.00000
    140      -1.4142      0.00000
    141      -1.2277      0.00000
    142      -1.1832      0.00000
    143      -1.0979      0.00000
    144      -0.8699      0.00000
    145      -0.7851      0.00000
    146      -0.6632      0.00000
    147      -0.5567      0.00000
    148      -0.4713      0.00000
    149      -0.4613      0.00000
    150      -0.2682      0.00000
    151      -0.2445      0.00000
    152      -0.1585      0.00000
    153      -0.0976      0.00000
    154       0.0419      0.00000
    155       0.0677      0.00000
    156       0.1532      0.00000
    157       0.2622      0.00000
    158       0.2921      0.00000
    159       0.3025      0.00000
    160       0.3798      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.4434      2.00000
      2     -25.3472      2.00000
      3     -24.8301      2.00000
      4     -24.5421      2.00000
      5     -24.2331      2.00000
      6     -23.9125      2.00000
      7     -23.6026      2.00000
      8     -23.2907      2.00000
      9     -22.9782      2.00000
     10     -22.6662      2.00000
     11     -22.3540      2.00000
     12     -22.0417      2.00000
     13     -21.7296      2.00000
     14     -21.4174      2.00000
     15     -21.1054      2.00000
     16     -20.7933      2.00000
     17     -20.4814      2.00000
     18     -20.1698      2.00000
     19     -19.8570      2.00000
     20     -19.5467      2.00000
     21     -19.2406      2.00000
     22     -18.8989      2.00000
     23     -18.7224      2.00000
     24     -18.5728      2.00000
     25     -17.1606      2.00000
     26     -17.1425      2.00000
     27     -16.4261      2.00000
     28     -16.1976      2.00000
     29     -15.8413      2.00000
     30     -15.5328      2.00000
     31     -15.2195      2.00000
     32     -14.9071      2.00000
     33     -14.5948      2.00000
     34     -14.2827      2.00000
     35     -13.9705      2.00000
     36     -13.6583      2.00000
     37     -13.3461      2.00000
     38     -13.0340      2.00000
     39     -12.7219      2.00000
     40     -12.4098      2.00000
     41     -12.0979      2.00000
     42     -11.9929      2.00000
     43     -11.9274      2.00000
     44     -11.7861      2.00000
     45     -11.6218      2.00000
     46     -11.4739      2.00000
     47     -11.4459      2.00000
     48     -11.3558      2.00000
     49     -11.2630      2.00000
     50     -11.2003      2.00000
     51     -11.1615      2.00000
     52     -11.0596      2.00000
     53     -10.8533      2.00000
     54     -10.8404      2.00000
     55     -10.7712      2.00000
     56     -10.7011      2.00000
     57     -10.5262      2.00000
     58     -10.5163      2.00000
     59     -10.4533      2.00000
     60     -10.3856      2.00000
     61     -10.2008      2.00000
     62     -10.1956      2.00000
     63     -10.1404      2.00000
     64     -10.0732      2.00000
     65      -9.9535      2.00000
     66      -9.8771      2.00000
     67      -9.8235      2.00000
     68      -9.7585      2.00000
     69      -9.5658      2.00000
     70      -9.5116      2.00000
     71      -9.4464      2.00000
     72      -9.2530      2.00000
     73      -9.1996      2.00000
     74      -9.1344      2.00000
     75      -8.9409      2.00000
     76      -8.8873      2.00000
     77      -8.8222      2.00000
     78      -8.6287      2.00000
     79      -8.5751      2.00000
     80      -8.5100      2.00000
     81      -8.3165      2.00000
     82      -8.2629      2.00000
     83      -8.1978      2.00000
     84      -8.0043      2.00000
     85      -7.9507      2.00000
     86      -7.8857      2.00000
     87      -7.6922      2.00000
     88      -7.6386      2.00000
     89      -7.5736      2.00000
     90      -7.3801      2.00000
     91      -7.3265      2.00000
     92      -7.2616      2.00000
     93      -7.0680      2.00000
     94      -7.0144      2.00000
     95      -6.9495      2.00000
     96      -6.7559      2.00000
     97      -6.7024      2.00000
     98      -6.6373      2.00000
     99      -6.4441      2.00000
    100      -6.3904      2.00000
    101      -6.3248      2.00000
    102      -6.1302      2.00000
    103      -6.0781      2.00000
    104      -6.0086      2.00000
    105      -5.8160      2.00000
    106      -5.7637      2.00000
    107      -5.6782      2.00000
    108      -5.4983      2.00000
    109      -5.4509      2.00000
    110      -5.3571      2.00000
    111      -5.1651      2.00000
    112      -5.1223      2.00000
    113      -4.9650      2.00000
    114      -4.8218      2.00000
    115      -4.6861      2.00000
    116      -4.5966      2.00000
    117      -4.5219      2.00000
    118      -4.2835      2.00000
    119      -4.2208      2.00000
    120      -4.1840      1.97940
    121      -4.1777      1.93831
    122      -3.7367      0.00000
    123      -3.5351      0.00000
    124      -3.3744      0.00000
    125      -3.2187      0.00000
    126      -2.9767      0.00000
    127      -2.8325      0.00000
    128      -2.7052      0.00000
    129      -2.5679      0.00000
    130      -2.4679      0.00000
    131      -2.3972      0.00000
    132      -2.2115      0.00000
    133      -2.1002      0.00000
    134      -2.0699      0.00000
    135      -2.0321      0.00000
    136      -1.8983      0.00000
    137      -1.8158      0.00000
    138      -1.7430      0.00000
    139      -1.5649      0.00000
    140      -1.4449      0.00000
    141      -1.4188      0.00000
    142      -1.3912      0.00000
    143      -1.2551      0.00000
    144      -1.2336      0.00000
    145      -1.1180      0.00000
    146      -0.9369      0.00000
    147      -0.8878      0.00000
    148      -0.8046      0.00000
    149      -0.6436      0.00000
    150      -0.6234      0.00000
    151      -0.4926      0.00000
    152      -0.4273      0.00000
    153      -0.3121      0.00000
    154      -0.3006      0.00000
    155      -0.2973      0.00000
    156      -0.1804      0.00000
    157      -0.0344      0.00000
    158       0.0003      0.00000
    159       0.0406      0.00000
    160       0.1319      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4582      2.00000
      2     -25.3361      2.00000
      3     -24.8327      2.00000
      4     -24.5421      2.00000
      5     -24.2332      2.00000
      6     -23.9130      2.00000
      7     -23.6029      2.00000
      8     -23.2910      2.00000
      9     -22.9785      2.00000
     10     -22.6665      2.00000
     11     -22.3543      2.00000
     12     -22.0420      2.00000
     13     -21.7299      2.00000
     14     -21.4177      2.00000
     15     -21.1057      2.00000
     16     -20.7936      2.00000
     17     -20.4817      2.00000
     18     -20.1701      2.00000
     19     -19.8573      2.00000
     20     -19.5471      2.00000
     21     -19.2407      2.00000
     22     -18.9022      2.00000
     23     -18.7210      2.00000
     24     -18.5670      2.00000
     25     -17.1465      2.00000
     26     -17.1237      2.00000
     27     -16.4123      2.00000
     28     -16.1833      2.00000
     29     -15.8331      2.00000
     30     -15.5219      2.00000
     31     -15.2094      2.00000
     32     -14.8971      2.00000
     33     -14.5848      2.00000
     34     -14.2727      2.00000
     35     -13.9605      2.00000
     36     -13.6483      2.00000
     37     -13.3361      2.00000
     38     -13.0240      2.00000
     39     -12.7119      2.00000
     40     -12.3998      2.00000
     41     -12.0878      2.00000
     42     -12.0353      2.00000
     43     -11.8625      2.00000
     44     -11.7761      2.00000
     45     -11.6426      2.00000
     46     -11.5625      2.00000
     47     -11.4638      2.00000
     48     -11.3389      2.00000
     49     -11.2511      2.00000
     50     -11.2044      2.00000
     51     -11.1518      2.00000
     52     -11.0424      2.00000
     53     -10.8765      2.00000
     54     -10.8440      2.00000
     55     -10.8272      2.00000
     56     -10.6685      2.00000
     57     -10.5376      2.00000
     58     -10.5146      2.00000
     59     -10.4826      2.00000
     60     -10.3625      2.00000
     61     -10.2208      2.00000
     62     -10.2052      2.00000
     63     -10.1671      2.00000
     64     -10.0455      2.00000
     65      -9.9579      2.00000
     66      -9.9045      2.00000
     67      -9.8502      2.00000
     68      -9.7316      2.00000
     69      -9.5921      2.00000
     70      -9.5370      2.00000
     71      -9.4198      2.00000
     72      -9.2798      2.00000
     73      -9.2251      2.00000
     74      -9.1075      2.00000
     75      -8.9676      2.00000
     76      -8.9127      2.00000
     77      -8.7953      2.00000
     78      -8.6555      2.00000
     79      -8.6006      2.00000
     80      -8.4831      2.00000
     81      -8.3433      2.00000
     82      -8.2884      2.00000
     83      -8.1709      2.00000
     84      -8.0311      2.00000
     85      -7.9762      2.00000
     86      -7.8588      2.00000
     87      -7.7189      2.00000
     88      -7.6641      2.00000
     89      -7.5467      2.00000
     90      -7.4068      2.00000
     91      -7.3519      2.00000
     92      -7.2347      2.00000
     93      -7.0948      2.00000
     94      -7.0399      2.00000
     95      -6.9226      2.00000
     96      -6.7828      2.00000
     97      -6.7278      2.00000
     98      -6.6101      2.00000
     99      -6.4709      2.00000
    100      -6.4156      2.00000
    101      -6.2966      2.00000
    102      -6.1583      2.00000
    103      -6.1019      2.00000
    104      -5.9797      2.00000
    105      -5.8461      2.00000
    106      -5.7878      2.00000
    107      -5.6448      2.00000
    108      -5.5325      2.00000
    109      -5.4689      2.00000
    110      -5.3250      2.00000
    111      -5.2091      2.00000
    112      -5.1310      2.00000
    113      -4.9294      2.00000
    114      -4.8919      2.00000
    115      -4.6796      2.00000
    116      -4.5740      2.00000
    117      -4.4948      2.00000
    118      -4.2926      2.00000
    119      -4.2273      2.00000
    120      -4.1715      1.84602
    121      -4.0977      0.00015
    122      -3.9445      0.00000
    123      -3.7984      0.00000
    124      -3.6680      0.00000
    125      -3.4149      0.00000
    126      -3.3529      0.00000
    127      -3.1962      0.00000
    128      -2.9043      0.00000
    129      -2.8079      0.00000
    130      -2.6580      0.00000
    131      -2.5295      0.00000
    132      -2.4445      0.00000
    133      -2.1927      0.00000
    134      -2.0983      0.00000
    135      -2.0299      0.00000
    136      -1.8651      0.00000
    137      -1.7678      0.00000
    138      -1.7157      0.00000
    139      -1.5183      0.00000
    140      -1.4174      0.00000
    141      -1.2387      0.00000
    142      -1.2005      0.00000
    143      -1.1040      0.00000
    144      -1.0469      0.00000
    145      -0.8876      0.00000
    146      -0.7900      0.00000
    147      -0.7432      0.00000
    148      -0.5737      0.00000
    149      -0.4769      0.00000
