 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  20:34:19
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  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

 TETIRR: Found     72 inequivalent tetrahedra from      150
 
 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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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     14.3544: real time     14.4426
 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      0.0048: real time      0.0048


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




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


    POTLOK:  cpu time      1.7569: real time      1.7660
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time    168.7210: real time    170.1297
 BZINTS: Fermi energy:   -4.162144;  240.000000 electrons
         Band energy:-0.285466E+04;  BLOECHL correction:   -0.005468
       DOS:  cpu time      0.0215: real time      0.0219
    CHARGE:  cpu time      8.3524: real time      8.4095
    MIXING:  cpu time      0.0621: real time      0.0624
    --------------------------------------------
      LOOP:  cpu time    178.9339: real time    180.4095

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) :-0.4763794E+03  (-0.7546993E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0708223 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) = 0.47921E-01    rms(broyden)= 0.47921E-01
  rms(prec ) = 0.59309E-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 =         0.00000000
  eigenvalues    EBANDS =     -2854.65623025
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37940254 eV

  energy without entropy =     -476.37940254  energy(sigma->0) =     -476.37940254


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




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


    POTLOK:  cpu time      1.7622: real time      1.7731
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time    193.8640: real time    195.5416
 BZINTS: Fermi energy:   -3.953890;  240.000000 electrons
         Band energy:-0.285508E+04;  BLOECHL correction:   -0.003618
       DOS:  cpu time      0.0204: real time      0.0205
    CHARGE:  cpu time      8.4015: real time      8.4562
    MIXING:  cpu time      0.0604: real time      0.0607
    --------------------------------------------
      LOOP:  cpu time    204.1226: real time    205.8662

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) :-0.1079935E+01  (-0.2403696E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        6.9179409 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017774      0.503771     -0.820982 electrons x Angstroem
 Tr[quadrupol]     -2078.575520

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125761 eV
 added-field ion interaction         28.762142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14444E+01    rms(broyden)= 0.14444E+01
  rms(prec ) = 0.18110E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0245
  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.20394683
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.45446440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.33680922
  PAW double counting   =     21642.54574868   -21692.46013709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2855.08060334
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.45933784 eV

  energy without entropy =     -477.45933784  energy(sigma->0) =     -477.45933784


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




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


    POTLOK:  cpu time      1.7417: real time      1.7525
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    182.2200: real time    183.7626
 BZINTS: Fermi energy:   -4.145475;  240.000000 electrons
         Band energy:-0.285432E+04;  BLOECHL correction:   -0.009297
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      8.3245: real time      8.3894
    MIXING:  cpu time      0.0628: real time      0.0631
    --------------------------------------------
      LOOP:  cpu time    192.3842: real time    194.0029

 eigenvalue-minimisations  :  5600
 total energy-change (2. order) : 0.1065264E+01  (-0.1910196E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0436321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.967193      0.478734     -0.780181 electrons x Angstroem
 Tr[quadrupol]     -2078.158732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113571 eV
 added-field ion interaction         27.332730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15522E+00    rms(broyden)= 0.15521E+00
  rms(prec ) = 0.18855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1099
  0.1897  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.78672452
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.67032110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26711191
  PAW double counting   =     21638.48297672   -21688.39333187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.31659642
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.39407398 eV

  energy without entropy =     -476.39407398  energy(sigma->0) =     -476.39407398


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




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


    POTLOK:  cpu time      1.7377: real time      1.7480
    SETDIJ:  cpu time      0.0149: real time      0.0149
     EDDAV:  cpu time    170.7183: real time    172.1568
 BZINTS: Fermi energy:   -4.171620;  240.000000 electrons
         Band energy:-0.285469E+04;  BLOECHL correction:   -0.002831
       DOS:  cpu time      0.0193: real time      0.0193
    CHARGE:  cpu time      8.3419: real time      8.3967
    MIXING:  cpu time      0.0642: real time      0.0645
    --------------------------------------------
      LOOP:  cpu time    180.8963: real time    182.4002

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) : 0.1246322E-01  (-0.1175860E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0787186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.957922      0.474146     -0.772703 electrons x Angstroem
 Tr[quadrupol]     -2078.008344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111405 eV
 added-field ion interaction         27.070753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11158E+00    rms(broyden)= 0.11157E+00
  rms(prec ) = 0.13936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2124
  0.4913  0.1152  0.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.52691427
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.01451352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25480380
  PAW double counting   =     21637.42189586   -21687.32987232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.69020111
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38161076 eV

  energy without entropy =     -476.38161076  energy(sigma->0) =     -476.38161076


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




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


    POTLOK:  cpu time      1.7326: real time      1.7418
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time    163.4803: real time    164.8932
 BZINTS: Fermi energy:   -4.184822;  240.000000 electrons
         Band energy:-0.285515E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      8.2717: real time      8.3271
    MIXING:  cpu time      0.0628: real time      0.0631
    --------------------------------------------
      LOOP:  cpu time    173.5720: real time    175.0499

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) :-0.1109631E-01  (-0.1143483E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0828376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.946873      0.468677     -0.763791 electrons x Angstroem
 Tr[quadrupol]     -2077.673547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108850 eV
 added-field ion interaction         26.758501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13588E+00    rms(broyden)= 0.13588E+00
  rms(prec ) = 0.17053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2408
  0.3862  0.3862  0.0305  0.1605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.21721716
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.24914254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24857564
  PAW double counting   =     21637.13863736   -21687.04667093
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2855.15068602
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.39270707 eV

  energy without entropy =     -476.39270707  energy(sigma->0) =     -476.39270707


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




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


    POTLOK:  cpu time      1.7310: real time      1.7405
    SETDIJ:  cpu time      0.0146: real time      0.0148
     EDDAV:  cpu time    163.4028: real time    164.7649
 BZINTS: Fermi energy:   -4.182598;  240.000000 electrons
         Band energy:-0.285525E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      8.2899: real time      8.3448
    MIXING:  cpu time      0.0661: real time      0.0664
    --------------------------------------------
      LOOP:  cpu time    173.5107: real time    174.9378

 eigenvalue-minimisations  :  4880
 total energy-change (2. order) :-0.2897154E-02  (-0.1793705E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0828851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.944619      0.467561     -0.761973 electrons x Angstroem
 Tr[quadrupol]     -2077.598722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108332 eV
 added-field ion interaction         26.694809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13568E+00    rms(broyden)= 0.13568E+00
  rms(prec ) = 0.17038E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3590
  0.5605  0.5605  0.0305  0.1399  0.5037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.15404272
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.08739034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24780290
  PAW double counting   =     21637.12586358   -21687.03402668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2855.25125867
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.39560422 eV

  energy without entropy =     -476.39560422  energy(sigma->0) =     -476.39560422


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




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


    POTLOK:  cpu time      1.7358: real time      1.7465
    SETDIJ:  cpu time      0.0166: real time      0.0166
     EDDAV:  cpu time    168.4946: real time    169.8829
 BZINTS: Fermi energy:   -4.200519;  240.000000 electrons
         Band energy:-0.285538E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      8.2910: real time      8.3441
    MIXING:  cpu time      0.0656: real time      0.0659
    --------------------------------------------
      LOOP:  cpu time    178.6107: real time    180.0632

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.5098156E-02  (-0.2965370E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0828448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.940956      0.465748     -0.759018 electrons x Angstroem
 Tr[quadrupol]     -2077.480895

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107493 eV
 added-field ion interaction         26.591284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13501E+00    rms(broyden)= 0.13501E+00
  rms(prec ) = 0.16984E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7272
  1.5012  1.5012  0.0305  0.1419  0.5943  0.5943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.05135646
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328617.86512306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24856671
  PAW double counting   =     21636.94625568   -21686.85447243
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2855.37664800
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40070238 eV

  energy without entropy =     -476.40070238  energy(sigma->0) =     -476.40070238


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




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


    POTLOK:  cpu time      1.7313: real time      1.7435
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time    190.2644: real time    191.8641
 BZINTS: Fermi energy:   -4.195602;  240.000000 electrons
         Band energy:-0.285607E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      8.2919: real time      8.3471
    MIXING:  cpu time      0.0674: real time      0.0679
    --------------------------------------------
      LOOP:  cpu time    200.3741: real time    202.0418

 eigenvalue-minimisations  :  5944
 total energy-change (2. order) :-0.2451908E-01  (-0.5268231E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0832523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.922788      0.456755     -0.744363 electrons x Angstroem
 Tr[quadrupol]     -2076.875713

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103382 eV
 added-field ion interaction         26.077863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13248E+00    rms(broyden)= 0.13248E+00
  rms(prec ) = 0.16783E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8544
  1.9278  1.9278  0.0305  0.1418  0.6885  0.6885  0.5760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.54204630
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328616.68526842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24893476
  PAW double counting   =     21636.39900572   -21686.30781582
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2856.07148627
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.42522146 eV

  energy without entropy =     -476.42522146  energy(sigma->0) =     -476.42522146


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




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


    POTLOK:  cpu time      1.7356: real time      1.7468
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time    169.8247: real time    171.2549
 BZINTS: Fermi energy:   -4.210744;  240.000000 electrons
         Band energy:-0.285676E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      8.2782: real time      8.3419
    MIXING:  cpu time      0.0694: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time    179.9293: real time    181.4349

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) :-0.2190125E-01  (-0.8955554E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0837689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.906020      0.448455     -0.730837 electrons x Angstroem
 Tr[quadrupol]     -2076.284200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099659 eV
 added-field ion interaction         25.603995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13052E+00    rms(broyden)= 0.13052E+00
  rms(prec ) = 0.16630E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8572
  1.1474  1.7621  1.7621  0.0305  0.1418  0.6940  0.6940  0.6255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.07190130
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328615.54575497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24826528
  PAW double counting   =     21636.61719542   -21686.52775767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2856.76033432
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44712271 eV

  energy without entropy =     -476.44712271  energy(sigma->0) =     -476.44712271


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




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


    POTLOK:  cpu time      1.7300: real time      1.7397
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    158.2204: real time    159.5560
 BZINTS: Fermi energy:   -4.195519;  240.000000 electrons
         Band energy:-0.285599E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      8.2906: real time      8.3484
    MIXING:  cpu time      0.0725: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time    168.3345: real time    169.7380

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2029772E-01  (-0.5953607E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0828432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.922790      0.456756     -0.744364 electrons x Angstroem
 Tr[quadrupol]     -2076.942180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103383 eV
 added-field ion interaction         26.077925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13197E+00    rms(broyden)= 0.13197E+00
  rms(prec ) = 0.16747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0770
  2.6319  2.6319  1.1150  1.1150  0.0305  0.1418  0.6632  0.6816  0.6816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.54210826
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328616.76558775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24962311
  PAW double counting   =     21635.75689785   -21685.66433330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2855.99489542
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.42682499 eV

  energy without entropy =     -476.42682499  energy(sigma->0) =     -476.42682499


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




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


    POTLOK:  cpu time      1.7356: real time      1.7451
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    190.9403: real time    192.8827
 BZINTS: Fermi energy:   -4.252324;  240.000000 electrons
         Band energy:-0.285770E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      8.2834: real time      8.3386
    MIXING:  cpu time      0.0716: real time      0.0725
    --------------------------------------------
      LOOP:  cpu time    201.0522: real time    203.0603

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) :-0.4250265E-01  (-0.1487817E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0837390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.886355      0.438722     -0.714974 electrons x Angstroem
 Tr[quadrupol]     -2075.423072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095380 eV
 added-field ion interaction         25.048275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12895E+00    rms(broyden)= 0.12895E+00
  rms(prec ) = 0.16502E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2620
  3.8016  3.8016  1.0703  1.0703  0.0305  0.1418  0.7533  0.7533  0.7169  0.4799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.52046101
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328614.07745109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25159169
  PAW double counting   =     21637.84561890   -21687.76049008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2857.69842033
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46932764 eV

  energy without entropy =     -476.46932764  energy(sigma->0) =     -476.46932764


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




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


    POTLOK:  cpu time      1.7380: real time      1.7478
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    163.2219: real time    164.6244
 BZINTS: Fermi energy:   -4.270179;  240.000000 electrons
         Band energy:-0.285876E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      8.2876: real time      8.3393
    MIXING:  cpu time      0.0759: real time      0.0763
    --------------------------------------------
      LOOP:  cpu time    173.3407: real time    174.8051