    150      -0.4376      0.00000
    151      -0.2947      0.00000
    152      -0.2608      0.00000
    153      -0.1715      0.00000
    154      -0.1568      0.00000
    155       0.0509      0.00000
    156       0.1479      0.00000
    157       0.2384      0.00000
    158       0.3586      0.00000
    159       0.3654      0.00000
    160       0.4604      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4578      2.00000
      2     -25.3361      2.00000
      3     -24.8327      2.00000
      4     -24.5421      2.00000
      5     -24.2332      2.00000
      6     -23.9130      2.00000
      7     -23.6029      2.00000
      8     -23.2910      2.00000
      9     -22.9785      2.00000
     10     -22.6665      2.00000
     11     -22.3543      2.00000
     12     -22.0420      2.00000
     13     -21.7299      2.00000
     14     -21.4177      2.00000
     15     -21.1057      2.00000
     16     -20.7936      2.00000
     17     -20.4817      2.00000
     18     -20.1701      2.00000
     19     -19.8573      2.00000
     20     -19.5471      2.00000
     21     -19.2406      2.00000
     22     -18.9023      2.00000
     23     -18.7212      2.00000
     24     -18.5670      2.00000
     25     -17.1521      2.00000
     26     -17.1236      2.00000
     27     -16.4086      2.00000
     28     -16.1797      2.00000
     29     -15.8272      2.00000
     30     -15.5171      2.00000
     31     -15.2044      2.00000
     32     -14.8920      2.00000
     33     -14.5797      2.00000
     34     -14.2676      2.00000
     35     -13.9554      2.00000
     36     -13.6432      2.00000
     37     -13.3310      2.00000
     38     -13.0189      2.00000
     39     -12.7068      2.00000
     40     -12.3947      2.00000
     41     -12.0828      2.00000
     42     -11.9650      2.00000
     43     -11.8612      2.00000
     44     -11.8163      2.00000
     45     -11.7710      2.00000
     46     -11.6026      2.00000
     47     -11.4588      2.00000
     48     -11.3435      2.00000
     49     -11.2217      2.00000
     50     -11.1836      2.00000
     51     -11.1466      2.00000
     52     -11.0058      2.00000
     53     -10.9477      2.00000
     54     -10.8386      2.00000
     55     -10.8360      2.00000
     56     -10.6539      2.00000
     57     -10.5772      2.00000
     58     -10.5100      2.00000
     59     -10.4888      2.00000
     60     -10.3350      2.00000
     61     -10.2547      2.00000
     62     -10.1950      2.00000
     63     -10.1706      2.00000
     64     -10.0222      2.00000
     65      -9.9478      2.00000
     66      -9.9398      2.00000
     67      -9.8539      2.00000
     68      -9.7082      2.00000
     69      -9.6268      2.00000
     70      -9.5405      2.00000
     71      -9.3960      2.00000
     72      -9.3141      2.00000
     73      -9.2284      2.00000
     74      -9.0839      2.00000
     75      -9.0021      2.00000
     76      -8.9162      2.00000
     77      -8.7717      2.00000
     78      -8.6899      2.00000
     79      -8.6040      2.00000
     80      -8.4595      2.00000
     81      -8.3778      2.00000
     82      -8.2918      2.00000
     83      -8.1473      2.00000
     84      -8.0656      2.00000
     85      -7.9796      2.00000
     86      -7.8352      2.00000
     87      -7.7534      2.00000
     88      -7.6675      2.00000
     89      -7.5231      2.00000
     90      -7.4413      2.00000
     91      -7.3554      2.00000
     92      -7.2111      2.00000
     93      -7.1293      2.00000
     94      -7.0433      2.00000
     95      -6.8990      2.00000
     96      -6.8173      2.00000
     97      -6.7312      2.00000
     98      -6.5868      2.00000
     99      -6.5052      2.00000
    100      -6.4192      2.00000
    101      -6.2740      2.00000
    102      -6.1922      2.00000
    103      -6.1056      2.00000
    104      -5.9578      2.00000
    105      -5.8793      2.00000
    106      -5.7917      2.00000
    107      -5.6287      2.00000
    108      -5.5565      2.00000
    109      -5.4713      2.00000
    110      -5.3129      2.00000
    111      -5.2322      2.00000
    112      -5.1266      2.00000
    113      -4.9597      2.00000
    114      -4.8643      2.00000
    115      -4.6260      2.00000
    116      -4.5752      2.00000
    117      -4.5006      2.00000
    118      -4.2878      2.00000
    119      -4.2190      2.00000
    120      -4.1551      1.21362
    121      -4.0101      0.00000
    122      -3.9183      0.00000
    123      -3.7542      0.00000
    124      -3.6163      0.00000
    125      -3.4448      0.00000
    126      -3.2972      0.00000
    127      -3.1884      0.00000
    128      -2.8958      0.00000
    129      -2.7672      0.00000
    130      -2.6776      0.00000
    131      -2.4901      0.00000
    132      -2.3872      0.00000
    133      -2.1559      0.00000
    134      -2.0891      0.00000
    135      -2.0297      0.00000
    136      -1.8993      0.00000
    137      -1.7710      0.00000
    138      -1.6787      0.00000
    139      -1.4681      0.00000
    140      -1.3669      0.00000
    141      -1.2757      0.00000
    142      -1.1551      0.00000
    143      -1.0493      0.00000
    144      -0.8415      0.00000
    145      -0.7361      0.00000
    146      -0.6382      0.00000
    147      -0.6304      0.00000
    148      -0.5290      0.00000
    149      -0.4235      0.00000
    150      -0.2170      0.00000
    151      -0.1397      0.00000
    152      -0.1109      0.00000
    153      -0.0072      0.00000
    154      -0.0014      0.00000
    155       0.0952      0.00000
    156       0.1747      0.00000
    157       0.2009      0.00000
    158       0.2633      0.00000
    159       0.4061      0.00000
    160       0.4115      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4463      2.00000
      2     -25.3450      2.00000
      3     -24.8308      2.00000
      4     -24.5421      2.00000
      5     -24.2332      2.00000
      6     -23.9127      2.00000
      7     -23.6028      2.00000
      8     -23.2909      2.00000
      9     -22.9784      2.00000
     10     -22.6663      2.00000
     11     -22.3541      2.00000
     12     -22.0419      2.00000
     13     -21.7297      2.00000
     14     -21.4176      2.00000
     15     -21.1055      2.00000
     16     -20.7935      2.00000
     17     -20.4816      2.00000
     18     -20.1700      2.00000
     19     -19.8572      2.00000
     20     -19.5469      2.00000
     21     -19.2407      2.00000
     22     -18.8998      2.00000
     23     -18.7223      2.00000
     24     -18.5716      2.00000
     25     -17.1608      2.00000
     26     -17.1350      2.00000
     27     -16.4172      2.00000
     28     -16.1887      2.00000
     29     -15.8321      2.00000
     30     -15.5238      2.00000
     31     -15.2104      2.00000
     32     -14.8980      2.00000
     33     -14.5858      2.00000
     34     -14.2737      2.00000
     35     -13.9614      2.00000
     36     -13.6493      2.00000
     37     -13.3371      2.00000
     38     -13.0249      2.00000
     39     -12.7128      2.00000
     40     -12.4008      2.00000
     41     -12.0888      2.00000
     42     -11.9763      2.00000
     43     -11.8977      2.00000
     44     -11.7771      2.00000
     45     -11.7342      2.00000
     46     -11.6392      2.00000
     47     -11.4649      2.00000
     48     -11.3204      2.00000
     49     -11.2233      2.00000
     50     -11.1574      2.00000
     51     -11.1524      2.00000
     52     -11.0310      2.00000
     53     -10.9038      2.00000
     54     -10.8444      2.00000
     55     -10.8325      2.00000
     56     -10.6752      2.00000
     57     -10.5484      2.00000
     58     -10.5172      2.00000
     59     -10.4728      2.00000
     60     -10.3565      2.00000
     61     -10.2233      2.00000
     62     -10.1917      2.00000
     63     -10.1577      2.00000
     64     -10.0453      2.00000
     65      -9.9449      2.00000
     66      -9.9098      2.00000
     67      -9.8443      2.00000
     68      -9.7303      2.00000
     69      -9.5963      2.00000
     70      -9.5301      2.00000
     71      -9.4183      2.00000
     72      -9.2837      2.00000
     73      -9.2182      2.00000
     74      -9.1062      2.00000
     75      -8.9718      2.00000
     76      -8.9061      2.00000
     77      -8.7940      2.00000
     78      -8.6595      2.00000
     79      -8.5939      2.00000
     80      -8.4818      2.00000
     81      -8.3473      2.00000
     82      -8.2817      2.00000
     83      -8.1696      2.00000
     84      -8.0352      2.00000
     85      -7.9695      2.00000
     86      -7.8575      2.00000
     87      -7.7230      2.00000
     88      -7.6574      2.00000
     89      -7.5454      2.00000
     90      -7.4109      2.00000
     91      -7.3453      2.00000
     92      -7.2334      2.00000
     93      -7.0988      2.00000
     94      -7.0332      2.00000
     95      -6.9214      2.00000
     96      -6.7868      2.00000
     97      -6.7212      2.00000
     98      -6.6093      2.00000
     99      -6.4748      2.00000
    100      -6.4093      2.00000
    101      -6.2966      2.00000
    102      -6.1616      2.00000
    103      -6.0962      2.00000
    104      -5.9806      2.00000
    105      -5.8470      2.00000
    106      -5.7828      2.00000
    107      -5.6505      2.00000
    108      -5.5292      2.00000
    109      -5.4642      2.00000
    110      -5.3300      2.00000
    111      -5.1988      2.00000
    112      -5.1199      2.00000
    113      -4.9563      2.00000
    114      -4.8501      2.00000
    115      -4.6555      2.00000
    116      -4.5758      2.00000
    117      -4.4705      2.00000
    118      -4.2832      2.00000
    119      -4.2085      1.99995
    120      -4.1711      1.83761
    121      -4.0201      0.00000
    122      -3.7477      0.00000
    123      -3.5226      0.00000
    124      -3.4330      0.00000
    125      -3.3810      0.00000
    126      -3.0486      0.00000
    127      -2.8638      0.00000
    128      -2.7705      0.00000
    129      -2.6698      0.00000
    130      -2.5180      0.00000
    131      -2.4060      0.00000
    132      -2.2194      0.00000
    133      -2.1741      0.00000
    134      -2.0572      0.00000
    135      -1.9507      0.00000
    136      -1.8200      0.00000
    137      -1.6940      0.00000
    138      -1.6564      0.00000
    139      -1.5040      0.00000
    140      -1.4246      0.00000
    141      -1.3748      0.00000
    142      -1.2652      0.00000
    143      -1.1949      0.00000
    144      -1.0812      0.00000
    145      -1.0501      0.00000
    146      -0.8821      0.00000
    147      -0.8465      0.00000
    148      -0.7453      0.00000
    149      -0.7190      0.00000
    150      -0.5693      0.00000
    151      -0.5345      0.00000
    152      -0.4688      0.00000
    153      -0.4327      0.00000
    154      -0.2574      0.00000
    155      -0.2365      0.00000
    156      -0.1207      0.00000
    157      -0.0063      0.00000
    158       0.0551      0.00000
    159       0.1308      0.00000
    160       0.1914      0.00000

 k-point     7 :      -0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4386      2.00000
      2     -25.3514      2.00000
      3     -24.8296      2.00000
      4     -24.5422      2.00000
      5     -24.2332      2.00000
      6     -23.9126      2.00000
      7     -23.6027      2.00000
      8     -23.2908      2.00000
      9     -22.9783      2.00000
     10     -22.6663      2.00000
     11     -22.3541      2.00000
     12     -22.0419      2.00000
     13     -21.7297      2.00000
     14     -21.4175      2.00000
     15     -21.1055      2.00000
     16     -20.7934      2.00000
     17     -20.4815      2.00000
     18     -20.1699      2.00000
     19     -19.8571      2.00000
     20     -19.5468      2.00000
     21     -19.2408      2.00000
     22     -18.8982      2.00000
     23     -18.7226      2.00000
     24     -18.5747      2.00000
     25     -17.1606      2.00000
     26     -17.1423      2.00000
     27     -16.4258      2.00000
     28     -16.1977      2.00000
     29     -15.8410      2.00000
     30     -15.5327      2.00000
     31     -15.2192      2.00000
     32     -14.9068      2.00000
     33     -14.5945      2.00000
     34     -14.2824      2.00000
     35     -13.9702      2.00000
     36     -13.6580      2.00000
     37     -13.3459      2.00000
     38     -13.0337      2.00000
     39     -12.7216      2.00000
     40     -12.4096      2.00000
     41     -12.0976      2.00000
     42     -11.9719      2.00000
     43     -11.9535      2.00000
     44     -11.7859      2.00000
     45     -11.6799      2.00000
     46     -11.4737      2.00000
     47     -11.4636      2.00000
     48     -11.3278      2.00000
     49     -11.2224      2.00000
     50     -11.2006      2.00000
     51     -11.1612      2.00000
     52     -11.0691      2.00000
     53     -10.8533      2.00000
     54     -10.8531      2.00000
     55     -10.7761      2.00000
     56     -10.6994      2.00000
     57     -10.5263      2.00000
     58     -10.5194      2.00000
     59     -10.4461      2.00000
     60     -10.3804      2.00000
     61     -10.1999      2.00000
     62     -10.1976      2.00000
     63     -10.1367      2.00000
     64     -10.0689      2.00000
     65      -9.9530      2.00000
     66      -9.8841      2.00000
     67      -9.8194      2.00000
     68      -9.7530      2.00000
     69      -9.5706      2.00000
     70      -9.5073      2.00000
     71      -9.4410      2.00000
     72      -9.2584      2.00000
     73      -9.1955      2.00000
     74      -9.1289      2.00000
     75      -8.9462      2.00000
     76      -8.8832      2.00000
     77      -8.8166      2.00000
     78      -8.6340      2.00000
     79      -8.5711      2.00000
     80      -8.5045      2.00000
     81      -8.3218      2.00000
     82      -8.2589      2.00000
     83      -8.1923      2.00000
     84      -8.0097      2.00000
     85      -7.9467      2.00000
     86      -7.8802      2.00000
     87      -7.6975      2.00000
     88      -7.6345      2.00000
     89      -7.5681      2.00000
     90      -7.3855      2.00000
     91      -7.3224      2.00000
     92      -7.2560      2.00000
     93      -7.0734      2.00000
     94      -7.0103      2.00000
     95      -6.9440      2.00000
     96      -6.7613      2.00000
     97      -6.6983      2.00000
     98      -6.6317      2.00000
     99      -6.4496      2.00000
    100      -6.3864      2.00000
    101      -6.3188      2.00000
    102      -6.1359      2.00000
    103      -6.0745      2.00000
    104      -6.0022      2.00000
    105      -5.8193      2.00000
    106      -5.7619      2.00000
    107      -5.6719      2.00000
    108      -5.5046      2.00000
    109      -5.4503      2.00000
    110      -5.3467      2.00000
    111      -5.1578      2.00000
    112      -5.1289      2.00000
    113      -4.9542      2.00000
    114      -4.8147      2.00000
    115      -4.6898      2.00000
    116      -4.5892      2.00000
    117      -4.5134      2.00000
    118      -4.2817      2.00000
    119      -4.2051      1.99986
    120      -4.1774      1.93543
    121      -4.1230      0.04544
    122      -3.7301      0.00000
    123      -3.5320      0.00000
    124      -3.4041      0.00000
    125      -2.9153      0.00000
    126      -2.8207      0.00000
    127      -2.6183      0.00000
    128      -2.6016      0.00000
    129      -2.4963      0.00000
    130      -2.4875      0.00000
    131      -2.4114      0.00000
    132      -2.2096      0.00000
    133      -2.1394      0.00000
    134      -2.0726      0.00000
    135      -1.8825      0.00000
    136      -1.8427      0.00000
    137      -1.8157      0.00000
    138      -1.7681      0.00000
    139      -1.7579      0.00000
    140      -1.6794      0.00000
    141      -1.5276      0.00000
    142      -1.4947      0.00000
    143      -1.4175      0.00000
    144      -1.2410      0.00000
    145      -1.2008      0.00000
    146      -1.1783      0.00000
    147      -1.0643      0.00000
    148      -0.9241      0.00000
    149      -0.8843      0.00000
    150      -0.8654      0.00000
    151      -0.7475      0.00000
    152      -0.5801      0.00000
    153      -0.5726      0.00000
    154      -0.5532      0.00000
    155      -0.3147      0.00000
    156      -0.2620      0.00000
    157      -0.2411      0.00000
    158      -0.1110      0.00000
    159       0.0503      0.00000
    160       0.0712      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4470      2.00000
      2     -25.3449      2.00000
      3     -24.8307      2.00000
      4     -24.5423      2.00000
      5     -24.2332      2.00000
      6     -23.9127      2.00000
      7     -23.6028      2.00000
      8     -23.2909      2.00000
      9     -22.9784      2.00000
     10     -22.6664      2.00000
     11     -22.3541      2.00000
     12     -22.0419      2.00000
     13     -21.7297      2.00000
     14     -21.4176      2.00000
     15     -21.1055      2.00000
     16     -20.7935      2.00000
     17     -20.4816      2.00000
     18     -20.1700      2.00000
     19     -19.8572      2.00000
     20     -19.5469      2.00000
     21     -19.2408      2.00000
     22     -18.8997      2.00000
     23     -18.7219      2.00000
     24     -18.5716      2.00000
     25     -17.1518      2.00000
     26     -17.1352      2.00000
     27     -16.4229      2.00000
     28     -16.1945      2.00000
     29     -15.8416      2.00000
     30     -15.5315      2.00000
     31     -15.2185      2.00000
     32     -14.9062      2.00000
     33     -14.5939      2.00000
     34     -14.2818      2.00000
     35     -13.9696      2.00000
     36     -13.6574      2.00000
     37     -13.3452      2.00000
     38     -13.0331      2.00000
     39     -12.7210      2.00000
     40     -12.4089      2.00000
     41     -12.0969      2.00000
     42     -12.0235      2.00000
     43     -11.9097      2.00000
     44     -11.7852      2.00000
     45     -11.6259      2.00000
     46     -11.4730      2.00000
     47     -11.4179      2.00000
     48     -11.3402      2.00000
     49     -11.2660      2.00000
     50     -11.1886      2.00000
     51     -11.1608      2.00000
     52     -11.0846      2.00000
     53     -10.8530      2.00000
     54     -10.8401      2.00000
     55     -10.7848      2.00000
     56     -10.6877      2.00000
     57     -10.5247      2.00000
     58     -10.5013      2.00000
     59     -10.4651      2.00000
     60     -10.3793      2.00000
     61     -10.2083      2.00000
     62     -10.1892      2.00000
     63     -10.1548      2.00000
     64     -10.0645      2.00000
     65      -9.9608      2.00000
     66      -9.8727      2.00000
     67      -9.8363      2.00000
     68      -9.7488      2.00000
     69      -9.5598      2.00000
     70      -9.5248      2.00000
     71      -9.4370      2.00000
     72      -9.2480      2.00000
     73      -9.2129      2.00000
     74      -9.1248      2.00000
     75      -8.9356      2.00000
     76      -8.9005      2.00000
     77      -8.8125      2.00000
     78      -8.6234      2.00000
     79      -8.5884      2.00000
     80      -8.5004      2.00000
     81      -8.3112      2.00000
     82      -8.2762      2.00000
     83      -8.1882      2.00000
     84      -7.9991      2.00000
     85      -7.9640      2.00000
     86      -7.8761      2.00000
     87      -7.6869      2.00000
     88      -7.6518      2.00000
     89      -7.5639      2.00000
     90      -7.3749      2.00000
     91      -7.3397      2.00000
     92      -7.2519      2.00000
     93      -7.0628      2.00000
     94      -7.0276      2.00000
     95      -6.9398      2.00000
     96      -6.7507      2.00000
     97      -6.7156      2.00000
     98      -6.6273      2.00000
     99      -6.4389      2.00000
    100      -6.4035      2.00000
    101      -6.3140      2.00000
    102      -6.1255      2.00000
    103      -6.0911      2.00000
    104      -5.9973      2.00000
    105      -5.8097      2.00000
    106      -5.7768      2.00000
    107      -5.6668      2.00000
    108      -5.4967      2.00000
    109      -5.4646      2.00000
    110      -5.3424      2.00000
    111      -5.1524      2.00000
    112      -5.1443      2.00000
    113      -4.9488      2.00000
    114      -4.8181      2.00000
    115      -4.7044      2.00000
    116      -4.5887      2.00000
    117      -4.5327      2.00000
    118      -4.2884      2.00000
    119      -4.2258      2.00000
    120      -4.1797      1.95549
    121      -4.1401      0.42800
    122      -3.7579      0.00000
    123      -3.5845      0.00000
    124      -3.5159      0.00000
    125      -3.5110      0.00000
    126      -3.1242      0.00000
    127      -2.8736      0.00000
    128      -2.7946      0.00000
    129      -2.7095      0.00000
    130      -2.5652      0.00000
    131      -2.4926      0.00000
    132      -2.2581      0.00000
    133      -2.2074      0.00000
    134      -2.1208      0.00000
    135      -1.8784      0.00000
    136      -1.8473      0.00000
    137      -1.7653      0.00000
    138      -1.6323      0.00000
    139      -1.6294      0.00000
    140      -1.5437      0.00000
    141      -1.4979      0.00000
    142      -1.2278      0.00000
    143      -1.1916      0.00000
    144      -1.1534      0.00000
    145      -1.0832      0.00000
    146      -0.9450      0.00000
    147      -0.9124      0.00000
    148      -0.8686      0.00000
    149      -0.7885      0.00000
    150      -0.5991      0.00000
    151      -0.5883      0.00000
    152      -0.5550      0.00000
    153      -0.3959      0.00000
    154      -0.2861      0.00000
    155      -0.2508      0.00000
    156      -0.2431      0.00000
    157      -0.0728      0.00000
    158       0.0264      0.00000
    159       0.0685      0.00000
    160       0.0910      0.00000