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.2691156E-01  (-0.1976675E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0842258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.863927      0.427621     -0.696883 electrons x Angstroem
 Tr[quadrupol]     -2074.477121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090614 eV
 added-field ion interaction         24.414462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12718E+00    rms(broyden)= 0.12718E+00
  rms(prec ) = 0.16365E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2513
  5.4655  2.9006  1.0320  1.0320  1.0508  0.0305  0.7008  0.7008  0.1418  0.3544
  0.3544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.89141354
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.40952131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25312717
  PAW double counting   =     21638.70761177   -21688.62596137
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2858.76227126
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49623919 eV

  energy without entropy =     -476.49623919  energy(sigma->0) =     -476.49623919


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




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


    POTLOK:  cpu time      1.7370: real time      1.7466
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time    157.3170: real time    158.6014
 BZINTS: Fermi energy:   -4.288621;  240.000000 electrons
         Band energy:-0.285881E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      8.3153: real time      8.3683
    MIXING:  cpu time      0.0788: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time    167.4684: real time    168.8159

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) :-0.1092078E-02  (-0.5399603E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0838967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.862991      0.427158     -0.696128 electrons x Angstroem
 Tr[quadrupol]     -2074.433014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090418 eV
 added-field ion interaction         24.388017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12733E+00    rms(broyden)= 0.12733E+00
  rms(prec ) = 0.16377E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1702
  5.8808  2.7141  1.1303  0.9970  0.9970  0.6992  0.6992  0.0305  0.1418  0.3570
  0.3570  0.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.86516438
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.33348481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25317866
  PAW double counting   =     21638.73478235   -21688.65324290
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2858.81309123
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49733127 eV

  energy without entropy =     -476.49733127  energy(sigma->0) =     -476.49733127


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




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


    POTLOK:  cpu time      1.7401: real time      1.7501
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    173.7059: real time    175.1846
 BZINTS: Fermi energy:   -4.296360;  240.000000 electrons
         Band energy:-0.285880E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      8.2993: real time      8.3530
    MIXING:  cpu time      0.0809: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time    183.8422: real time    185.3853

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.5251268E-03  (-0.1035075E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0839455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.863379      0.427350     -0.696441 electrons x Angstroem
 Tr[quadrupol]     -2074.447706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090500 eV
 added-field ion interaction         24.398983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12738E+00    rms(broyden)= 0.12738E+00
  rms(prec ) = 0.16382E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0877
  5.6506  2.8439  0.9923  0.9923  0.9867  0.7190  0.7190  0.4454  0.0305  0.1418
  0.2141  0.2141  0.1907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.87604908
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.36074925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25322084
  PAW double counting   =     21638.72782034   -21688.64623729
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2858.79627214
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49680614 eV

  energy without entropy =     -476.49680614  energy(sigma->0) =     -476.49680614


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




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


    POTLOK:  cpu time      1.7364: real time      1.7455
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time    144.8377: real time    146.0403
 BZINTS: Fermi energy:   -4.302092;  240.000000 electrons
         Band energy:-0.285874E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      8.2718: real time      8.3327
    MIXING:  cpu time      0.0834: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time    154.9497: real time    156.2228

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) : 0.1158251E-02  (-0.6045000E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0840775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.864543      0.427926     -0.697380 electrons x Angstroem
 Tr[quadrupol]     -2074.509296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090744 eV
 added-field ion interaction         24.431880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12749E+00    rms(broyden)= 0.12749E+00
  rms(prec ) = 0.16391E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1593
  6.6884  2.7579  0.9294  0.9294  0.9134  0.9134  0.0305  0.6098  0.6098  0.5760
  0.5760  0.4115  0.1418  0.1425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.90870212
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.45161197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25225408
  PAW double counting   =     21638.56985616   -21688.48800267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2858.73620788
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49564789 eV

  energy without entropy =     -476.49564789  energy(sigma->0) =     -476.49564789


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




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


    POTLOK:  cpu time      1.7355: real time      1.7442
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    172.3901: real time    173.8627
 BZINTS: Fermi energy:   -4.291061;  240.000000 electrons
         Band energy:-0.285907E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      8.2930: real time      8.3475
    MIXING:  cpu time      0.0886: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time    182.5280: real time    184.0644

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) :-0.6394358E-02  (-0.4472998E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0841371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.858449      0.424909     -0.692463 electrons x Angstroem
 Tr[quadrupol]     -2074.213368

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089469 eV
 added-field ion interaction         24.259639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12711E+00    rms(broyden)= 0.12711E+00
  rms(prec ) = 0.16360E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1165
  5.0606  3.1700  0.6845  1.0466  1.0466  0.0305  0.9750  0.9750  0.8286  0.8286
  0.6565  0.5811  0.5811  0.1418  0.1405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.73773562
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328611.95742140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25400544
  PAW double counting   =     21639.54404990   -21689.46387347
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2859.06590061
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.50204225 eV

  energy without entropy =     -476.50204225  energy(sigma->0) =     -476.50204225


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




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


    POTLOK:  cpu time      1.7357: real time      1.7452
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time    174.7378: real time    176.2356
 BZINTS: Fermi energy:   -4.293047;  240.000000 electrons
         Band energy:-0.285878E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      8.2713: real time      8.3298
    MIXING:  cpu time      0.0890: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time    184.8548: real time    186.4210

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) : 0.1354497E-01  (-0.1886690E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0834858 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.866980      0.429132     -0.699345 electrons x Angstroem
 Tr[quadrupol]     -2074.466905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091256 eV
 added-field ion interaction         24.500740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12778E+00    rms(broyden)= 0.12778E+00
  rms(prec ) = 0.16409E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0536
  4.9800  3.2293  1.0030  1.0030  0.9652  0.9652  0.8305  0.8305  0.6566  0.5944
  0.5944  0.0305  0.1418  0.4699  0.4231  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.97704964
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.46738004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25775112
  PAW double counting   =     21641.16804547   -21691.08851583
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2858.78480990
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48849728 eV

  energy without entropy =     -476.48849728  energy(sigma->0) =     -476.48849728


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




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


    POTLOK:  cpu time      1.7344: real time      1.7435
    SETDIJ:  cpu time      0.0177: real time      0.0178
     EDDAV:  cpu time    154.6969: real time    155.9632
 BZINTS: Fermi energy:   -4.293125;  240.000000 electrons
         Band energy:-0.285877E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      8.3122: real time      8.3637
    MIXING:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time    164.8624: real time    166.1899

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) :-0.1228497E-02  (-0.3842248E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0835485 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.866687      0.428987     -0.699109 electrons x Angstroem
 Tr[quadrupol]     -2074.478715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091194 eV
 added-field ion interaction         24.492450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12761E+00    rms(broyden)= 0.12761E+00
  rms(prec ) = 0.16396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9917
  4.9800  3.2293  1.0030  1.0030  0.9652  0.9652  0.8305  0.8305  0.6566  0.5944
  0.5944  0.0305  0.1418  0.4691  0.4240  0.1406  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.96882167
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.47915660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25651993
  PAW double counting   =     21640.44706549   -21690.36661285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2858.76572567
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48972578 eV

  energy without entropy =     -476.48972578  energy(sigma->0) =     -476.48972578


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




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


    POTLOK:  cpu time      1.7348: real time      1.7452
    SETDIJ:  cpu time      0.0155: real time      0.0156
     EDDAV:  cpu time    142.8244: real time    144.0256
 BZINTS: Fermi energy:   -4.295915;  240.000000 electrons
         Band energy:-0.285875E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      8.2799: real time      8.3313
    MIXING:  cpu time      0.0982: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time    152.9592: real time    154.2230

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.7989779E-03  (-0.2659791E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0834829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.867108      0.429195     -0.699449 electrons x Angstroem
 Tr[quadrupol]     -2074.489601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091283 eV
 added-field ion interaction         24.504359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12770E+00    rms(broyden)= 0.12770E+00
  rms(prec ) = 0.16403E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0112
  5.0256  3.2061  0.7652  0.9641  0.9641  0.6154  0.6154  0.9708  0.9708  0.8268
  0.8268  0.6602  0.5993  0.5993  0.0305  0.1418  0.2792  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.98064194
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.50164740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25716565
  PAW double counting   =     21640.76845929   -21690.68838905
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2858.75451950
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48892680 eV

  energy without entropy =     -476.48892680  energy(sigma->0) =     -476.48892680


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




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


    POTLOK:  cpu time      1.7349: real time      1.7436
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time    164.5680: real time    165.9522
 BZINTS: Fermi energy:   -4.297332;  240.000000 electrons
         Band energy:-0.285879E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      8.2865: real time      8.3407
    MIXING:  cpu time      0.1036: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    174.7118: real time    176.1596

 eigenvalue-minimisations  :  4936
 total energy-change (2. order) : 0.1245074E-03  (-0.1891095E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0833157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.866807      0.429046     -0.699206 electrons x Angstroem
 Tr[quadrupol]     -2074.462977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091220 eV
 added-field ion interaction         24.495843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12769E+00    rms(broyden)= 0.12769E+00
  rms(prec ) = 0.16401E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1760
  6.7725  2.8069  1.0936  1.0936  1.5433  1.5433  0.0305  0.9939  0.9939  0.6133
  0.6133  0.7927  0.7927  0.6213  0.6213  0.6381  0.4969  0.1418  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.97218970
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.46154872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25839655
  PAW double counting   =     21641.43616867   -21691.35686936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2858.78650140
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48880229 eV

  energy without entropy =     -476.48880229  energy(sigma->0) =     -476.48880229


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




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


    POTLOK:  cpu time      1.7371: real time      1.7467
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    158.4457: real time    159.7732
 BZINTS: Fermi energy:   -4.286905;  240.000000 electrons
         Band energy:-0.285918E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0063: real time      0.0064
    CHARGE:  cpu time      8.2702: real time      8.3230
    MIXING:  cpu time      0.1083: real time      0.1088
    --------------------------------------------
      LOOP:  cpu time    168.5788: real time    169.9693

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.6275942E-02  (-0.3614263E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0834438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.860279      0.425815     -0.693940 electrons x Angstroem
 Tr[quadrupol]     -2074.099960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089851 eV
 added-field ion interaction         24.311372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12722E+00    rms(broyden)= 0.12722E+00
  rms(prec ) = 0.16362E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3451
  9.0462  3.2124  1.2747  1.2747  1.8044  1.8044  1.1234  1.1234  0.0305  0.6445
  0.6445  0.7499  0.7499  0.6594  0.6594  0.6667  0.5755  0.5755  0.1418  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.78908733
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328611.88863850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25905989
  PAW double counting   =     21641.22381670   -21691.14439860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2859.18336731
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49507823 eV

  energy without entropy =     -476.49507823  energy(sigma->0) =     -476.49507823


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




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


    POTLOK:  cpu time      1.7341: real time      1.7430
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    165.2666: real time    166.6258
 BZINTS: Fermi energy:   -4.352719;  240.000000 electrons
         Band energy:-0.286172E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      8.2882: real time      8.3433
    MIXING:  cpu time      0.1085: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time    175.4145: real time    176.8388

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) :-0.3791173E-01  (-0.2960107E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0843839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.821632      0.406686     -0.662766 electrons x Angstroem
 Tr[quadrupol]     -2071.782655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081959 eV
 added-field ion interaction         23.219219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12561E+00    rms(broyden)= 0.12561E+00
  rms(prec ) = 0.16226E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3088
  8.8198  3.6388  1.2761  1.2761  1.7862  1.7862  1.0675  1.0675  0.0305  0.7265
  0.7265  0.6907  0.6907  0.6981  0.6981  0.6806  0.5379  0.5379  0.1418  0.4672
  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.70482565
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328608.30661774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25361906
  PAW double counting   =     21632.47872114   -21682.38828230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2861.72461803
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.53298996 eV

  energy without entropy =     -476.53298996  energy(sigma->0) =     -476.53298996


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




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


    POTLOK:  cpu time      1.7327: real time      1.7424
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time    157.7227: real time    159.1024
 BZINTS: Fermi energy:   -4.368765;  240.000000 electrons
         Band energy:-0.286240E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      8.2503: real time      8.3173
    MIXING:  cpu time      0.1167: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time    167.8412: real time    169.2985

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.3373621E-02  (-0.6590951E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0844655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.818493      0.405132     -0.660234 electrons x Angstroem
 Tr[quadrupol]     -2071.282683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081334 eV
 added-field ion interaction         23.130514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12560E+00    rms(broyden)= 0.12560E+00
  rms(prec ) = 0.16220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3024
  9.1917  3.6625  1.2749  1.2749  1.7801  1.7801  1.0657  1.0657  0.8508  0.8508
  0.0305  0.6750  0.6750  0.7035  0.7035  0.6922  0.5462  0.5462  0.5004  0.5004
  0.1418  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.61674539
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328607.53573262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25003051
  PAW double counting   =     21631.14107435   -21681.04818629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2862.40290995
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.52961634 eV

  energy without entropy =     -476.52961634  energy(sigma->0) =     -476.52961634


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




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


    POTLOK:  cpu time      1.7273: real time      1.7418
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time    189.6706: real time    191.2906
 BZINTS: Fermi energy:   -4.321208;  240.000000 electrons
         Band energy:-0.286348E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      8.3140: real time      8.3682
    MIXING:  cpu time      0.1173: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time    199.8551: real time    201.5446

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) :-0.9038472E-03  (-0.1277319E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0848937 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.810051      0.400953     -0.653423 electrons x Angstroem
 Tr[quadrupol]     -2070.462214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079665 eV
 added-field ion interaction         22.891916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12506E+00    rms(broyden)= 0.12506E+00
  rms(prec ) = 0.16172E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3933
 10.5888  3.7077  1.2714  1.2714  1.7919  1.7919  1.3735  1.3735  1.0425  1.0425
  0.0305  0.6054  0.6054  0.7434  0.7434  0.6645  0.6645  0.6324  0.6324  0.6321
  0.5544  0.1418  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.37981745
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328606.22433634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24829485
  PAW double counting   =     21630.68676265   -21680.59280012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2863.47762094
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.53052019 eV

  energy without entropy =     -476.53052019  energy(sigma->0) =     -476.53052019


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




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


    POTLOK:  cpu time      1.7290: real time      1.7393
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time    182.2581: real time    183.8562
 BZINTS: Fermi energy:   -4.328171;  240.000000 electrons
         Band energy:-0.286630E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      8.2767: real time      8.3290
    MIXING:  cpu time      0.1269: real time      0.1276
    --------------------------------------------
      LOOP:  cpu time    192.4134: real time    194.0749

 eigenvalue-minimisations  :  5656
 total energy-change (2. order) : 0.5300980E-02  (-0.4131576E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0845653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.791363      0.391703     -0.638349 electrons x Angstroem
 Tr[quadrupol]     -2068.297435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076032 eV
 added-field ion interaction         22.363805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12326E+00    rms(broyden)= 0.12326E+00
  rms(prec ) = 0.16006E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3770
  9.8257  4.3713  1.2700  1.2700  1.8335  1.8335  1.6171  1.6171  0.9683  0.9683
  0.0305  0.8101  0.8101  0.6276  0.6276  0.6033  0.6033  0.6632  0.6632  0.6570
  0.5479  0.5479  0.1418  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.85533910
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328602.87538478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24952105
  PAW double counting   =     21629.88290809   -21679.78646061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2866.30050430
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.52521921 eV

  energy without entropy =     -476.52521921  energy(sigma->0) =     -476.52521921


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




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


    POTLOK:  cpu time      1.7266: real time      1.7362
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time    185.2100: real time    186.9487
 BZINTS: Fermi energy:   -4.326248;  240.000000 electrons
         Band energy:-0.286907E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0063: real time      0.0064
    CHARGE:  cpu time      8.3005: real time      8.3547
    MIXING:  cpu time      0.1291: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time    195.3855: real time    197.1890

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.4486737E-01  (-0.8035932E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0833349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.792851      0.392440     -0.639549 electrons x Angstroem
 Tr[quadrupol]     -2066.394999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076318 eV
 added-field ion interaction         22.405852 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12167E+00    rms(broyden)= 0.12167E+00
  rms(prec ) = 0.15846E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3680
  9.5841  4.7373  1.2697  1.2697  1.9348  1.9348  1.5917  1.5917  0.0305  0.9198
  0.9198  0.9546  0.9546  0.5740  0.5740  0.6642  0.6642  0.6706  0.6706  0.6700
  0.5975  0.5975  0.5413  0.1418  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.89709989
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328600.11127267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25139128
  PAW double counting   =     21629.38398328   -21679.28290500
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2869.06801088
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48035184 eV

  energy without entropy =     -476.48035184  energy(sigma->0) =     -476.48035184


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




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


    POTLOK:  cpu time      1.7241: real time      1.7368
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time    166.9212: real time    168.7272
 BZINTS: Fermi energy:   -4.250925;  240.000000 electrons
         Band energy:-0.287207E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0072
    CHARGE:  cpu time      8.2811: real time      8.3376
    MIXING:  cpu time      0.1342: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time    177.0842: real time    178.9605

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) : 0.4678644E-01  (-0.8845572E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0824870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.793043      0.392535     -0.639704 electrons x Angstroem
 Tr[quadrupol]     -2064.296008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.076355 eV
 added-field ion interaction         22.411280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12051E+00    rms(broyden)= 0.12051E+00
  rms(prec ) = 0.15714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3341
  9.2844  4.9906  1.2697  1.2697  1.9916  1.9916  1.5495  1.5495  0.9721  0.9721
  0.0305  0.9500  0.9500  0.1418  0.5816  0.5816  0.6833  0.6833  0.6573  0.6396
  0.6396  0.6109  0.6109  0.5288  0.1406  0.4170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.90249094
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328597.07608949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25699370
  PAW double counting   =     21629.27580098   -21679.17204458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2872.07007921
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.43356540 eV

  energy without entropy =     -476.43356540  energy(sigma->0) =     -476.43356540


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




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


    POTLOK:  cpu time      1.7333: real time      1.7420
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time    171.3048: real time    172.7483
 BZINTS: Fermi energy:   -4.255645;  240.000000 electrons
         Band energy:-0.287401E+04;  BLOECHL correction:   -0.009944
       DOS:  cpu time      0.0201: real time      0.0201
    CHARGE:  cpu time      8.3643: real time      8.4167
    MIXING:  cpu time      0.1396: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time    181.5790: real time    183.0845

 eigenvalue-minimisations  :  5200
 total energy-change (2. order) : 0.2460979E-01  (-0.9925321E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0655006 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.802333      0.397134     -0.647198 electrons x Angstroem
 Tr[quadrupol]     -2063.062725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078154 eV
 added-field ion interaction         22.673833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73814E-01    rms(broyden)= 0.73814E-01
  rms(prec ) = 0.75318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2851
  9.2922  4.9787  1.2696  1.2696  1.9924  1.9924  1.5495  1.5495  0.9730  0.9730
  0.9510  0.9510  0.0305  0.5820  0.5820  0.6841  0.6841  0.6559  0.6385  0.6385
  0.6113  0.6113  0.5278  0.1418  0.4233  0.1406  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.16324509
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328595.37812841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25968846
  PAW double counting   =     21627.74204942   -21677.63413266
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2874.01103977
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40895561 eV

  energy without entropy =     -476.40895561  energy(sigma->0) =     -476.40895561


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




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


    POTLOK:  cpu time      1.7333: real time      1.7422
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time    154.9804: real time    156.5294
 BZINTS: Fermi energy:   -4.257448;  240.000000 electrons
         Band energy:-0.287422E+04;  BLOECHL correction:   -0.009715
       DOS:  cpu time      0.0201: real time      0.0201
    CHARGE:  cpu time      8.3345: real time      8.3891
    MIXING:  cpu time      0.1451: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time    165.2265: real time    166.8405

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) :-0.1915751E-03  (-0.5318445E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0672182 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.799801      0.395880     -0.645155 electrons x Angstroem
 Tr[quadrupol]     -2062.909217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.077662 eV
 added-field ion interaction         22.602257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70066E-01    rms(broyden)= 0.70066E-01
  rms(prec ) = 0.71561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2422
  9.4930  4.7744  1.2696  1.2696  1.6128  1.6128  1.7305  1.7305  0.9329  0.9329
  0.9969  0.9969  0.0305  0.6748  0.6748  0.5578  0.5578  0.7046  0.6599  0.6599
  0.6033  0.6033  0.5385  0.3902  0.3902  0.1418  0.1406  0.0989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.09216095
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328595.09865803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26042078
  PAW double counting   =     21627.83229803   -21677.72496814
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2874.21976303
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40914718 eV

  energy without entropy =     -476.40914718  energy(sigma->0) =     -476.40914718


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




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


    POTLOK:  cpu time      1.7314: real time      1.7425
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    173.2207: real time    174.7047
 BZINTS: Fermi energy:   -4.257020;  240.000000 electrons
         Band energy:-0.287435E+04;  BLOECHL correction:   -0.009835
       DOS:  cpu time      0.0192: real time      0.0193
    CHARGE:  cpu time      8.3713: real time      8.4259
    MIXING:  cpu time      0.1465: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time    183.5004: real time    185.0565

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) : 0.9597675E-04  (-0.8203687E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0663836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.799579      0.395770     -0.644977 electrons x Angstroem
 Tr[quadrupol]     -2062.794758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.077619 eV
 added-field ion interaction         22.595998 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72478E-01    rms(broyden)= 0.72478E-01
  rms(prec ) = 0.73885E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2710
  8.6117  5.6995  1.2695  1.2695  1.8747  1.8747  1.6755  1.6755  1.0914  1.0914
  0.9271  0.9271  0.9141  0.9141  0.0305  0.5832  0.5832  0.6602  0.6602  0.6480
  0.6480  0.6322  0.5965  0.5965  0.1418  0.5435  0.5004  0.1406  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.08594539
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328594.96527268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25928913
  PAW double counting   =     21627.08680329   -21676.97824878
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2874.34692981
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40905121 eV

  energy without entropy =     -476.40905121  energy(sigma->0) =     -476.40905121


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      1.7297: real time      1.7388
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time    179.4397: real time    181.0218
 BZINTS: Fermi energy:   -4.255239;  240.000000 electrons
         Band energy:-0.287048E+04;  BLOECHL correction:   -0.001626
       DOS:  cpu time      0.0190: real time      0.0190
    CHARGE:  cpu time      8.3175: real time      8.3794
    MIXING:  cpu time      0.1564: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time    189.6796: real time    191.3336

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.8860447E-03  (-0.4972092E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0827397 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.817749      0.404764     -0.659633 electrons x Angstroem
 Tr[quadrupol]     -2065.724149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081186 eV
 added-field ion interaction         23.109473 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11626E+00    rms(broyden)= 0.11626E+00
  rms(prec ) = 0.15124E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2645
  8.5494  5.2612  1.6477  1.6477  1.2694  1.2694  1.7249  1.7249  1.8123  1.8123
  0.9250  0.9250  0.9423  0.9423  0.0305  0.5859  0.5859  0.6552  0.6552  0.6628
  0.6628  0.6353  0.5966  0.5966  0.5499  0.1418  0.4516  0.4516  0.1406  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.59585225
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328599.32150839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25552484
  PAW double counting   =     21632.56443264   -21682.46745814
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2870.48437063
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40816516 eV

  energy without entropy =     -476.40816516  energy(sigma->0) =     -476.40816516


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      1.7299: real time      1.7389
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time    163.6163: real time    165.1390
 BZINTS: Fermi energy:   -4.237952;  240.000000 electrons
         Band energy:-0.286981E+04;  BLOECHL correction:   -0.004926
       DOS:  cpu time      0.0193: real time      0.0194
    CHARGE:  cpu time      8.3600: real time      8.4171
    MIXING:  cpu time      0.1627: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time    173.9043: real time    175.4942