 k-point     9 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4442      2.00000
      2     -25.3480      2.00000
      3     -24.8304      2.00000
      4     -24.5426      2.00000
      5     -24.2334      2.00000
      6     -23.9129      2.00000
      7     -23.6030      2.00000
      8     -23.2911      2.00000
      9     -22.9786      2.00000
     10     -22.6666      2.00000
     11     -22.3544      2.00000
     12     -22.0421      2.00000
     13     -21.7300      2.00000
     14     -21.4178      2.00000
     15     -21.1058      2.00000
     16     -20.7937      2.00000
     17     -20.4818      2.00000
     18     -20.1702      2.00000
     19     -19.8574      2.00000
     20     -19.5471      2.00000
     21     -19.2411      2.00000
     22     -18.8995      2.00000
     23     -18.7223      2.00000
     24     -18.5723      2.00000
     25     -17.1476      2.00000
     26     -17.1312      2.00000
     27     -16.4192      2.00000
     28     -16.1915      2.00000
     29     -15.8411      2.00000
     30     -15.5302      2.00000
     31     -15.2178      2.00000
     32     -14.9054      2.00000
     33     -14.5931      2.00000
     34     -14.2810      2.00000
     35     -13.9688      2.00000
     36     -13.6566      2.00000
     37     -13.3444      2.00000
     38     -13.0323      2.00000
     39     -12.7202      2.00000
     40     -12.4081      2.00000
     41     -12.0962      2.00000
     42     -12.0369      2.00000
     43     -11.9546      2.00000
     44     -11.7844      2.00000
     45     -11.6021      2.00000
     46     -11.4721      2.00000
     47     -11.4359      2.00000
     48     -11.3135      2.00000
     49     -11.2596      2.00000
     50     -11.2163      2.00000
     51     -11.1601      2.00000
     52     -11.0590      2.00000
     53     -10.8597      2.00000
     54     -10.8522      2.00000
     55     -10.7685      2.00000
     56     -10.6838      2.00000
     57     -10.5244      2.00000
     58     -10.5229      2.00000
     59     -10.4446      2.00000
     60     -10.3717      2.00000
     61     -10.2121      2.00000
     62     -10.2075      2.00000
     63     -10.1360      2.00000
     64     -10.0599      2.00000
     65      -9.9671      2.00000
     66      -9.8884      2.00000
     67      -9.8186      2.00000
     68      -9.7444      2.00000
     69      -9.5759      2.00000
     70      -9.5068      2.00000
     71      -9.4327      2.00000
     72      -9.2636      2.00000
     73      -9.1950      2.00000
     74      -9.1206      2.00000
     75      -8.9513      2.00000
     76      -8.8827      2.00000
     77      -8.8083      2.00000
     78      -8.6391      2.00000
     79      -8.5706      2.00000
     80      -8.4962      2.00000
     81      -8.3269      2.00000
     82      -8.2584      2.00000
     83      -8.1840      2.00000
     84      -8.0147      2.00000
     85      -7.9462      2.00000
     86      -7.8719      2.00000
     87      -7.7026      2.00000
     88      -7.6340      2.00000
     89      -7.5598      2.00000
     90      -7.3905      2.00000
     91      -7.3219      2.00000
     92      -7.2478      2.00000
     93      -7.0784      2.00000
     94      -7.0098      2.00000
     95      -6.9358      2.00000
     96      -6.7663      2.00000
     97      -6.6978      2.00000
     98      -6.6234      2.00000
     99      -6.4544      2.00000
    100      -6.3858      2.00000
    101      -6.3100      2.00000
    102      -6.1405      2.00000
    103      -6.0737      2.00000
    104      -5.9936      2.00000
    105      -5.8276      2.00000
    106      -5.7601      2.00000
    107      -5.6556      2.00000
    108      -5.5078      2.00000
    109      -5.4487      2.00000
    110      -5.3294      2.00000
    111      -5.1674      2.00000
    112      -5.1342      2.00000
    113      -4.9296      2.00000
    114      -4.8120      2.00000
    115      -4.7438      2.00000
    116      -4.5540      2.00000
    117      -4.5126      2.00000
    118      -4.2900      2.00000
    119      -4.2197      2.00000
    120      -4.2043      1.99982
    121      -4.1760      1.91882
    122      -3.8137      0.00000
    123      -3.6424      0.00000
    124      -3.4241      0.00000
    125      -3.3651      0.00000
    126      -3.0919      0.00000
    127      -2.8944      0.00000
    128      -2.8205      0.00000
    129      -2.6720      0.00000
    130      -2.5914      0.00000
    131      -2.4313      0.00000
    132      -2.3992      0.00000
    133      -2.2669      0.00000
    134      -2.1634      0.00000
    135      -2.0976      0.00000
    136      -2.0275      0.00000
    137      -1.9053      0.00000
    138      -1.7633      0.00000
    139      -1.6690      0.00000
    140      -1.6087      0.00000
    141      -1.5062      0.00000
    142      -1.4425      0.00000
    143      -1.3391      0.00000
    144      -1.2830      0.00000
    145      -1.1353      0.00000
    146      -1.0350      0.00000
    147      -0.9784      0.00000
    148      -0.8182      0.00000
    149      -0.8076      0.00000
    150      -0.6647      0.00000
    151      -0.5063      0.00000
    152      -0.4541      0.00000
    153      -0.3536      0.00000
    154      -0.2277      0.00000
    155      -0.1927      0.00000
    156      -0.0409      0.00000
    157       0.1182      0.00000
    158       0.2082      0.00000
    159       0.2711      0.00000
    160       0.2881      0.00000