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1403935E-01  (-0.1875172E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0775156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831072      0.411358     -0.670380 electrons x Angstroem
 Tr[quadrupol]     -2066.380711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083853 eV
 added-field ion interaction         23.485972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81731E-01    rms(broyden)= 0.81731E-01
  rms(prec ) = 0.10614E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2827
  7.0023  7.0023  2.3224  2.3224  1.2694  1.2694  1.6741  1.6741  1.5830  1.5830
  1.0480  1.0480  0.8914  0.8914  0.0305  0.6923  0.6923  0.6586  0.6586  0.1418
  0.5865  0.5865  0.5279  0.5279  0.5978  0.5978  0.5823  0.5823  0.4990  0.1406
  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.96968439
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328600.35027766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26313217
  PAW double counting   =     21638.45476355   -21688.36751980
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2869.81327072
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.39412581 eV

  energy without entropy =     -476.39412581  energy(sigma->0) =     -476.39412581


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      1.7258: real time      1.7351
    SETDIJ:  cpu time      0.0169: real time      0.0169
     EDDAV:  cpu time    194.4408: real time    196.0791
 BZINTS: Fermi energy:   -4.169362;  240.000000 electrons
         Band energy:-0.286584E+04;  BLOECHL correction:   -0.007856
       DOS:  cpu time      0.0202: real time      0.0203
    CHARGE:  cpu time      8.3697: real time      8.4268
    MIXING:  cpu time      0.1680: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time    204.7414: real time    206.4471

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) :-0.2286950E-01  (-0.1341922E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0440322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.888182      0.439626     -0.716448 electrons x Angstroem
 Tr[quadrupol]     -2069.693527

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095774 eV
 added-field ion interaction         25.099893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22759E+00    rms(broyden)= 0.22759E+00
  rms(prec ) = 0.27196E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2431
  7.0339  7.0339  2.3843  2.3843  1.2694  1.2694  1.6902  1.6902  1.4696  1.4696
  1.0693  1.0693  0.8878  0.8878  0.0305  0.6834  0.6834  0.6575  0.6575  0.5931
  0.5931  0.5781  0.5781  0.5795  0.5795  0.5393  0.5393  0.1418  0.4285  0.1406
  0.0790  0.0883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.57168466
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328605.94935036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26470347
  PAW double counting   =     21639.67512439   -21689.58798630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2865.84053344
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41699531 eV

  energy without entropy =     -476.41699531  energy(sigma->0) =     -476.41699531


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      1.7316: real time      1.7411
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time    161.2116: real time    162.6570
 BZINTS: Fermi energy:   -4.189738;  240.000000 electrons
         Band energy:-0.286107E+04;  BLOECHL correction:   -0.004972
       DOS:  cpu time      0.0196: real time      0.0197
    CHARGE:  cpu time      8.3678: real time      8.4199
    MIXING:  cpu time      0.1765: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time    171.5217: real time    173.0297

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) : 0.3466563E-01  (-0.2181891E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0736536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.904339      0.447623     -0.729481 electrons x Angstroem
 Tr[quadrupol]     -2073.054248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099290 eV
 added-field ion interaction         25.556490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56348E-01    rms(broyden)= 0.56346E-01
  rms(prec ) = 0.73571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2080
  7.0016  7.0016  2.4006  2.4006  1.2694  1.2694  1.6895  1.6895  1.6583  1.2374
  1.0963  1.0963  0.8877  0.8877  0.6885  0.6885  0.6556  0.6556  0.5942  0.5942
  0.5867  0.5735  0.5812  0.5812  0.5338  0.5338  0.0305  0.4306  0.1418  0.0949
  0.0949  0.1406  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.02476561
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328611.14488398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26982017
  PAW double counting   =     21641.40911865   -21691.32550525
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2861.06500715
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38232968 eV

  energy without entropy =     -476.38232968  energy(sigma->0) =     -476.38232968


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      1.7312: real time      1.7407
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time    168.5443: real time    169.9602
 BZINTS: Fermi energy:   -4.196735;  240.000000 electrons
         Band energy:-0.285958E+04;  BLOECHL correction:   -0.000992
       DOS:  cpu time      0.0193: real time      0.0194
    CHARGE:  cpu time      8.3081: real time      8.3598
    MIXING:  cpu time      0.1820: real time      0.1829
    --------------------------------------------
      LOOP:  cpu time    178.7994: real time    180.2775

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) :-0.9739862E-02  (-0.6339361E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0824776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.907336      0.449107     -0.731898 electrons x Angstroem
 Tr[quadrupol]     -2074.082566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099949 eV
 added-field ion interaction         25.641197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12824E+00    rms(broyden)= 0.12824E+00
  rms(prec ) = 0.16394E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2939
  6.9299  6.9299  3.5195  3.5195  1.9187  1.9187  1.2694  1.2694  1.5121  1.5121
  1.0324  1.0324  0.9497  0.9497  0.6570  0.6570  0.5940  0.5940  0.6568  0.6568
  0.6655  0.6655  0.6691  0.6159  0.6159  0.5528  0.5203  0.5203  0.0305  0.3476
  0.3476  0.1418  0.1406  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.10881350
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328612.71609279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26094837
  PAW double counting   =     21636.78469076   -21686.69490812
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2859.58488352
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.39206954 eV

  energy without entropy =     -476.39206954  energy(sigma->0) =     -476.39206954


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      1.7319: real time      1.7413
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    171.9115: real time    173.4042
 BZINTS: Fermi energy:   -4.168406;  240.000000 electrons
         Band energy:-0.285946E+04;  BLOECHL correction:   -0.006572
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time      8.3426: real time      8.4228
    MIXING:  cpu time      0.1930: real time      0.1939
    --------------------------------------------
      LOOP:  cpu time    182.2107: real time    183.7940

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) : 0.1061046E-01  (-0.4803480E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0653527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.922435      0.456581     -0.744078 electrons x Angstroem
 Tr[quadrupol]     -2074.286450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103303 eV
 added-field ion interaction         26.067897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27079E-01    rms(broyden)= 0.27078E-01
  rms(prec ) = 0.27588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3011
  7.4879  7.4879  3.7057  3.7057  2.0241  2.0241  1.2694  1.2694  1.4193  1.4193
  0.9181  0.9181  0.9495  0.9495  0.7596  0.7596  0.0305  0.5939  0.5939  0.6574
  0.6574  0.6504  0.6504  0.6044  0.6044  0.5704  0.5704  0.5413  0.5413  0.1418
  0.3227  0.3227  0.1406  0.1974  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.53215925
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328613.26265475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26648121
  PAW double counting   =     21636.66487672   -21686.57404356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2859.45764022
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38145909 eV

  energy without entropy =     -476.38145909  energy(sigma->0) =     -476.38145909


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      1.7302: real time      1.7395
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    160.9963: real time    162.3940
 BZINTS: Fermi energy:   -4.156371;  240.000000 electrons
         Band energy:-0.285716E+04;  BLOECHL correction:   -0.006394
       DOS:  cpu time      0.0205: real time      0.0205
    CHARGE:  cpu time      8.3179: real time      8.3907
    MIXING:  cpu time      0.1973: real time      0.1990
    --------------------------------------------
      LOOP:  cpu time    171.2727: real time    172.7542

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) : 0.8499128E-04  (-0.7053015E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0619394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.942650      0.466586     -0.760384 electrons x Angstroem
 Tr[quadrupol]     -2076.049593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107881 eV
 added-field ion interaction         26.639153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46019E-01    rms(broyden)= 0.46018E-01
  rms(prec ) = 0.52114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2655
  7.4442  7.4442  3.7429  3.7429  2.0048  2.0048  1.2694  1.2694  1.4264  1.4264
  0.9181  0.9181  0.9574  0.9574  0.7516  0.7516  0.5947  0.5947  0.6586  0.6586
  0.6521  0.6521  0.6061  0.6061  0.5705  0.5705  0.5476  0.5476  0.0305  0.3214
  0.3214  0.1418  0.1173  0.1173  0.1406  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.09883809
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328616.12713096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26463770
  PAW double counting   =     21637.48888871   -21687.39856293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2857.15740697
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38137409 eV

  energy without entropy =     -476.38137409  energy(sigma->0) =     -476.38137409


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      1.7310: real time      1.7417
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    155.7468: real time    157.0088
 BZINTS: Fermi energy:   -4.155141;  240.000000 electrons
         Band energy:-0.285672E+04;  BLOECHL correction:   -0.006353
       DOS:  cpu time      0.0201: real time      0.0201
    CHARGE:  cpu time      8.3562: real time      8.4095
    MIXING:  cpu time      0.2073: real time      0.2083
    --------------------------------------------
      LOOP:  cpu time    166.0707: real time    167.3977

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.3798024E-03  (-0.2192582E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0629620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.945545      0.468019     -0.762720 electrons x Angstroem
 Tr[quadrupol]     -2076.350086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108544 eV
 added-field ion interaction         26.720976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35536E-01    rms(broyden)= 0.35536E-01
  rms(prec ) = 0.39557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2623
  6.9321  6.9321  4.2955  4.2955  1.2694  1.2694  1.7368  1.7368  1.3937  1.3937
  1.0139  1.0139  0.9348  0.9348  0.9254  0.9254  0.0305  0.6665  0.6665  0.6484
  0.6484  0.5965  0.5965  0.5576  0.5576  0.6222  0.6222  0.6052  0.5543  0.4526
  0.4526  0.3366  0.3366  0.1418  0.3910  0.1406  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.17999761
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328616.64500133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26420690
  PAW double counting   =     21637.12699038   -21687.03579944
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2856.72075068
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38099429 eV

  energy without entropy =     -476.38099429  energy(sigma->0) =     -476.38099429


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      1.7222: real time      1.7311
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time    164.5493: real time    165.9251
 BZINTS: Fermi energy:   -4.154405;  240.000000 electrons
         Band energy:-0.285369E+04;  BLOECHL correction:   -0.004737
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time      8.3333: real time      8.3867
    MIXING:  cpu time      0.2142: real time      0.2152
    --------------------------------------------
      LOOP:  cpu time    174.8499: real time    176.2891

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) : 0.9835363E-03  (-0.5955289E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0730962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962533      0.476428     -0.776423 electrons x Angstroem
 Tr[quadrupol]     -2078.522788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112480 eV
 added-field ion interaction         27.201057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62334E-01    rms(broyden)= 0.62334E-01
  rms(prec ) = 0.78645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2880
  7.5974  7.5974  4.3686  4.3686  1.9634  1.9634  1.2694  1.2694  1.2866  1.2866
  1.0529  1.0529  0.8625  0.8625  0.9054  0.9054  0.0305  0.5638  0.5638  0.7479
  0.5896  0.5896  0.6527  0.6527  0.6696  0.6696  0.6428  0.6428  0.5314  0.5314
  0.5044  0.1418  0.3389  0.3389  0.1406  0.0790  0.3553  0.3553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.65614322
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.14649859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26085406
  PAW double counting   =     21636.25040044   -21686.15817028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.69210187
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38001076 eV

  energy without entropy =     -476.38001076  energy(sigma->0) =     -476.38001076


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      1.7265: real time      1.7355
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time    155.3772: real time    156.7034
 BZINTS: Fermi energy:   -4.148719;  240.000000 electrons
         Band energy:-0.285437E+04;  BLOECHL correction:   -0.006294
       DOS:  cpu time      0.0185: real time      0.0185
    CHARGE:  cpu time      8.3723: real time      8.4240
    MIXING:  cpu time      0.2247: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time    165.7319: real time    167.1198

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) : 0.9469630E-04  (-0.9392186E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0653711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961056      0.475697     -0.775232 electrons x Angstroem
 Tr[quadrupol]     -2077.991657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112135 eV
 added-field ion interaction         27.159324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11788E-01    rms(broyden)= 0.11787E-01
  rms(prec ) = 0.12247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3002
  7.5115  7.5115  4.8014  4.8014  2.0081  2.0081  1.2694  1.2694  1.2298  1.2298
  1.3052  1.3052  0.9379  0.9379  0.9335  0.9335  0.0305  0.5260  0.5260  0.7070
  0.7070  0.5911  0.5911  0.6326  0.6326  0.6073  0.6073  0.5883  0.5883  0.5930
  0.5462  0.1418  0.3378  0.3378  0.4253  0.4253  0.1406  0.0790  0.3515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.61475524
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.43368560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26140544
  PAW double counting   =     21635.74236223   -21685.64847160
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.36564404
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37991606 eV

  energy without entropy =     -476.37991606  energy(sigma->0) =     -476.37991606


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      1.7132: real time      1.7319
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time    174.5970: real time    176.1583
 BZINTS: Fermi energy:   -4.157117;  240.000000 electrons
         Band energy:-0.285383E+04;  BLOECHL correction:   -0.004857
       DOS:  cpu time      0.0186: real time      0.0186
    CHARGE:  cpu time      8.3487: real time      8.4127
    MIXING:  cpu time      0.2312: real time      0.2323
    --------------------------------------------
      LOOP:  cpu time    184.9222: real time    186.5675

 eigenvalue-minimisations  :  5320
 total energy-change (2. order) :-0.2872693E-03  (-0.4372461E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0731359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.958059      0.474214     -0.772814 electrons x Angstroem
 Tr[quadrupol]     -2078.268101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111437 eV
 added-field ion interaction         27.074625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62086E-01    rms(broyden)= 0.62086E-01
  rms(prec ) = 0.78806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2910
  7.8872  7.8872  4.6932  4.6932  1.9879  1.9879  1.2694  1.2694  1.2401  1.2401
  1.3099  1.3099  0.9502  0.9502  0.9609  0.9609  0.5619  0.5619  0.0305  0.7076
  0.7076  0.5897  0.5897  0.6075  0.6075  0.6154  0.6154  0.6065  0.6065  0.6084
  0.5449  0.3352  0.3352  0.4228  0.4228  0.4236  0.1418  0.0790  0.1406  0.1805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.53075437
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.88263622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26062319
  PAW double counting   =     21636.16439808   -21686.07121102
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.83149399
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38020333 eV

  energy without entropy =     -476.38020333  energy(sigma->0) =     -476.38020333


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      1.7269: real time      1.7362
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    173.6571: real time    175.3216
 BZINTS: Fermi energy:   -4.146226;  240.000000 electrons
         Band energy:-0.285390E+04;  BLOECHL correction:   -0.006486
       DOS:  cpu time      0.0204: real time      0.0205
    CHARGE:  cpu time      8.3645: real time      8.4164
    MIXING:  cpu time      0.2432: real time      0.2446
    --------------------------------------------
      LOOP:  cpu time    184.0236: real time    185.7507

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) :-0.1867219E-03  (-0.1867645E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0638185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962141      0.476234     -0.776107 electrons x Angstroem
 Tr[quadrupol]     -2078.206211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112388 eV
 added-field ion interaction         27.189977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20923E-01    rms(broyden)= 0.20923E-01
  rms(prec ) = 0.22717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2989
  8.3357  8.3357  4.6815  4.6815  1.9879  1.9879  1.2694  1.2694  1.2454  1.2454
  1.2979  1.2979  0.9650  0.9650  0.9843  0.9843  0.5812  0.5812  0.0305  0.6829
  0.6829  0.5948  0.5948  0.5686  0.5686  0.6297  0.6297  0.6455  0.5960  0.5960
  0.5718  0.5718  0.5416  0.3326  0.3326  0.1418  0.0790  0.1406  0.3794  0.3794
  0.2684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.64515454
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.92557176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26148507
  PAW double counting   =     21636.17407556   -21686.08044002
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.90445571
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38039005 eV

  energy without entropy =     -476.38039005  energy(sigma->0) =     -476.38039005


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      1.7219: real time      1.7311
    SETDIJ:  cpu time      0.0165: real time      0.0168
     EDDAV:  cpu time    146.5237: real time    147.7826
 BZINTS: Fermi energy:   -4.144373;  240.000000 electrons
         Band energy:-0.285290E+04;  BLOECHL correction:   -0.006673
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      8.3610: real time      8.4167
    MIXING:  cpu time      0.2432: real time      0.2446
    --------------------------------------------
      LOOP:  cpu time    156.8864: real time    158.2118

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.2494847E-03  (-0.5570616E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0588490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.967342      0.478808     -0.780302 electrons x Angstroem
 Tr[quadrupol]     -2078.891178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113607 eV
 added-field ion interaction         27.336956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25209E-01    rms(broyden)= 0.25209E-01
  rms(prec ) = 0.29634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2824
  8.4263  8.4263  4.9062  4.9062  2.0468  2.0468  1.2694  1.2694  1.2793  1.2793
  1.1953  1.1953  0.9894  0.9894  0.8909  0.8909  0.6075  0.6075  0.7106  0.7106
  0.0305  0.5933  0.5933  0.6222  0.6222  0.6325  0.6325  0.6023  0.6023  0.5668
  0.5668  0.3063  0.3063  0.3465  0.3465  0.1418  0.4485  0.4097  0.4097  0.1406
  0.0790  0.2191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79091503
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.07673793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26160826
  PAW double counting   =     21637.06399069   -21686.97156825
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.89820961
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38063954 eV

  energy without entropy =     -476.38063954  energy(sigma->0) =     -476.38063954


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      1.7324: real time      1.7440
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time    169.3676: real time    170.8120
 BZINTS: Fermi energy:   -4.144262;  240.000000 electrons
         Band energy:-0.285240E+04;  BLOECHL correction:   -0.006563
       DOS:  cpu time      0.0204: real time      0.0205
    CHARGE:  cpu time      8.4038: real time      8.4623
    MIXING:  cpu time      0.2536: real time      0.2548
    --------------------------------------------
      LOOP:  cpu time    179.7872: real time    181.3031

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) :-0.1499965E-02  (-0.1858866E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0592486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.971527      0.480880     -0.783678 electrons x Angstroem
 Tr[quadrupol]     -2079.262038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114592 eV
 added-field ion interaction         27.455220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18612E-01    rms(broyden)= 0.18612E-01
  rms(prec ) = 0.23122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2697
  8.4359  8.4359  4.9075  4.9075  2.0327  2.0327  1.2694  1.2694  1.3967  1.3967
  1.0889  1.0889  1.0447  1.0447  0.8618  0.8618  0.6322  0.6322  0.7136  0.7136
  0.6695  0.6695  0.0305  0.5898  0.5898  0.6321  0.6321  0.6024  0.6024  0.6099
  0.2944  0.2944  0.5399  0.5049  0.5049  0.1418  0.3354  0.3354  0.0790  0.1406
  0.3891  0.3891  0.2525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.90819397
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.69195465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26199825
  PAW double counting   =     21637.93974415   -21687.84770538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.40177811
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38213950 eV

  energy without entropy =     -476.38213950  energy(sigma->0) =     -476.38213950


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      1.7304: real time      1.7395
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    144.8911: real time    146.1788
 BZINTS: Fermi energy:   -4.148003;  240.000000 electrons
         Band energy:-0.285253E+04;  BLOECHL correction:   -0.006045
       DOS:  cpu time      0.0200: real time      0.0202
    CHARGE:  cpu time      8.3479: real time      8.4253
    MIXING:  cpu time      0.2585: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    155.2583: real time    156.6344

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) : 0.1555882E-02  (-0.4335504E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0633951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.968859      0.479559     -0.781525 electrons x Angstroem
 Tr[quadrupol]     -2079.136299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113963 eV
 added-field ion interaction         27.379816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28939E-01    rms(broyden)= 0.28939E-01
  rms(prec ) = 0.38282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2401
  8.3920  8.3920  4.9125  4.9125  2.0274  2.0274  1.2694  1.2694  1.4120  1.4120
  1.0268  1.0268  1.0285  1.0285  0.8401  0.8401  0.6412  0.6412  0.7483  0.7483
  0.6617  0.6617  0.5897  0.5897  0.6279  0.6279  0.6136  0.6057  0.6057  0.0305
  0.3281  0.3281  0.5463  0.4972  0.4972  0.3346  0.3346  0.3901  0.3901  0.1418
  0.0790  0.0861  0.1406  0.2607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.83341859
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.48635309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26173304
  PAW double counting   =     21637.35633330   -21687.26369618
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.53138154
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38058362 eV

  energy without entropy =     -476.38058362  energy(sigma->0) =     -476.38058362


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      1.7276: real time      1.7403
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    144.7868: real time    146.0547
 BZINTS: Fermi energy:   -4.148196;  240.000000 electrons
         Band energy:-0.285250E+04;  BLOECHL correction:   -0.005969
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time      8.4142: real time      8.4661
    MIXING:  cpu time      0.2428: real time      0.2442
    --------------------------------------------
      LOOP:  cpu time    155.2034: real time    156.5374

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1125677E-03  (-0.1563570E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0635714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.969124      0.479690     -0.781739 electrons x Angstroem
 Tr[quadrupol]     -2079.155025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114025 eV
 added-field ion interaction         27.387303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31018E-01    rms(broyden)= 0.31018E-01
  rms(prec ) = 0.40747E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9465
  3.8452  2.0736  2.0736  2.2985  2.2985  2.4006  2.4006  1.5379  1.5379  0.6920
  1.0222  1.0222  0.9284  0.9284  0.5586  0.5586  0.9708  0.7356  0.7356  0.0151
  0.4660  0.4660  0.0450  0.0654  0.2663  0.2663  0.1403  0.5944  0.5944  0.6366
  0.6366  0.6630  0.6630  0.6890  0.3585  0.5272  0.5272  0.5539  0.5539  0.5119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.84084336
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.52706649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26256210
  PAW double counting   =     21637.46842244   -21687.37596612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.49885373
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38069619 eV

  energy without entropy =     -476.38069619  energy(sigma->0) =     -476.38069619


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      1.7262: real time      1.7359
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    179.1854: real time    180.7403
 BZINTS: Fermi energy:   -4.138558;  240.000000 electrons
         Band energy:-0.285250E+04;  BLOECHL correction:   -0.007474
       DOS:  cpu time      0.0193: real time      0.0194
    CHARGE:  cpu time      8.3896: real time      8.4458
    MIXING:  cpu time      0.2342: real time      0.2358
    --------------------------------------------
      LOOP:  cpu time    189.5653: real time    191.1878

 eigenvalue-minimisations  :  5536
 total energy-change (2. order) :-0.8002576E-02  (-0.4554059E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0507677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.976916      0.483547     -0.788024 electrons x Angstroem
 Tr[quadrupol]     -2079.253956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.115866 eV
 added-field ion interaction         27.607503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81296E-01    rms(broyden)= 0.81296E-01
  rms(prec ) = 0.99068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9313
  4.0812  2.0847  2.0847  2.2922  2.2922  2.3810  2.3810  1.5439  1.5439  0.6583
  1.0233  1.0233  0.9412  0.9412  0.5832  0.5832  0.9894  0.1131  0.7353  0.7353
  0.0006  0.4538  0.4538  0.0526  0.0672  0.1411  0.2513  0.2513  0.6061  0.6061
  0.6710  0.6710  0.6077  0.6077  0.6844  0.3714  0.5254  0.5254  0.5554  0.5554
  0.5115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.05920294
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.75973143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26474311
  PAW double counting   =     21638.01169035   -21687.91874891
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.49521708
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38869876 eV

  energy without entropy =     -476.38869876  energy(sigma->0) =     -476.38869876


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      1.7223: real time      1.7313
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time    157.2358: real time    158.9634
 BZINTS: Fermi energy:   -4.130682;  240.000000 electrons
         Band energy:-0.285245E+04;  BLOECHL correction:   -0.008752
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      8.3646: real time      8.4199
    MIXING:  cpu time      0.2449: real time      0.2462
    --------------------------------------------
      LOOP:  cpu time    167.5994: real time    169.3928

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.1129283E-01  (-0.2426093E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0437335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.981580      0.485856     -0.791787 electrons x Angstroem
 Tr[quadrupol]     -2079.368633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116975 eV
 added-field ion interaction         27.739322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14789E+00    rms(broyden)= 0.14789E+00
  rms(prec ) = 0.18084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9118
  4.0358  2.0353  2.0353  2.3137  2.3137  2.3732  2.3732  1.5762  1.5762  0.6564
  1.0662  1.0662  0.9344  0.9344  0.5800  0.5800  0.9590  0.1559  0.1559  0.7265
  0.7265  0.0015  0.5965  0.5965  0.4583  0.4583  0.0523  0.0668  0.1369  0.2268
  0.2268  0.6782  0.6782  0.6989  0.6136  0.6136  0.5140  0.5140  0.5493  0.5493
  0.3948  0.4943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.18991210
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.94581364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26591564
  PAW double counting   =     21638.15889937   -21688.06613128
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.45213605
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.39999160 eV

  energy without entropy =     -476.39999160  energy(sigma->0) =     -476.39999160


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      1.7187: real time      1.7282
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time    160.1440: real time    161.5275
 BZINTS: Fermi energy:   -4.121299;  240.000000 electrons
         Band energy:-0.285249E+04;  BLOECHL correction:   -0.008395
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      8.3843: real time      8.4401
    MIXING:  cpu time      0.3199: real time      0.3214
    --------------------------------------------
      LOOP:  cpu time    170.6017: real time    172.0522

 eigenvalue-minimisations  :  4808
 total energy-change (2. order) :-0.1297492E-01  ( 0.1995925E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0397471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985674      0.487882     -0.795090 electrons x Angstroem
 Tr[quadrupol]     -2079.419183