 k-point    10 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4469      2.00000
      2     -25.3454      2.00000
      3     -24.8310      2.00000
      4     -24.5425      2.00000
      5     -24.2335      2.00000
      6     -23.9130      2.00000
      7     -23.6030      2.00000
      8     -23.2911      2.00000
      9     -22.9787      2.00000
     10     -22.6666      2.00000
     11     -22.3544      2.00000
     12     -22.0422      2.00000
     13     -21.7300      2.00000
     14     -21.4178      2.00000
     15     -21.1058      2.00000
     16     -20.7937      2.00000
     17     -20.4818      2.00000
     18     -20.1702      2.00000
     19     -19.8574      2.00000
     20     -19.5472      2.00000
     21     -19.2410      2.00000
     22     -18.9002      2.00000
     23     -18.7221      2.00000
     24     -18.5715      2.00000
     25     -17.1529      2.00000
     26     -17.1280      2.00000
     27     -16.4127      2.00000
     28     -16.1848      2.00000
     29     -15.8320      2.00000
     30     -15.5222      2.00000
     31     -15.2094      2.00000
     32     -14.8970      2.00000
     33     -14.5847      2.00000
     34     -14.2727      2.00000
     35     -13.9604      2.00000
     36     -13.6482      2.00000
     37     -13.3361      2.00000
     38     -13.0239      2.00000
     39     -12.7118      2.00000
     40     -12.3998      2.00000
     41     -12.0878      2.00000
     42     -12.0185      2.00000
     43     -11.9137      2.00000
     44     -11.7761      2.00000
     45     -11.6847      2.00000
     46     -11.6461      2.00000
     47     -11.4638      2.00000
     48     -11.2961      2.00000
     49     -11.2327      2.00000
     50     -11.1721      2.00000
     51     -11.1516      2.00000
     52     -11.0219      2.00000
     53     -10.8888      2.00000
     54     -10.8626      2.00000
     55     -10.8437      2.00000
     56     -10.6488      2.00000
     57     -10.5502      2.00000
     58     -10.5152      2.00000
     59     -10.4917      2.00000
     60     -10.3324      2.00000
     61     -10.2257      2.00000
     62     -10.1987      2.00000
     63     -10.1760      2.00000
     64     -10.0201      2.00000
     65      -9.9534      2.00000
     66      -9.9117      2.00000
     67      -9.8627      2.00000
     68      -9.7053      2.00000
     69      -9.5981      2.00000
     70      -9.5484      2.00000
     71      -9.3932      2.00000
     72      -9.2856      2.00000
     73      -9.2365      2.00000
     74      -9.0812      2.00000
     75      -8.9736      2.00000
     76      -8.9244      2.00000
     77      -8.7689      2.00000
     78      -8.6613      2.00000
     79      -8.6122      2.00000
     80      -8.4567      2.00000
     81      -8.3492      2.00000
     82      -8.3000      2.00000
     83      -8.1446      2.00000
     84      -8.0370      2.00000
     85      -7.9879      2.00000
     86      -7.8324      2.00000
     87      -7.7248      2.00000
     88      -7.6757      2.00000
     89      -7.5204      2.00000
     90      -7.4127      2.00000
     91      -7.3636      2.00000
     92      -7.2083      2.00000
     93      -7.1007      2.00000
     94      -7.0515      2.00000
     95      -6.8963      2.00000
     96      -6.7886      2.00000
     97      -6.7395      2.00000
     98      -6.5840      2.00000
     99      -6.4767      2.00000
    100      -6.4275      2.00000
    101      -6.2706      2.00000
    102      -6.1637      2.00000
    103      -6.1144      2.00000
    104      -5.9539      2.00000
    105      -5.8514      2.00000
    106      -5.8000      2.00000
    107      -5.6169      2.00000
    108      -5.5345      2.00000
    109      -5.4841      2.00000
    110      -5.2907      2.00000
    111      -5.2077      2.00000
    112      -5.1400      2.00000
    113      -4.9178      2.00000
    114      -4.8633      2.00000
    115      -4.6838      2.00000
    116      -4.5396      2.00000
    117      -4.4862      2.00000
    118      -4.2867      2.00000
    119      -4.2035      1.99978
    120      -4.1555      1.23570
    121      -4.0490      0.00000
    122      -3.7821      0.00000
    123      -3.6006      0.00000
    124      -3.5427      0.00000
    125      -3.3612      0.00000
    126      -3.1865      0.00000
    127      -2.8881      0.00000
    128      -2.8462      0.00000
    129      -2.7689      0.00000
    130      -2.5423      0.00000
    131      -2.4549      0.00000
    132      -2.3034      0.00000
    133      -2.1459      0.00000
    134      -2.1199      0.00000
    135      -1.9535      0.00000
    136      -1.8060      0.00000
    137      -1.7783      0.00000
    138      -1.7016      0.00000
    139      -1.5579      0.00000
    140      -1.4774      0.00000
    141      -1.4422      0.00000
    142      -1.1776      0.00000
    143      -1.1682      0.00000
    144      -1.1467      0.00000
    145      -1.1168      0.00000
    146      -0.9844      0.00000
    147      -0.8447      0.00000
    148      -0.8193      0.00000
    149      -0.7860      0.00000
    150      -0.5320      0.00000
    151      -0.5283      0.00000
    152      -0.5067      0.00000
    153      -0.3998      0.00000
    154      -0.2698      0.00000
    155      -0.2187      0.00000
    156      -0.1947      0.00000
    157      -0.1319      0.00000
    158       0.0927      0.00000
    159       0.1175      0.00000
    160       0.2141      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4436      2.00000
      2     -25.3476      2.00000
      3     -24.8306      2.00000
      4     -24.5424      2.00000
      5     -24.2335      2.00000
      6     -23.9129      2.00000
      7     -23.6030      2.00000
      8     -23.2911      2.00000
      9     -22.9786      2.00000
     10     -22.6666      2.00000
     11     -22.3544      2.00000
     12     -22.0421      2.00000
     13     -21.7300      2.00000
     14     -21.4178      2.00000
     15     -21.1058      2.00000
     16     -20.7937      2.00000
     17     -20.4818      2.00000
     18     -20.1702      2.00000
     19     -19.8574      2.00000
     20     -19.5471      2.00000
     21     -19.2410      2.00000
     22     -18.8997      2.00000
     23     -18.7224      2.00000
     24     -18.5728      2.00000
     25     -17.1611      2.00000
     26     -17.1301      2.00000
     27     -16.4112      2.00000
     28     -16.1831      2.00000
     29     -15.8261      2.00000
     30     -15.5181      2.00000
     31     -15.2044      2.00000
     32     -14.8921      2.00000
     33     -14.5798      2.00000
     34     -14.2677      2.00000
     35     -13.9555      2.00000
     36     -13.6433      2.00000
     37     -13.3311      2.00000
     38     -13.0190      2.00000
     39     -12.7069      2.00000
     40     -12.3948      2.00000
     41     -12.0829      2.00000
     42     -11.9192      2.00000
     43     -11.8923      2.00000
     44     -11.8754      2.00000
     45     -11.7711      2.00000
     46     -11.7297      2.00000
     47     -11.4589      2.00000
     48     -11.2777      2.00000
     49     -11.2149      2.00000
     50     -11.1464      2.00000
     51     -11.1442      2.00000
     52     -11.0224      2.00000
     53     -10.9525      2.00000
     54     -10.8670      2.00000
     55     -10.8387      2.00000
     56     -10.6369      2.00000
     57     -10.5778      2.00000
     58     -10.5117      2.00000
     59     -10.5002      2.00000
     60     -10.3132      2.00000
     61     -10.2512      2.00000
     62     -10.1851      2.00000
     63     -10.1806      2.00000
     64     -10.0018      2.00000
     65      -9.9390      2.00000
     66      -9.9387      2.00000
     67      -9.8706      2.00000
     68      -9.6860      2.00000
     69      -9.6250      2.00000
     70      -9.5548      2.00000
     71      -9.3740      2.00000
     72      -9.3124      2.00000
     73      -9.2430      2.00000
     74      -9.0620      2.00000
     75      -9.0004      2.00000
     76      -8.9310      2.00000
     77      -8.7497      2.00000
     78      -8.6882      2.00000
     79      -8.6187      2.00000
     80      -8.4375      2.00000
     81      -8.3760      2.00000
     82      -8.3065      2.00000
     83      -8.1254      2.00000
     84      -8.0639      2.00000
     85      -7.9944      2.00000
     86      -7.8132      2.00000
     87      -7.7517      2.00000
     88      -7.6822      2.00000
     89      -7.5011      2.00000
     90      -7.4396      2.00000
     91      -7.3702      2.00000
     92      -7.1891      2.00000
     93      -7.1276      2.00000
     94      -7.0581      2.00000
     95      -6.8770      2.00000
     96      -6.8156      2.00000
     97      -6.7460      2.00000
     98      -6.5648      2.00000
     99      -6.5036      2.00000
    100      -6.4342      2.00000
    101      -6.2519      2.00000
    102      -6.1908      2.00000
    103      -6.1205      2.00000
    104      -5.9359      2.00000
    105      -5.8768      2.00000
    106      -5.8045      2.00000
    107      -5.6092      2.00000
    108      -5.5542      2.00000
    109      -5.4868      2.00000
    110      -5.2898      2.00000
    111      -5.2259      2.00000
    112      -5.1222      2.00000
    113      -4.9407      2.00000
    114      -4.8499      2.00000
    115      -4.6204      2.00000
    116      -4.5431      2.00000
    117      -4.4930      2.00000
    118      -4.2802      2.00000
    119      -4.1857      1.98508
    120      -4.1430      0.55950
    121      -3.8317      0.00000
    122      -3.7172      0.00000
    123      -3.5271      0.00000
    124      -3.3201      0.00000
    125      -3.2610      0.00000
    126      -3.2023      0.00000
    127      -2.7933      0.00000
    128      -2.7322      0.00000
    129      -2.6082      0.00000
    130      -2.5142      0.00000
    131      -2.3744      0.00000
    132      -2.2759      0.00000
    133      -2.1653      0.00000
    134      -2.1494      0.00000
    135      -2.0810      0.00000
    136      -2.0014      0.00000
    137      -1.8045      0.00000
    138      -1.6749      0.00000
    139      -1.5832      0.00000
    140      -1.4733      0.00000
    141      -1.4524      0.00000
    142      -1.3540      0.00000
    143      -1.1933      0.00000
    144      -1.1411      0.00000
    145      -1.0365      0.00000
    146      -0.8750      0.00000
    147      -0.8297      0.00000
    148      -0.7230      0.00000
    149      -0.5730      0.00000
    150      -0.5226      0.00000
    151      -0.4103      0.00000
    152      -0.2573      0.00000
    153      -0.2104      0.00000
    154      -0.1585      0.00000
    155      -0.0982      0.00000
    156      -0.0742      0.00000
    157       0.0174      0.00000
    158       0.1005      0.00000
    159       0.1065      0.00000
    160       0.2141      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4387      2.00000
      2     -25.3517      2.00000
      3     -24.8299      2.00000
      4     -24.5425      2.00000
      5     -24.2335      2.00000
      6     -23.9128      2.00000
      7     -23.6030      2.00000
      8     -23.2911      2.00000
      9     -22.9786      2.00000
     10     -22.6665      2.00000
     11     -22.3543      2.00000
     12     -22.0421      2.00000
     13     -21.7299      2.00000
     14     -21.4178      2.00000
     15     -21.1057      2.00000
     16     -20.7937      2.00000
     17     -20.4818      2.00000
     18     -20.1701      2.00000
     19     -19.8573      2.00000
     20     -19.5471      2.00000
     21     -19.2411      2.00000
     22     -18.8987      2.00000
     23     -18.7225      2.00000
     24     -18.5747      2.00000
     25     -17.1610      2.00000
     26     -17.1346      2.00000
     27     -16.4165      2.00000
     28     -16.1888      2.00000
     29     -15.8316      2.00000
     30     -15.5236      2.00000
     31     -15.2099      2.00000
     32     -14.8976      2.00000
     33     -14.5853      2.00000
     34     -14.2732      2.00000
     35     -13.9610      2.00000
     36     -13.6488      2.00000
     37     -13.3366      2.00000
     38     -13.0245      2.00000
     39     -12.7124      2.00000
     40     -12.4003      2.00000
     41     -12.0883      2.00000
     42     -11.9823      2.00000
     43     -11.9077      2.00000
     44     -11.7766      2.00000
     45     -11.7557      2.00000
     46     -11.6937      2.00000
     47     -11.4644      2.00000
     48     -11.2859      2.00000
     49     -11.2028      2.00000
     50     -11.1519      2.00000
     51     -11.1468      2.00000
     52     -11.0422      2.00000
     53     -10.9105      2.00000
     54     -10.8547      2.00000
     55     -10.8443      2.00000
     56     -10.6573      2.00000
     57     -10.5539      2.00000
     58     -10.5174      2.00000
     59     -10.4803      2.00000
     60     -10.3349      2.00000
     61     -10.2268      2.00000
     62     -10.1902      2.00000
     63     -10.1655      2.00000
     64     -10.0242      2.00000
     65      -9.9441      2.00000
     66      -9.9172      2.00000
     67      -9.8542      2.00000
     68      -9.7086      2.00000
     69      -9.6013      2.00000
     70      -9.5395      2.00000
     71      -9.3964      2.00000
     72      -9.2895      2.00000
     73      -9.2276      2.00000
     74      -9.0844      2.00000
     75      -8.9775      2.00000
     76      -8.9156      2.00000
     77      -8.7721      2.00000
     78      -8.6652      2.00000
     79      -8.6034      2.00000
     80      -8.4599      2.00000
     81      -8.3530      2.00000
     82      -8.2912      2.00000
     83      -8.1478      2.00000
     84      -8.0409      2.00000
     85      -7.9790      2.00000
     86      -7.8356      2.00000
     87      -7.7287      2.00000
     88      -7.6669      2.00000
     89      -7.5235      2.00000
     90      -7.4166      2.00000
     91      -7.3548      2.00000
     92      -7.2115      2.00000
     93      -7.1046      2.00000
     94      -7.0427      2.00000
     95      -6.8994      2.00000
     96      -6.7925      2.00000
     97      -6.7306      2.00000
     98      -6.5871      2.00000
     99      -6.4807      2.00000
    100      -6.4188      2.00000
    101      -6.2740      2.00000
    102      -6.1675      2.00000
    103      -6.1059      2.00000
    104      -5.9575      2.00000
    105      -5.8523      2.00000
    106      -5.7911      2.00000
    107      -5.6277      2.00000
    108      -5.5365      2.00000
    109      -5.4763      2.00000
    110      -5.3022      2.00000
    111      -5.2030      2.00000
    112      -5.1235      2.00000
    113      -4.9283      2.00000
    114      -4.8473      2.00000
    115      -4.6617      2.00000
    116      -4.5551      2.00000
    117      -4.4718      2.00000
    118      -4.2808      2.00000
    119      -4.1855      1.98454
    120      -4.1545      1.18011
    121      -3.9132      0.00000
    122      -3.7460      0.00000
    123      -3.4887      0.00000
    124      -3.4051      0.00000
    125      -2.9805      0.00000
    126      -2.8504      0.00000
    127      -2.7030      0.00000
    128      -2.6028      0.00000
    129      -2.5231      0.00000
    130      -2.5180      0.00000
    131      -2.4448      0.00000
    132      -2.2831      0.00000
    133      -2.1621      0.00000
    134      -2.0838      0.00000
    135      -1.9812      0.00000
    136      -1.8361      0.00000
    137      -1.8119      0.00000
    138      -1.7443      0.00000
    139      -1.6351      0.00000
    140      -1.6305      0.00000
    141      -1.5132      0.00000
    142      -1.4586      0.00000
    143      -1.4200      0.00000
    144      -1.2144      0.00000
    145      -1.1623      0.00000
    146      -1.1054      0.00000
    147      -1.0569      0.00000
    148      -0.8955      0.00000
    149      -0.8539      0.00000
    150      -0.8102      0.00000
    151      -0.7881      0.00000
    152      -0.5424      0.00000
    153      -0.4765      0.00000
    154      -0.4334      0.00000
    155      -0.3237      0.00000
    156      -0.2288      0.00000
    157      -0.1639      0.00000
    158      -0.1015      0.00000
    159       0.0833      0.00000
    160       0.1486      0.00000