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117953 eV
 added-field ion interaction         27.855024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18424E+00    rms(broyden)= 0.18424E+00
  rms(prec ) = 0.22445E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9007
  4.0301  2.1083  2.1083  2.2922  2.2922  2.3841  2.3841  1.5794  1.5794  0.6904
  1.0784  1.0784  0.9415  0.9415  0.6110  0.6110  0.9600  0.1743  0.1743  0.7203
  0.7203  0.0567  0.4474  0.4474  0.0233  0.0446  0.0692  0.1428  0.2345  0.2345
  0.6154  0.6154  0.6690  0.6690  0.5839  0.5839  0.6834  0.3490  0.5894  0.5894
  0.5446  0.5446  0.5328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.30463643
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328622.03811892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26569345
  PAW double counting   =     21638.19071708   -21688.09786357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.48739324
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41296652 eV

  energy without entropy =     -476.41296652  energy(sigma->0) =     -476.41296652


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      1.7126: real time      1.7420
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    153.2060: real time    154.5094
 BZINTS: Fermi energy:   -4.120981;  240.000000 electrons
         Band energy:-0.285265E+04;  BLOECHL correction:   -0.008774
       DOS:  cpu time      0.0198: real time      0.0198
    CHARGE:  cpu time      8.4075: real time      8.4626
    MIXING:  cpu time      0.2639: real time      0.2651
    --------------------------------------------
      LOOP:  cpu time    163.6212: real time    165.0105

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) :-0.2078471E-02  (-0.2942843E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0391737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985282      0.487688     -0.794773 electrons x Angstroem
 Tr[quadrupol]     -2079.305498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117859 eV
 added-field ion interaction         27.843940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18964E+00    rms(broyden)= 0.18964E+00
  rms(prec ) = 0.23140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8772
  4.0546  2.0104  2.0104  2.2679  2.2679  2.2957  2.2957  1.5897  1.5897  0.7468
  1.0884  1.0884  0.6301  0.6301  0.9324  0.9324  0.9542  0.1954  0.1954  0.7127
  0.7127  0.4442  0.4442  0.6308  0.6308  0.6751  0.6751  0.6887  0.5762  0.5762
  0.5966  0.5966  0.5472  0.5472  0.5324  0.0898  0.3293  0.2265  0.2265  0.0533
  0.0533  0.0568  0.0568  0.1431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.29364657
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.87199169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26566557
  PAW double counting   =     21637.91173046   -21687.81837370
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.64508445
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41504499 eV

  energy without entropy =     -476.41504499  energy(sigma->0) =     -476.41504499


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      1.7235: real time      1.7347
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    148.5131: real time    149.7630
 BZINTS: Fermi energy:   -4.119416;  240.000000 electrons
         Band energy:-0.285278E+04;  BLOECHL correction:   -0.007862
       DOS:  cpu time      0.0198: real time      0.0199
    CHARGE:  cpu time      8.3717: real time      8.4232
    MIXING:  cpu time      0.2441: real time      0.2457
    --------------------------------------------
      LOOP:  cpu time    158.8813: real time    160.1957

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.3183034E-02  ( 0.5224892E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0352727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985506      0.487799     -0.794954 electrons x Angstroem
 Tr[quadrupol]     -2079.194460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117913 eV
 added-field ion interaction         27.850276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21525E+00    rms(broyden)= 0.21525E+00
  rms(prec ) = 0.26403E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  3.5254  1.9182  1.9182  2.0019  2.0019  1.9492  1.9492  1.1749  0.9992  0.9992
  0.8242  0.8242  0.9145  0.9145  0.8870  0.8870  0.7882  0.7882  0.6926  0.6926
  0.2666  0.2666  0.4424  0.4424  0.5592  0.5592  0.5838  0.5838  0.5387  0.5335
  0.1849  0.1849  0.2633  0.2254  0.2254  0.0090  0.1414  0.0773  0.0773  0.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.29992846
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.74631315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26583352
  PAW double counting   =     21637.51682457   -21687.42268933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.78117435
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41822802 eV

  energy without entropy =     -476.41822802  energy(sigma->0) =     -476.41822802


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      1.7223: real time      1.7313
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time    166.7363: real time    168.1829
 BZINTS: Fermi energy:   -4.124906;  240.000000 electrons
         Band energy:-0.285305E+04;  BLOECHL correction:   -0.008455
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time      8.3761: real time      8.4382
    MIXING:  cpu time      0.2373: real time      0.2388
    --------------------------------------------
      LOOP:  cpu time    177.1068: real time    178.6261

 eigenvalue-minimisations  :  5000
 total energy-change (2. order) : 0.7006778E-02  ( 0.3920056E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0396508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.981676      0.485903     -0.791864 electrons x Angstroem
 Tr[quadrupol]     -2078.978113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116998 eV
 added-field ion interaction         27.742029 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18346E+00    rms(broyden)= 0.18346E+00
  rms(prec ) = 0.22413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8354
  3.4263  1.6633  2.4976  2.4976  1.7765  1.7765  1.8947  1.8947  0.9637  0.9637
  0.9766  0.9766  0.3436  0.3436  0.6184  0.6184  0.9147  0.9147  0.8033  0.8033
  0.7294  0.7294  0.5378  0.5378  0.6454  0.5903  0.5903  0.5372  0.4222  0.4222
  0.3680  0.3680  0.2601  0.2601  0.0461  0.0225  0.1793  0.1299  0.1299  0.0441
  0.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.19259655
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.36827337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26697399
  PAW double counting   =     21638.14158946   -21688.04841218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.04505795
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41122124 eV

  energy without entropy =     -476.41122124  energy(sigma->0) =     -476.41122124


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      1.7205: real time      1.7319
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time    147.5425: real time    148.8260
 BZINTS: Fermi energy:   -4.121144;  240.000000 electrons
         Band energy:-0.285341E+04;  BLOECHL correction:   -0.007386
       DOS:  cpu time      0.0202: real time      0.0203
    CHARGE:  cpu time      8.3543: real time      8.4123
    MIXING:  cpu time      0.2460: real time      0.2476
    --------------------------------------------
      LOOP:  cpu time    157.8963: real time    159.2508

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.7862230E-02  ( 0.9390528E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0345008 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.981882      0.486005     -0.792031 electrons x Angstroem
 Tr[quadrupol]     -2078.732675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117048 eV
 added-field ion interaction         27.747865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21914E+00    rms(broyden)= 0.21914E+00
  rms(prec ) = 0.26924E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  3.5161  2.5463  2.5463  1.9114  1.9114  1.1906  1.7137  1.7137  1.0052  1.0052
  1.0244  1.0244  0.3275  0.3275  0.8916  0.8916  0.8094  0.8094  0.7289  0.7289
  0.3035  0.3035  0.4221  0.4221  0.6406  0.5901  0.5901  0.5470  0.5470  0.5399
  0.4739  0.4739  0.3510  0.3510  0.0400  0.0123  0.2593  0.0476  0.0659  0.1795
  0.1795  0.1339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.19838357
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.02247169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26733386
  PAW double counting   =     21637.86006135   -21687.76635619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.40539662
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41908347 eV

  energy without entropy =     -476.41908347  energy(sigma->0) =     -476.41908347


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      1.7221: real time      1.7335
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time    148.8687: real time    150.1170
 BZINTS: Fermi energy:   -4.124691;  240.000000 electrons
         Band energy:-0.285364E+04;  BLOECHL correction:   -0.008060
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time      8.4018: real time      8.4586
    MIXING:  cpu time      0.2531: real time      0.2548
    --------------------------------------------
      LOOP:  cpu time    159.2843: real time    160.6027

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.3686141E-02  (-0.5738389E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0352171 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.979299      0.484727     -0.789947 electrons x Angstroem
 Tr[quadrupol]     -2078.540914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116432 eV
 added-field ion interaction         27.674855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21380E+00    rms(broyden)= 0.21380E+00
  rms(prec ) = 0.26264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8264
  3.4049  2.5147  2.5147  1.5417  1.9382  1.9382  1.7708  1.7708  1.0695  1.0695
  1.0261  1.0261  0.3800  0.3800  0.5102  0.5102  0.8981  0.8981  0.8478  0.8478
  0.7651  0.7651  0.4646  0.4646  0.6025  0.6025  0.6522  0.5915  0.5915  0.5540
  0.4746  0.4746  0.2836  0.2836  0.0413  0.0043  0.2301  0.2301  0.0479  0.0714
  0.1941  0.1365  0.1507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.12598903
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.71383193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26702399
  PAW double counting   =     21637.61408770   -21687.52020347
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.63782491
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41539733 eV

  energy without entropy =     -476.41539733  energy(sigma->0) =     -476.41539733


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      1.7237: real time      1.7322
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    132.8580: real time    134.0548
 BZINTS: Fermi energy:   -4.124958;  240.000000 electrons
         Band energy:-0.285363E+04;  BLOECHL correction:   -0.008151
       DOS:  cpu time      0.0197: real time      0.0200
    CHARGE:  cpu time      8.3946: real time      8.4496
    MIXING:  cpu time      0.2597: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    143.2676: real time    144.5301

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.4518499E-03  (-0.1751630E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0353243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.979254      0.484704     -0.789911 electrons x Angstroem
 Tr[quadrupol]     -2078.545585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116422 eV
 added-field ion interaction         27.673587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21293E+00    rms(broyden)= 0.21293E+00
  rms(prec ) = 0.26156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  3.4707  2.5402  2.5402  1.9138  1.9138  1.7221  1.7221  0.9142  0.9142  1.0189
  1.0189  1.0058  1.0058  0.3470  0.3470  0.4501  0.4501  0.8983  0.8983  0.7799
  0.7799  0.8067  0.8067  0.4784  0.4784  0.6152  0.6152  0.6521  0.5926  0.5926
  0.5468  0.4759  0.4759  0.2970  0.2970  0.0397  0.2929  0.0027  0.1721  0.1721
  0.1606  0.0476  0.0959  0.0959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.12473121
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.71818275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26705507
  PAW double counting   =     21637.62216464   -21687.52832355
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.63175237
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41494548 eV

  energy without entropy =     -476.41494548  energy(sigma->0) =     -476.41494548


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      1.7234: real time      1.7322
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time    138.3879: real time    139.5243
 BZINTS: Fermi energy:   -4.125907;  240.000000 electrons
         Band energy:-0.285330E+04;  BLOECHL correction:   -0.008770
       DOS:  cpu time      0.0200: real time      0.0203
    CHARGE:  cpu time      8.3902: real time      8.4582
    MIXING:  cpu time      0.2400: real time      0.2441
    --------------------------------------------
      LOOP:  cpu time    148.7749: real time    149.9926

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) : 0.3047916E-02  ( 0.1065825E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0393270 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.980175      0.485160     -0.790654 electrons x Angstroem
 Tr[quadrupol]     -2078.785374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116641 eV
 added-field ion interaction         27.699612 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18590E+00    rms(broyden)= 0.18590E+00
  rms(prec ) = 0.22732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  3.0329  2.3680  2.3321  2.3321  1.8253  1.7097  1.7097  0.9377  0.9377  0.9357
  0.9357  0.8534  0.8534  0.4176  0.4176  0.8150  0.8150  0.7795  0.7795  0.6547
  0.6547  0.4866  0.4866  0.3278  0.3278  0.6140  0.1730  0.1730  0.4089  0.4089
  0.4873  0.4873  0.0294  0.3833  0.3833  0.0074  0.0480  0.1478  0.1999  0.1999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.15053742
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.07487915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26624346
  PAW double counting   =     21637.54797439   -21687.45424083
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.29689510
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.41189756 eV

  energy without entropy =     -476.41189756  energy(sigma->0) =     -476.41189756


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      1.7232: real time      1.7366
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time    174.5552: real time    176.0434
 BZINTS: Fermi energy:   -4.132492;  240.000000 electrons
         Band energy:-0.285262E+04;  BLOECHL correction:   -0.008838
       DOS:  cpu time      0.0192: real time      0.0193
    CHARGE:  cpu time      8.3345: real time      8.3904
    MIXING:  cpu time      0.2359: real time      0.2375
    --------------------------------------------
      LOOP:  cpu time    184.8810: real time    186.4403

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) : 0.1240824E-01  ( 0.8560163E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0438023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.979865      0.485007     -0.790403 electrons x Angstroem
 Tr[quadrupol]     -2079.186907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116567 eV
 added-field ion interaction         27.690845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14732E+00    rms(broyden)= 0.14732E+00
  rms(prec ) = 0.18079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.9026  1.4713  2.3686  2.3087  2.3087  1.9048  1.7325  1.7325  0.8511  0.8511
  0.9047  0.9047  0.4529  0.4704  0.4704  0.8588  0.8588  0.2489  0.2489  0.7257
  0.7257  0.6036  0.6036  0.3754  0.3754  0.6545  0.6545  0.6162  0.5116  0.5116
  0.2947  0.2947  0.3927  0.3927  0.0112  0.0086  0.0494  0.1703  0.1703  0.1762
  0.3250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.14184371
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.73156798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26337881
  PAW double counting   =     21636.77192725   -21686.67714349
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.61728988
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.39948933 eV

  energy without entropy =     -476.39948933  energy(sigma->0) =     -476.39948933


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      1.7240: real time      1.7327
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time    153.5336: real time    154.8606
 BZINTS: Fermi energy:   -4.126954;  240.000000 electrons
         Band energy:-0.285247E+04;  BLOECHL correction:   -0.008534
       DOS:  cpu time      0.0202: real time      0.0203
    CHARGE:  cpu time      8.3662: real time      8.4305
    MIXING:  cpu time      0.2445: real time      0.2462
    --------------------------------------------
      LOOP:  cpu time    163.8998: real time    165.3016

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) :-0.6278533E-02  (-0.1146829E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0410792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.982511      0.486317     -0.792538 electrons x Angstroem
 Tr[quadrupol]     -2079.313327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117197 eV
 added-field ion interaction         27.765629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17514E+00    rms(broyden)= 0.17514E+00
  rms(prec ) = 0.21439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  2.7618  1.6222  1.6222  2.3809  2.3809  2.3655  1.9011  1.7668  1.7668  0.9915
  0.9915  0.9423  0.9423  0.3686  0.3686  0.4508  0.4508  0.8578  0.8578  0.7118
  0.7118  0.6023  0.6023  0.4390  0.4390  0.6287  0.6287  0.6178  0.4590  0.4590
  0.0672  0.3031  0.3031  0.0044  0.0364  0.0364  0.1512  0.1512  0.4027  0.4027
  0.1971  0.3182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.21599800
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.95665215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26371644
  PAW double counting   =     21636.96459613   -21686.86977881
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.47300974
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40576786 eV

  energy without entropy =     -476.40576786  energy(sigma->0) =     -476.40576786


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      1.7200: real time      1.7325
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    139.1005: real time    140.4350
 BZINTS: Fermi energy:   -4.124393;  240.000000 electrons
         Band energy:-0.285253E+04;  BLOECHL correction:   -0.008453
       DOS:  cpu time      0.0193: real time      0.0194
    CHARGE:  cpu time      8.3492: real time      8.4039
    MIXING:  cpu time      0.2522: real time      0.2541
    --------------------------------------------
      LOOP:  cpu time    149.4533: real time    150.8569

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) :-0.3142608E-02  (-0.1103753E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0404532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.982912      0.486515     -0.792862 electrons x Angstroem
 Tr[quadrupol]     -2079.282436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117293 eV
 added-field ion interaction         27.776966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18060E+00    rms(broyden)= 0.18060E+00
  rms(prec ) = 0.22067E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8499
  3.0124  2.2407  2.2407  2.3346  2.3346  2.3050  2.1599  1.7871  1.7871  1.0238
  1.0238  0.9028  0.9028  0.7011  0.7011  0.8204  0.8204  0.3143  0.3143  0.6928
  0.6928  0.6219  0.6219  0.6276  0.6276  0.6187  0.4044  0.4044  0.4351  0.4351
  0.3420  0.3420  0.0589  0.0877  0.0877  0.0023  0.0338  0.1821  0.1821  0.1470
  0.4680  0.4101  0.2916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.22723904
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.90904118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26397587
  PAW double counting   =     21637.11375414   -21687.01920764
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.53499295
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40891047 eV

  energy without entropy =     -476.40891047  energy(sigma->0) =     -476.40891047


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      1.7224: real time      1.7328
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time    123.9326: real time    124.9426
 BZINTS: Fermi energy:   -4.124056;  240.000000 electrons
         Band energy:-0.285256E+04;  BLOECHL correction:   -0.008463
       DOS:  cpu time      0.0196: real time      0.0199
    CHARGE:  cpu time      8.3644: real time      8.4183
    MIXING:  cpu time      0.2612: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    134.3166: real time    135.3925

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.6538622E-03  ( 0.6779765E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0405588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.982837      0.486478     -0.792801 electrons x Angstroem
 Tr[quadrupol]     -2079.261628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117275 eV
 added-field ion interaction         27.774844 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17986E+00    rms(broyden)= 0.17986E+00
  rms(prec ) = 0.21920E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8364
  3.0300  2.2786  2.2786  2.3841  2.3841  2.3049  2.1317  1.7456  1.7456  1.0617
  1.0617  0.8802  0.8802  0.8635  0.8635  0.3562  0.3562  0.5204  0.5204  0.6842
  0.6842  0.6943  0.6943  0.4744  0.4744  0.6218  0.6218  0.4887  0.4887  0.4903
  0.4903  0.3357  0.3357  0.3471  0.2671  0.2671  0.2869  0.0392  0.1367  0.0016
  0.0554  0.0554  0.0601  0.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.22513512
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.88342432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26415183
  PAW double counting   =     21637.07384968   -21686.97920642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.55943249
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40956433 eV

  energy without entropy =     -476.40956433  energy(sigma->0) =     -476.40956433


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      1.7224: real time      1.7319
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    168.0437: real time    169.4895
 BZINTS: Fermi energy:   -4.114143;  240.000000 electrons
         Band energy:-0.285249E+04;  BLOECHL correction:   -0.006641
       DOS:  cpu time      0.0194: real time      0.0195
    CHARGE:  cpu time      8.3678: real time      8.4202
    MIXING:  cpu time      0.2415: real time      0.2428
    --------------------------------------------
      LOOP:  cpu time    178.4039: real time    179.9129

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) :-0.1373790E-01  ( 0.4973090E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0339212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.986836      0.488457     -0.796026 electrons x Angstroem
 Tr[quadrupol]     -2079.341194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118231 eV
 added-field ion interaction         27.887839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22836E+00    rms(broyden)= 0.22836E+00
  rms(prec ) = 0.27966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.6988  2.2063  2.2063  1.9183  1.7300  1.7300  1.4166  1.4166  0.8654  0.8654
  1.1596  0.9628  0.9628  0.5821  0.5821  0.6359  0.6359  0.6913  0.6913  0.5106
  0.5106  0.5211  0.5211  0.5889  0.5889  0.3806  0.3806  0.5055  0.0777  0.0777
  0.2958  0.2958  0.1786  0.1786  0.0098  0.0041  0.0396  0.1026  0.3304  0.3751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.33717365
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328622.08208616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26507924
  PAW double counting   =     21637.27154417   -21687.17645934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.48791605
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.42330224 eV

  energy without entropy =     -476.42330224  energy(sigma->0) =     -476.42330224


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      1.7232: real time      1.7329
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time    175.1011: real time    177.1184
 BZINTS: Fermi energy:   -4.124510;  240.000000 electrons
         Band energy:-0.285167E+04;  BLOECHL correction:   -0.008559
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      8.3669: real time      8.4264
    MIXING:  cpu time      0.2367: real time      0.2387
    --------------------------------------------
      LOOP:  cpu time    185.4607: real time    187.5493

 eigenvalue-minimisations  :  5416
 total energy-change (2. order) : 0.2078984E-01  ( 0.4068399E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0421402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985342      0.487718     -0.794822 electrons x Angstroem
 Tr[quadrupol]     -2079.871902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117874 eV
 added-field ion interaction         27.845642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17354E+00    rms(broyden)= 0.17354E+00
  rms(prec ) = 0.21086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7446
  2.6988  2.2132  2.2132  1.9441  1.7938  1.7938  0.8747  1.3723  1.3723  1.2371
  0.5901  0.9434  0.9434  0.6039  0.6039  0.2832  0.7790  0.5054  0.5054  0.5400
  0.5400  0.3533  0.3533  0.5508  0.5508  0.6156  0.5264  0.5264  0.4960  0.3948
  0.3948  0.0747  0.0747  0.0224  0.0077  0.0345  0.1391  0.1391  0.2718  0.2718
  0.3797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.29533435
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328622.83831383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26364898
  PAW double counting   =     21637.59167796   -21687.49814390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.66607821
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.40251239 eV

  energy without entropy =     -476.40251239  energy(sigma->0) =     -476.40251239


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      1.7172: real time      1.7285
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time    162.4241: real time    163.7865
 BZINTS: Fermi energy:   -4.127300;  240.000000 electrons
         Band energy:-0.285120E+04;  BLOECHL correction:   -0.007751
       DOS:  cpu time      0.0201: real time      0.0201
    CHARGE:  cpu time      8.3973: real time      8.4505
    MIXING:  cpu time      0.2439: real time      0.2458
    --------------------------------------------
      LOOP:  cpu time    172.8162: real time    174.2451

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) : 0.8177476E-02  (-0.2015701E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0502935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.984524      0.487313     -0.794162 electrons x Angstroem
 Tr[quadrupol]     -2080.160400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117678 eV
 added-field ion interaction         27.822513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95149E-01    rms(broyden)= 0.95149E-01
  rms(prec ) = 0.11433E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.6771  1.5735  1.5735  2.2198  2.2198  1.9159  1.9159  1.5869  1.5869  1.6454
  1.1297  1.0028  1.0028  0.4669  0.8385  0.8385  0.3748  0.3748  0.6619  0.6619
  0.6745  0.5057  0.5057  0.5497  0.5497  0.4074  0.4074  0.5199  0.5199  0.4920
  0.4920  0.3727  0.2749  0.1841  0.1841  0.1307  0.1307  0.0581  0.0581  0.0226
  0.0226  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.27240059
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328623.27213985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26349733
  PAW double counting   =     21637.84774215   -21687.75491474
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.20028266
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.39433492 eV

  energy without entropy =     -476.39433492  energy(sigma->0) =     -476.39433492


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      1.7192: real time      1.7300
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time    162.1180: real time    163.5369
 BZINTS: Fermi energy:   -4.133492;  240.000000 electrons
         Band energy:-0.285133E+04;  BLOECHL correction:   -0.006208
       DOS:  cpu time      0.0205: real time      0.0205
    CHARGE:  cpu time      8.4078: real time      8.4620
    MIXING:  cpu time      0.2587: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    172.5384: real time    174.0237

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.7146449E-02  (-0.3685912E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0582949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.979733      0.484942     -0.790297 electrons x Angstroem
 Tr[quadrupol]     -2079.959180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116536 eV
 added-field ion interaction         27.687133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26593E-01    rms(broyden)= 0.26592E-01
  rms(prec ) = 0.31450E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.6815  1.6482  1.6482  2.2519  2.2519  2.0297  2.0297  1.8986  1.5105  1.5105
  1.0568  1.0568  1.1297  0.3951  0.8368  0.8368  0.3344  0.3344  0.3933  0.3933
  0.6345  0.6345  0.6339  0.6339  0.5160  0.5160  0.5009  0.5009  0.4859  0.4859
  0.4430  0.4430  0.4363  0.3759  0.0542  0.0542  0.2472  0.1771  0.1771  0.1328
  0.0311  0.0063  0.0112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       137.13816274
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328623.00318750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26340089
  PAW double counting   =     21637.50887736   -21687.41509913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.32870508
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38718847 eV

  energy without entropy =     -476.38718847  energy(sigma->0) =     -476.38718847


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      1.7221: real time      1.7311
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    151.1447: real time    152.4042
 BZINTS: Fermi energy:   -4.141716;  240.000000 electrons
         Band energy:-0.285194E+04;  BLOECHL correction:   -0.006035
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time      8.3658: real time      8.4262
    MIXING:  cpu time      0.2598: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    161.5239: real time    162.8550