 k-point    13 :      -0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4391      2.00000
      2     -25.3519      2.00000
      3     -24.8297      2.00000
      4     -24.5426      2.00000
      5     -24.2335      2.00000
      6     -23.9128      2.00000
      7     -23.6030      2.00000
      8     -23.2911      2.00000
      9     -22.9786      2.00000
     10     -22.6665      2.00000
     11     -22.3543      2.00000
     12     -22.0421      2.00000
     13     -21.7299      2.00000
     14     -21.4178      2.00000
     15     -21.1057      2.00000
     16     -20.7937      2.00000
     17     -20.4818      2.00000
     18     -20.1701      2.00000
     19     -19.8573      2.00000
     20     -19.5471      2.00000
     21     -19.2411      2.00000
     22     -18.8986      2.00000
     23     -18.7225      2.00000
     24     -18.5744      2.00000
     25     -17.1527      2.00000
     26     -17.1353      2.00000
     27     -16.4215      2.00000
     28     -16.1939      2.00000
     29     -15.8408      2.00000
     30     -15.5311      2.00000
     31     -15.2181      2.00000
     32     -14.9058      2.00000
     33     -14.5935      2.00000
     34     -14.2814      2.00000
     35     -13.9692      2.00000
     36     -13.6570      2.00000
     37     -13.3448      2.00000
     38     -13.0326      2.00000
     39     -12.7206      2.00000
     40     -12.4085      2.00000
     41     -12.0965      2.00000
     42     -11.9964      2.00000
     43     -11.9739      2.00000
     44     -11.7848      2.00000
     45     -11.6654      2.00000
     46     -11.4726      2.00000
     47     -11.4592      2.00000
     48     -11.3047      2.00000
     49     -11.2404      2.00000
     50     -11.1891      2.00000
     51     -11.1603      2.00000
     52     -11.0626      2.00000
     53     -10.8713      2.00000
     54     -10.8526      2.00000
     55     -10.7753      2.00000
     56     -10.6816      2.00000
     57     -10.5284      2.00000
     58     -10.5243      2.00000
     59     -10.4460      2.00000
     60     -10.3631      2.00000
     61     -10.2104      2.00000
     62     -10.2069      2.00000
     63     -10.1375      2.00000
     64     -10.0512      2.00000
     65      -9.9614      2.00000
     66      -9.8961      2.00000
     67      -9.8202      2.00000
     68      -9.7357      2.00000
     69      -9.5819      2.00000
     70      -9.5083      2.00000
     71      -9.4235      2.00000
     72      -9.2699      2.00000
     73      -9.1965      2.00000
     74      -9.1116      2.00000
     75      -8.9577      2.00000
     76      -8.8842      2.00000
     77      -8.7992      2.00000
     78      -8.6455      2.00000
     79      -8.5720      2.00000
     80      -8.4871      2.00000
     81      -8.3333      2.00000
     82      -8.2599      2.00000
     83      -8.1749      2.00000
     84      -8.0211      2.00000
     85      -7.9477      2.00000
     86      -7.8628      2.00000
     87      -7.7090      2.00000
     88      -7.6355      2.00000
     89      -7.5507      2.00000
     90      -7.3969      2.00000
     91      -7.3233      2.00000
     92      -7.2387      2.00000
     93      -7.0849      2.00000
     94      -7.0113      2.00000
     95      -6.9266      2.00000
     96      -6.7727      2.00000
     97      -6.6992      2.00000
     98      -6.6143      2.00000
     99      -6.4609      2.00000
    100      -6.3873      2.00000
    101      -6.3009      2.00000
    102      -6.1470      2.00000
    103      -6.0754      2.00000
    104      -5.9844      2.00000
    105      -5.8319      2.00000
    106      -5.7624      2.00000
    107      -5.6502      2.00000
    108      -5.5151      2.00000
    109      -5.4511      2.00000
    110      -5.3225      2.00000
    111      -5.1642      2.00000
    112      -5.1383      2.00000
    113      -4.9278      2.00000
    114      -4.8088      2.00000
    115      -4.7261      2.00000
    116      -4.5565      2.00000
    117      -4.5138      2.00000
    118      -4.2863      2.00000
    119      -4.2066      1.99991
    120      -4.1700      1.81361
    121      -4.1352      0.25374
    122      -3.7745      0.00000
    123      -3.6025      0.00000
    124      -3.4485      0.00000
    125      -2.9552      0.00000
    126      -2.8963      0.00000
    127      -2.7809      0.00000
    128      -2.7278      0.00000
    129      -2.6871      0.00000
    130      -2.5382      0.00000
    131      -2.4526      0.00000
    132      -2.2712      0.00000
    133      -2.1970      0.00000
    134      -2.1356      0.00000
    135      -2.0428      0.00000
    136      -1.9793      0.00000
    137      -1.8718      0.00000
    138      -1.8119      0.00000
    139      -1.6399      0.00000
    140      -1.5851      0.00000
    141      -1.5607      0.00000
    142      -1.4857      0.00000
    143      -1.3339      0.00000
    144      -1.3185      0.00000
    145      -1.2403      0.00000
    146      -1.1754      0.00000
    147      -1.0756      0.00000
    148      -0.9292      0.00000
    149      -0.8601      0.00000
    150      -0.7639      0.00000
    151      -0.6316      0.00000
    152      -0.6145      0.00000
    153      -0.5472      0.00000
    154      -0.4922      0.00000
    155      -0.3041      0.00000
    156      -0.2803      0.00000
    157      -0.2333      0.00000
    158       0.0078      0.00000
    159       0.0427      0.00000
    160       0.0784      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
 10.508  13.981   0.001  -0.001   0.002  -0.005   0.007  -0.010
 13.981  18.600   0.001  -0.002   0.003  -0.007   0.009  -0.014
  0.001   0.001  -4.587   0.007  -0.009   8.971  -0.011   0.013
 -0.001  -0.002   0.007  -4.595   0.014  -0.011   8.982  -0.022
  0.002   0.003  -0.009   0.014  -4.600   0.013  -0.022   8.991
 -0.005  -0.007   8.971  -0.011   0.013 -19.693   0.016  -0.020
  0.007   0.009  -0.011   8.982  -0.022   0.016 -19.710   0.033
 -0.010  -0.014   0.013  -0.022   8.991  -0.020   0.033 -19.723
 total augmentation occupancy for first ion, spin component:           1
  8.567  -3.841   0.435  -0.681   0.873   0.081  -0.128   0.162
 -3.841   1.843  -0.271   0.420  -0.543  -0.049   0.078  -0.098
  0.435  -0.271   1.345  -0.234   0.295   0.095  -0.037   0.045
 -0.681   0.420  -0.234   1.586  -0.473  -0.037   0.133  -0.074
  0.873  -0.543   0.295  -0.473   1.795   0.045  -0.074   0.164
  0.081  -0.049   0.095  -0.037   0.045   0.008  -0.005   0.007
 -0.128   0.078  -0.037   0.133  -0.074  -0.005   0.013  -0.011
  0.162  -0.098   0.045  -0.074   0.164   0.007  -0.011   0.018


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


    CHARGE:  cpu time      8.4000: real time      8.4558
    FORLOC:  cpu time      0.6455: real time      0.6483
    FORNL :  cpu time     27.0237: real time     27.2583
    STRESS:  cpu time    136.9012: real time    138.1177
    FORCOR:  cpu time      2.0957: real time      2.1075
    FORHAR:  cpu time      1.0649: real time      1.0702
    MIXING:  cpu time      0.1369: real time      0.1376
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.63543

 E6    (eV) :    -3.4638
 E8    (eV) :    -1.1717
 % E8        : 25.28
    FORVDW:  cpu time      0.5994: real time      0.6025

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   109.56757   109.56757   109.56757
  Ewald  324789.81627322058.06740************  1901.35922 -1453.76591 -3125.19652
  Hartree326190.70879325465.10480************   546.75155  -390.83412  -908.59233
  E(xc)    -920.92383  -934.63215  -927.39184     9.22990    -7.22897   -15.04410
  Local  ************************647251.63299 -2233.53885  1670.03017  3679.81626
  n-local  -401.64605  -349.35168  -377.86131   -34.16088    27.12254    54.60033
  augment    13.34349    13.69133    13.49661    -0.22764     0.25568     0.51627
  Kinetic  3817.07198  4102.10232  3950.42567  -187.80426   153.35121   311.58000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.51188    -5.74128    -5.28400     0.20084    -0.10452    -0.31708
  -------------------------------------------------------------------------------------
  Total       2.93386     0.43699     1.89894     1.80988    -1.17393    -2.63717
  in kB       2.00833     0.29913     1.29989     1.23892    -0.80359    -1.80523
  external pressure =        1.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2340.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -88.932097212-44.018999571 71.736655643     0.000000000  0.000000000  0.013939875

  length of vectors
     5.846349083  6.376181981122.444836562     0.248841019  0.210234001  0.013939875


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+03 0.525E+02 -.146E+04   -.107E+03 -.544E+02 0.146E+04   0.346E+01 0.174E+01 -.243E+01   0.170E-02 0.948E-03 -.228E-01
   0.973E+02 0.481E+02 -.949E+03   -.102E+03 -.503E+02 0.953E+03   0.465E+01 0.230E+01 -.367E+01   -.468E-05 -.776E-04 -.384E-01
   0.946E+02 0.433E+02 -.134E+04   -.992E+02 -.456E+02 0.135E+04   0.467E+01 0.232E+01 -.348E+01   -.297E-04 0.279E-03 -.322E-01
   0.973E+02 0.482E+02 0.877E+02   -.102E+03 -.504E+02 -.835E+02   0.465E+01 0.230E+01 -.367E+01   -.531E-05 -.319E-05 -.398E-01
   0.973E+02 0.482E+02 0.217E+03   -.102E+03 -.504E+02 -.213E+03   0.465E+01 0.230E+01 -.367E+01   0.521E-05 0.832E-06 -.394E-01
   0.973E+02 0.482E+02 0.606E+03   -.102E+03 -.504E+02 -.602E+03   0.465E+01 0.230E+01 -.367E+01   -.175E-05 0.341E-05 -.380E-01
   0.973E+02 0.482E+02 -.301E+03   -.102E+03 -.504E+02 0.305E+03   0.465E+01 0.230E+01 -.367E+01   -.237E-04 -.108E-04 -.403E-01
   0.973E+02 0.482E+02 0.476E+03   -.102E+03 -.504E+02 -.472E+03   0.465E+01 0.230E+01 -.367E+01   -.100E-04 -.651E-05 -.384E-01
   0.974E+02 0.481E+02 0.865E+03   -.102E+03 -.503E+02 -.861E+03   0.465E+01 0.230E+01 -.367E+01   0.139E-03 -.398E-04 -.376E-01
   0.973E+02 0.482E+02 -.171E+03   -.102E+03 -.504E+02 0.176E+03   0.465E+01 0.230E+01 -.367E+01   0.332E-06 0.480E-06 -.403E-01
   0.973E+02 0.482E+02 0.347E+03   -.102E+03 -.504E+02 -.343E+03   0.465E+01 0.230E+01 -.367E+01   0.135E-04 0.829E-05 -.389E-01
   0.973E+02 0.482E+02 0.735E+03   -.102E+03 -.504E+02 -.731E+03   0.465E+01 0.230E+01 -.367E+01   0.336E-04 0.203E-04 -.377E-01
   0.973E+02 0.482E+02 -.560E+03   -.102E+03 -.504E+02 0.564E+03   0.465E+01 0.230E+01 -.367E+01   -.166E-05 -.144E-05 -.399E-01
   0.975E+02 0.489E+02 -.121E+04   -.102E+03 -.511E+02 0.121E+04   0.458E+01 0.226E+01 -.361E+01   -.229E-03 -.437E-03 -.366E-01
   0.970E+02 0.450E+02 0.125E+04   -.102E+03 -.475E+02 -.124E+04   0.448E+01 0.225E+01 -.342E+01   0.107E-01 0.467E-02 -.267E-01
   0.973E+02 0.482E+02 -.819E+03   -.102E+03 -.504E+02 0.823E+03   0.465E+01 0.230E+01 -.367E+01   0.331E-04 0.266E-04 -.388E-01
   0.973E+02 0.482E+02 -.430E+03   -.102E+03 -.504E+02 0.435E+03   0.465E+01 0.230E+01 -.367E+01   0.191E-05 0.187E-05 -.402E-01
   0.973E+02 0.482E+02 -.689E+03   -.102E+03 -.504E+02 0.694E+03   0.465E+01 0.230E+01 -.367E+01   0.365E-05 0.774E-05 -.394E-01
   0.102E+03 0.519E+02 0.134E+04   -.107E+03 -.545E+02 -.134E+04   0.441E+01 0.211E+01 -.351E+01   0.181E-01 0.916E-02 -.125E-01
   0.967E+02 0.499E+02 0.113E+04   -.101E+03 -.521E+02 -.112E+04   0.467E+01 0.233E+01 -.363E+01   0.136E-03 0.404E-03 -.314E-01
   0.973E+02 0.482E+02 -.418E+02   -.102E+03 -.504E+02 0.460E+02   0.465E+01 0.230E+01 -.367E+01   0.965E-05 0.497E-05 -.401E-01
   0.974E+02 0.480E+02 0.994E+03   -.102E+03 -.502E+02 -.989E+03   0.466E+01 0.230E+01 -.368E+01   0.196E-04 0.209E-03 -.365E-01
   0.974E+02 0.482E+02 -.108E+04   -.102E+03 -.504E+02 0.108E+04   0.466E+01 0.231E+01 -.366E+01   0.207E-03 0.244E-03 -.375E-01
   0.106E+03 0.517E+02 -.153E+04   -.110E+03 -.536E+02 0.153E+04   0.239E+01 0.122E+01 -.177E+01   -.362E-02 -.195E-02 -.703E-02
   0.238E+02 0.118E+02 -.915E+02   -.280E+02 -.139E+02 0.950E+02   0.438E+01 0.217E+01 -.350E+01   -.197E-05 -.164E-05 -.101E-01
   0.238E+02 0.118E+02 -.189E+03   -.280E+02 -.139E+02 0.192E+03   0.438E+01 0.217E+01 -.350E+01   -.181E-04 -.917E-05 -.976E-02
   0.238E+02 0.118E+02 -.156E+03   -.280E+02 -.139E+02 0.160E+03   0.438E+01 0.217E+01 -.351E+01   -.135E-04 -.864E-05 -.990E-02
   0.238E+02 0.118E+02 -.267E+02   -.280E+02 -.139E+02 0.302E+02   0.438E+01 0.217E+01 -.350E+01   0.354E-05 0.138E-05 -.101E-01
   0.238E+02 0.118E+02 -.124E+03   -.280E+02 -.139E+02 0.127E+03   0.438E+01 0.217E+01 -.350E+01   -.507E-05 -.224E-05 -.100E-01
   0.238E+02 0.118E+02 -.591E+02   -.280E+02 -.139E+02 0.626E+02   0.438E+01 0.217E+01 -.350E+01   0.108E-05 0.856E-07 -.101E-01
   0.239E+02 0.118E+02 -.286E+03   -.281E+02 -.139E+02 0.289E+03   0.438E+01 0.217E+01 -.350E+01   0.104E-03 0.103E-03 -.928E-02
   0.238E+02 0.118E+02 0.565E+01   -.280E+02 -.139E+02 -.216E+01   0.438E+01 0.217E+01 -.350E+01   0.291E-05 0.157E-05 -.999E-02
   0.238E+02 0.118E+02 0.135E+03   -.280E+02 -.139E+02 -.132E+03   0.438E+01 0.217E+01 -.350E+01   -.185E-05 -.177E-06 -.954E-02
   0.238E+02 0.118E+02 0.380E+02   -.280E+02 -.139E+02 -.345E+02   0.438E+01 0.217E+01 -.350E+01   0.367E-05 0.138E-05 -.989E-02
   0.338E+02 0.165E+02 -.383E+03   -.377E+02 -.185E+02 0.386E+03   0.433E+01 0.215E+01 -.341E+01   0.131E-03 0.121E-03 -.387E-02
   0.239E+02 0.112E+02 0.296E+03   -.282E+02 -.133E+02 -.293E+03   0.439E+01 0.217E+01 -.350E+01   0.183E-02 0.718E-03 -.837E-02
   0.238E+02 0.118E+02 -.221E+03   -.280E+02 -.139E+02 0.225E+03   0.438E+01 0.217E+01 -.351E+01   -.323E-04 -.779E-05 -.959E-02
   0.237E+02 0.117E+02 -.253E+03   -.280E+02 -.138E+02 0.257E+03   0.438E+01 0.217E+01 -.351E+01   -.541E-04 -.558E-04 -.947E-02
   0.214E+02 0.946E+01 -.351E+03   -.256E+02 -.116E+02 0.355E+03   0.437E+01 0.217E+01 -.350E+01   0.599E-03 0.336E-03 -.740E-02
   0.238E+02 0.118E+02 0.103E+03   -.280E+02 -.139E+02 -.993E+02   0.438E+01 0.217E+01 -.350E+01   0.144E-05 0.114E-05 -.966E-02
   0.238E+02 0.117E+02 0.200E+03   -.280E+02 -.138E+02 -.196E+03   0.438E+01 0.217E+01 -.351E+01   0.145E-04 -.176E-05 -.938E-02
   0.346E+02 0.168E+02 -.392E+03   -.384E+02 -.186E+02 0.395E+03   0.429E+01 0.213E+01 -.342E+01   -.217E-02 -.114E-02 0.816E-03
   0.238E+02 0.118E+02 0.704E+02   -.280E+02 -.139E+02 -.669E+02   0.438E+01 0.217E+01 -.350E+01   0.311E-05 0.133E-05 -.978E-02
   0.238E+02 0.118E+02 0.168E+03   -.280E+02 -.139E+02 -.164E+03   0.438E+01 0.217E+01 -.351E+01   -.901E-05 -.616E-05 -.944E-02
   0.235E+02 0.118E+02 0.265E+03   -.277E+02 -.139E+02 -.262E+03   0.438E+01 0.217E+01 -.351E+01   -.810E-04 -.689E-04 -.889E-02
   0.238E+02 0.118E+02 0.232E+03   -.280E+02 -.139E+02 -.229E+03   0.438E+01 0.217E+01 -.350E+01   -.515E-05 0.431E-04 -.924E-02
   0.267E+02 0.141E+02 0.326E+03   -.310E+02 -.162E+02 -.322E+03   0.439E+01 0.217E+01 -.352E+01   0.376E-02 0.197E-02 -.485E-02
   0.238E+02 0.122E+02 -.318E+03   -.280E+02 -.143E+02 0.321E+03   0.438E+01 0.217E+01 -.350E+01   -.160E-03 -.176E-03 -.876E-02
   -.101E+03 -.521E+02 -.141E+04   0.128E+03 0.658E+02 0.139E+04   -.271E+02 -.134E+02 0.225E+02   0.219E-03 0.545E-03 -.437E-01
   -.102E+03 -.506E+02 -.917E+03   0.130E+03 0.643E+02 0.895E+03   -.273E+02 -.135E+02 0.225E+02   0.115E-03 0.162E-04 -.484E-01
   -.102E+03 -.504E+02 -.108E+04   0.130E+03 0.641E+02 0.106E+04   -.273E+02 -.135E+02 0.225E+02   0.825E-04 0.159E-03 -.473E-01
   -.102E+03 -.504E+02 -.124E+04   0.130E+03 0.641E+02 0.122E+04   -.273E+02 -.135E+02 0.225E+02   -.197E-04 -.276E-03 -.467E-01
   -.102E+03 -.505E+02 -.755E+03   0.130E+03 0.642E+02 0.733E+03   -.273E+02 -.135E+02 0.225E+02   0.996E-04 0.473E-04 -.490E-01
   -.102E+03 -.505E+02 0.216E+03   0.130E+03 0.642E+02 -.238E+03   -.273E+02 -.135E+02 0.225E+02   -.712E-05 -.165E-05 -.499E-01
   -.102E+03 -.505E+02 -.431E+03   0.130E+03 0.642E+02 0.409E+03   -.273E+02 -.135E+02 0.225E+02   0.472E-04 0.218E-04 -.501E-01
   -.116E+03 -.571E+02 0.190E+04   0.148E+03 0.723E+02 -.193E+04   -.299E+02 -.145E+02 0.248E+02   -.188E-01 -.688E-02 0.308E-01
   -.113E+03 -.576E+02 0.182E+04   0.144E+03 0.726E+02 -.185E+04   -.290E+02 -.144E+02 0.239E+02   -.685E-02 -.434E-02 -.486E-02
   -.978E+02 -.438E+02 0.168E+04   0.125E+03 0.575E+02 -.170E+04   -.271E+02 -.134E+02 0.227E+02   0.103E-03 0.656E-03 -.297E-01
   -.102E+03 -.516E+02 0.151E+04   0.130E+03 0.653E+02 -.153E+04   -.273E+02 -.135E+02 0.225E+02   0.138E-03 -.176E-04 -.443E-01
   -.102E+03 -.506E+02 0.135E+04   0.130E+03 0.643E+02 -.137E+04   -.273E+02 -.135E+02 0.225E+02   -.123E-03 -.363E-03 -.470E-01
   -.102E+03 -.504E+02 0.119E+04   0.130E+03 0.641E+02 -.121E+04   -.273E+02 -.135E+02 0.225E+02   0.151E-04 0.476E-04 -.469E-01
   -.102E+03 -.505E+02 0.103E+04   0.130E+03 0.642E+02 -.105E+04   -.273E+02 -.135E+02 0.225E+02   -.301E-04 -.117E-04 -.472E-01
   -.102E+03 -.505E+02 0.864E+03   0.130E+03 0.642E+02 -.886E+03   -.273E+02 -.135E+02 0.225E+02   -.399E-04 -.226E-04 -.477E-01
   -.102E+03 -.505E+02 0.702E+03   0.130E+03 0.642E+02 -.724E+03   -.273E+02 -.135E+02 0.225E+02   -.259E-04 -.959E-05 -.482E-01
   -.102E+03 -.505E+02 0.540E+03   0.130E+03 0.642E+02 -.562E+03   -.273E+02 -.135E+02 0.225E+02   -.240E-04 -.127E-04 -.489E-01
   -.102E+03 -.505E+02 0.378E+03   0.130E+03 0.642E+02 -.400E+03   -.273E+02 -.135E+02 0.225E+02   -.231E-04 -.902E-05 -.494E-01
   -.103E+03 -.473E+02 -.156E+04   0.131E+03 0.611E+02 0.154E+04   -.275E+02 -.136E+02 0.231E+02   0.116E-02 0.507E-03 -.361E-01
   -.102E+03 -.505E+02 0.545E+02   0.130E+03 0.642E+02 -.763E+02   -.273E+02 -.135E+02 0.225E+02   -.370E-05 -.105E-05 -.503E-01
   -.102E+03 -.505E+02 -.107E+03   0.130E+03 0.642E+02 0.857E+02   -.273E+02 -.135E+02 0.225E+02   -.108E-05 0.152E-05 -.504E-01
   -.102E+03 -.505E+02 -.269E+03   0.130E+03 0.642E+02 0.248E+03   -.273E+02 -.135E+02 0.225E+02   0.325E-04 0.164E-04 -.504E-01
   -.102E+03 -.505E+02 -.593E+03   0.130E+03 0.642E+02 0.571E+03   -.273E+02 -.135E+02 0.225E+02   0.711E-04 0.391E-04 -.497E-01
   -.110E+03 -.565E+02 -.168E+04   0.139E+03 0.706E+02 0.166E+04   -.270E+02 -.134E+02 0.223E+02   0.471E-02 0.223E-02 -.245E-01
 -----------------------------------------------------------------------------------------------
   0.464E+03 0.229E+03 -.346E+03   -.881E-12 -.568E-13 0.273E-11   -.446E+03 -.221E+03 0.376E+03   0.119E-01 0.762E-02 -.202E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -61.80260    -30.59063     49.85277        -0.410416     -0.239479      0.202046
    -55.63451    -27.53759     44.87731        -0.018969     -0.009978      0.097638
    -55.79538    -27.03701     48.60891        -0.207032     -0.108080      0.337081
    -43.29832    -21.43151     34.92639        -0.019016     -0.010575      0.095933
    -37.29110    -17.87789     33.68252        -0.019035     -0.010583      0.095967
    -37.13023    -18.37847     29.95092        -0.018974     -0.010556      0.096194
    -43.45919    -20.93093     38.65798        -0.019027     -0.010585      0.095864
    -34.20706    -16.35137     31.19479        -0.019027     -0.010567      0.096102
    -34.04618    -16.85195     27.46319        -0.020981     -0.011442      0.098910
    -46.38237    -22.95803     37.41412        -0.019059     -0.010584      0.095906
    -40.21428    -19.90499     32.43866        -0.019004     -0.010569      0.096004
    -31.12301    -14.82485     28.70706        -0.018856     -0.010494      0.096603
    -46.54324    -22.45745     41.14572        -0.019077     -0.010588      0.095868
    -58.71855    -29.06411     47.36504        -0.038181     -0.020775      0.107347
    -24.95492    -11.77181     23.73160        -0.715427     -0.364219      0.576227
    -49.62729    -23.98397     43.63345        -0.019686     -0.010906      0.096102
    -49.46641    -24.48455     39.90185        -0.019086     -0.010609      0.095879
    -52.55046    -26.01107     42.38958        -0.018905     -0.010517      0.095584
    -27.87809    -13.79891     22.48773        -1.106958     -0.516462      0.937197
    -30.96214    -15.32543     24.97546        -0.076925     -0.050121      0.112600
    -40.37515    -19.40441     36.17025        -0.019037     -0.010579      0.095908
    -28.03896    -13.29833     26.21933        -0.024689     -0.013241      0.103506
    -52.71133    -25.51049     46.12118        -0.025616     -0.015583      0.097765
    -58.87942    -28.56353     51.09664        -1.479250     -0.745820      1.278240
    -44.25262    -21.32366     39.29800        -0.094385     -0.048026     -0.401846
    -53.34389    -26.40379     43.02960        -0.094850     -0.048283     -0.401689
    -47.33667    -22.85018     41.78573        -0.094306     -0.047973     -0.401867
    -41.16858    -19.79714     36.81027        -0.094336     -0.048006     -0.401838
    -50.25984    -24.87727     40.54187        -0.094286     -0.047988     -0.401896
    -47.17580    -23.35075     38.05413        -0.094329     -0.048002     -0.401844
    -53.50476    -25.90322     46.76119        -0.104998     -0.055836     -0.397203
    -44.09175    -21.82423     35.56640        -0.094358     -0.048013     -0.401811
    -37.92366    -18.77119     30.59094        -0.094453     -0.048066     -0.401589
    -38.08453    -18.27062     34.32254        -0.094348     -0.048015     -0.401775
    -62.59603    -30.98335     50.49279         0.100118      0.050998     -0.487434
    -25.74835    -12.16454     24.37161        -0.126362     -0.055933     -0.387481
    -50.42072    -24.37670     44.27346        -0.093377     -0.047694     -0.402560
    -56.42794    -27.93031     45.51733        -0.093482     -0.046874     -0.402543
    -56.58881    -27.42974     49.24892        -0.154970     -0.074252     -0.371934
    -35.00048    -16.74410     31.83481        -0.094397     -0.048029     -0.401683
    -34.83961    -17.24467     28.10321        -0.094440     -0.048035     -0.401139
    -59.67285    -28.95626     51.73666         0.289986      0.152145     -0.684509
    -41.00771    -20.29771     33.07867        -0.094398     -0.048032     -0.401746
    -31.91644    -15.21758     29.34707        -0.094317     -0.048061     -0.401775
    -31.75557    -15.71815     25.61548        -0.092554     -0.047286     -0.413562
    -28.83239    -13.69106     26.85934        -0.096173     -0.048795     -0.400546
    -28.67152    -14.19163     23.12775        -0.162129     -0.092363     -0.383571
    -59.51198    -29.45683     48.00506        -0.051549     -0.021200     -0.432053
    -54.95292    -26.62002     47.92935         0.347058      0.186262      0.133783
    -54.79205    -27.12059     44.19775         0.113592      0.058082      0.303322
    -51.86888    -25.09350     45.44161         0.121473      0.063916      0.302756
    -57.87610    -28.64711     46.68548         0.111339      0.055202      0.300736
    -48.78483    -23.56698     42.95388         0.113533      0.058620      0.305580
    -39.53269    -18.98742     35.49069         0.113384      0.058630      0.305908
    -45.70078    -22.04046     40.46615         0.113528      0.058642      0.305798
    -27.03564    -13.38191     21.80817         1.244175      0.598495     -0.604813
    -24.11246    -11.35482     23.05203         0.891363      0.447415     -0.282613
    -30.11968    -14.90843     24.29590         0.219434      0.111812      0.260936
    -27.19651    -12.88134     25.53977         0.127440      0.061698      0.304684
    -33.20373    -16.43495     26.78363         0.113040      0.058840      0.308410
    -30.28055    -14.40786     28.02750         0.114197      0.059374      0.307197
    -36.28777    -17.96147     29.27136         0.113302      0.058545      0.306094
    -33.36460    -15.93438     30.51523         0.113423      0.058602      0.306040
    -39.37182    -19.48799     31.75909         0.113481      0.058647      0.305961
    -36.44865    -17.46090     33.00296         0.113383      0.058605      0.305910
    -42.45587    -21.01451     34.24682         0.113538      0.058645      0.305888
    -60.96014    -30.17363     49.17321         0.204349      0.123499      0.355104
    -45.53991    -22.54103     36.73456         0.113422      0.058619      0.305921
    -42.61674    -20.51394     37.97842         0.113463      0.058615      0.305915
    -48.62396    -24.06755     39.22229         0.113365      0.058611      0.305902
    -51.70801    -25.59407     41.71002         0.113381      0.058631      0.305826
    -58.03697    -28.14654     50.41708         1.216258      0.616525     -0.570823
 -----------------------------------------------------------------------------------
    total drift:                               17.847838      8.834063     27.546166


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.01849203 eV

  energy  without entropy=     -481.01121279  energy(sigma->0) =     -481.01485241
 


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


    POTLOK:  cpu time      1.7101: real time      1.7184


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


 writing wavefunctions
     LOOP+:  cpu time   4017.3481: real time   4051.0551
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   778424. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     130802. kBytes
   fftplans  :     114701. kBytes
   grid      :     203480. kBytes
   one-center:         55. kBytes
   wavefun   :     299386. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4144.761
                            User time (sec):     4022.733
                          System time (sec):      122.028
                         Elapsed time (sec):     4180.050
  
                   Maximum memory used (kb):     1357884.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       735324
                          Major page faults:          121
                 Voluntary context switches:         1465