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) : 0.4474618E-02  ( 0.3470983E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0624181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.972720      0.481470     -0.784640 electrons x Angstroem
 Tr[quadrupol]     -2079.439886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114873 eV
 added-field ion interaction         27.488942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24565E-01    rms(broyden)= 0.24565E-01
  rms(prec ) = 0.32146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.6739  1.7446  1.7446  2.2137  2.2137  2.2521  2.2521  1.4481  1.4481  1.6033
  1.2494  1.0297  1.0297  0.9001  0.9001  0.4417  0.5003  0.5003  0.6367  0.6367
  0.6776  0.6776  0.2968  0.2968  0.1336  0.1336  0.6307  0.6307  0.5154  0.5154
  0.5156  0.5156  0.3989  0.3989  0.4523  0.0051  0.0297  0.0297  0.0379  0.2562
  0.2562  0.1523  0.1523  0.3768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.94163478
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328622.19574877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26341937
  PAW double counting   =     21637.20921439   -21687.11501333
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2851.93558255
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38271385 eV

  energy without entropy =     -476.38271385  energy(sigma->0) =     -476.38271385


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      1.7221: real time      1.7329
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time    146.6220: real time    147.9056
 BZINTS: Fermi energy:   -4.142238;  240.000000 electrons
         Band energy:-0.285245E+04;  BLOECHL correction:   -0.006086
       DOS:  cpu time      0.0201: real time      0.0201
    CHARGE:  cpu time      8.4040: real time      8.4605
    MIXING:  cpu time      0.2449: real time      0.2461
    --------------------------------------------
      LOOP:  cpu time    157.0240: real time    158.3763

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) : 0.1278917E-02  (-0.3155125E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0599143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.969594      0.479923     -0.782118 electrons x Angstroem
 Tr[quadrupol]     -2079.029629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114136 eV
 added-field ion interaction         27.400583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19062E-01    rms(broyden)= 0.19062E-01
  rms(prec ) = 0.23011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.7969  2.2866  2.1129  2.1129  2.1080  0.9664  1.2820  1.2820  1.1898  1.1085
  1.1085  1.0049  1.0049  0.9553  0.9553  0.8120  0.8120  0.5063  0.5706  0.5706
  0.6999  0.6999  0.5307  0.5307  0.2546  0.2546  0.4195  0.4195  0.2614  0.2614
  0.4056  0.3556  0.2600  0.1674  0.1674  0.0247  0.0035  0.0572  0.0326  0.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.85401312
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.58891737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26406333
  PAW double counting   =     21637.15792375   -21687.06348676
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.45439326
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38143493 eV

  energy without entropy =     -476.38143493  energy(sigma->0) =     -476.38143493


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      1.7212: real time      1.7309
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time    146.9019: real time    148.1338
 BZINTS: Fermi energy:   -4.147043;  240.000000 electrons
         Band energy:-0.285266E+04;  BLOECHL correction:   -0.005421
       DOS:  cpu time      0.0197: real time      0.0198
    CHARGE:  cpu time      8.4003: real time      8.4539
    MIXING:  cpu time      0.2408: real time      0.2425
    --------------------------------------------
      LOOP:  cpu time    157.2966: real time    158.5937

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) : 0.1810365E-02  (-0.2134172E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0706477 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.965922      0.478106     -0.779157 electrons x Angstroem
 Tr[quadrupol]     -2078.831999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113273 eV
 added-field ion interaction         27.296836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51030E-01    rms(broyden)= 0.51030E-01
  rms(prec ) = 0.63790E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.7646  2.0656  2.0656  2.2853  2.1057  0.9584  1.3285  1.3285  1.4660  1.0925
  1.0925  0.9627  0.9627  0.4602  0.7827  0.7827  1.0106  1.0106  0.5512  0.5512
  0.3112  0.3112  0.6907  0.6324  0.4103  0.4103  0.4925  0.4925  0.4657  0.4657
  0.4077  0.2458  0.2458  0.2785  0.1388  0.1388  0.0794  0.0233  0.0072  0.0325
  0.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.75112863
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.28283999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26397391
  PAW double counting   =     21637.05219322   -21686.95788889
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.65555371
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37962457 eV

  energy without entropy =     -476.37962457  energy(sigma->0) =     -476.37962457


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      1.7229: real time      1.7315
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    135.2971: real time    136.4285
 BZINTS: Fermi energy:   -4.144072;  240.000000 electrons
         Band energy:-0.285260E+04;  BLOECHL correction:   -0.006060
       DOS:  cpu time      0.0192: real time      0.0193
    CHARGE:  cpu time      8.3964: real time      8.4489
    MIXING:  cpu time      0.2478: real time      0.2496
    --------------------------------------------
      LOOP:  cpu time    145.6947: real time    146.8890

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.6631048E-03  (-0.1701981E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0603930 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.967249      0.478762     -0.780226 electrons x Angstroem
 Tr[quadrupol]     -2078.869157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113585 eV
 added-field ion interaction         27.334312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19525E-01    rms(broyden)= 0.19525E-01
  rms(prec ) = 0.23423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.7494  2.2824  2.0457  2.0457  1.9952  1.6226  1.6226  1.3924  1.2511  1.2511
  0.6761  1.0290  1.0290  1.0509  1.0509  0.7783  0.7783  0.6724  0.6724  0.4021
  0.4021  0.6638  0.6638  0.5044  0.5044  0.6083  0.6083  0.6029  0.4174  0.3956
  0.3956  0.2960  0.2960  0.1849  0.1849  0.1766  0.0293  0.0293  0.0077  0.0653
  0.0379  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.78829383
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.37572626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26399132
  PAW double counting   =     21637.23404039   -21687.14027240
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.59997682
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.38028767 eV

  energy without entropy =     -476.38028767  energy(sigma->0) =     -476.38028767


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      1.7215: real time      1.7308
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time    139.9987: real time    141.1450
 BZINTS: Fermi energy:   -4.149158;  240.000000 electrons
         Band energy:-0.285274E+04;  BLOECHL correction:   -0.004704
       DOS:  cpu time      0.0197: real time      0.0197
    CHARGE:  cpu time      8.3378: real time      8.3961
    MIXING:  cpu time      0.2525: real time      0.2537
    --------------------------------------------
      LOOP:  cpu time    150.3407: real time    151.5558

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.7166209E-03  (-0.6903245E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0719712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963618      0.476965     -0.777298 electrons x Angstroem
 Tr[quadrupol]     -2078.707913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112733 eV
 added-field ion interaction         27.231711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60029E-01    rms(broyden)= 0.60029E-01
  rms(prec ) = 0.74823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.7127  2.2917  2.0264  2.0264  2.0044  1.6999  1.6999  1.2886  1.2886  1.3632
  1.0331  1.0331  0.8663  0.8663  0.5645  1.0677  1.0677  0.6113  0.6113  0.3687
  0.5279  0.5279  0.6361  0.6361  0.5839  0.5839  0.5746  0.4440  0.4440  0.1410
  0.1410  0.4499  0.3860  0.3860  0.2470  0.2470  0.0537  0.1792  0.1560  0.0673
  0.0370  0.0246  0.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.68654337
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.13781305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26370505
  PAW double counting   =     21637.18317377   -21687.08946010
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.73508236
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37957105 eV

  energy without entropy =     -476.37957105  energy(sigma->0) =     -476.37957105


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      1.7202: real time      1.7295
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    129.1585: real time    130.2550
 BZINTS: Fermi energy:   -4.146299;  240.000000 electrons
         Band energy:-0.285273E+04;  BLOECHL correction:   -0.005345
       DOS:  cpu time      0.0200: real time      0.0200
    CHARGE:  cpu time      8.4146: real time      8.4763
    MIXING:  cpu time      0.2652: real time      0.2666
    --------------------------------------------
      LOOP:  cpu time    139.5922: real time    140.7611

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.2512844E-03  (-0.5790690E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0701351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.964618      0.477460     -0.778104 electrons x Angstroem
 Tr[quadrupol]     -2078.702564

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112968 eV
 added-field ion interaction         27.259964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46120E-01    rms(broyden)= 0.46120E-01
  rms(prec ) = 0.57734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.8296  2.3035  2.0560  2.0560  2.0222  1.7922  1.7922  1.2803  1.2803  1.3198
  1.0330  1.0330  0.5564  1.1021  1.1021  0.7523  0.7523  0.7663  0.7663  0.5888
  0.5888  0.3392  0.3392  0.8790  0.5090  0.5090  0.5934  0.5934  0.6177  0.6177
  0.1750  0.4564  0.4066  0.4066  0.2937  0.2937  0.2325  0.1463  0.1463  0.0308
  0.0686  0.0397  0.0317  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.71456259
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.17427124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26389411
  PAW double counting   =     21637.28927223   -21687.19577256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.72636717
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37931977 eV

  energy without entropy =     -476.37931977  energy(sigma->0) =     -476.37931977


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      1.7207: real time      1.7297
    SETDIJ:  cpu time      0.0196: real time      0.0196
     EDDAV:  cpu time    139.2470: real time    140.4124
 BZINTS: Fermi energy:   -4.147555;  240.000000 electrons
         Band energy:-0.285283E+04;  BLOECHL correction:   -0.005131
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      8.3385: real time      8.3990
    MIXING:  cpu time      0.2418: real time      0.2433
    --------------------------------------------
      LOOP:  cpu time    149.5877: real time    150.8243

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) : 0.1409126E-03  (-0.5932968E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0704292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963293      0.476804     -0.777035 electrons x Angstroem
 Tr[quadrupol]     -2078.597043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112657 eV
 added-field ion interaction         27.222516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47872E-01    rms(broyden)= 0.47872E-01
  rms(prec ) = 0.59875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8308
  2.6570  2.1712  2.1094  2.1094  1.8921  1.8921  1.6564  1.1387  1.1387  1.3733
  1.3733  1.1664  1.1664  1.2053  1.0587  1.0587  0.7895  0.7895  0.3543  0.7383
  0.5561  0.5561  0.2209  0.2209  0.4969  0.4969  0.0898  0.4725  0.4103  0.4103
  0.2122  0.2122  0.3321  0.2502  0.2502  0.0099  0.0099  0.0776  0.0776  0.0329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.67742411
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328621.03749023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26350092
  PAW double counting   =     21637.28272215   -21687.18933285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2852.82536521
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37917886 eV

  energy without entropy =     -476.37917886  energy(sigma->0) =     -476.37917886


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      1.7131: real time      1.7214
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time    154.4229: real time    155.7290
 BZINTS: Fermi energy:   -4.144908;  240.000000 electrons
         Band energy:-0.285326E+04;  BLOECHL correction:   -0.005798
       DOS:  cpu time      0.0205: real time      0.0205
    CHARGE:  cpu time      8.3681: real time      8.4302
    MIXING:  cpu time      0.2372: real time      0.2386
    --------------------------------------------
      LOOP:  cpu time    164.7751: real time    166.1530

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) :-0.5218881E-03  (-0.2156013E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0648659 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962262      0.476294     -0.776204 electrons x Angstroem
 Tr[quadrupol]     -2078.215538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112417 eV
 added-field ion interaction         27.193402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98027E-02    rms(broyden)= 0.98023E-02
  rms(prec ) = 0.10410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8488
  2.6679  1.9791  1.9791  2.1754  2.0456  1.8930  1.8930  1.8501  1.3479  1.3479
  1.2019  1.2019  1.0709  1.0709  0.9570  0.9570  0.4241  0.9299  0.6589  0.6589
  0.5160  0.5160  0.2576  0.2576  0.6922  0.5522  0.5522  0.5631  0.4959  0.4593
  0.4593  0.3723  0.1657  0.1657  0.2145  0.0345  0.0345  0.0021  0.0755  0.0755
  0.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.64855178
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.57637518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26294990
  PAW double counting   =     21637.73131773   -21687.63868216
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.25682507
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37970074 eV

  energy without entropy =     -476.37970074  energy(sigma->0) =     -476.37970074


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      1.7124: real time      1.7223
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time    155.9304: real time    157.2393
 BZINTS: Fermi energy:   -4.145709;  240.000000 electrons
         Band energy:-0.285319E+04;  BLOECHL correction:   -0.005935
       DOS:  cpu time      0.0205: real time      0.0205
    CHARGE:  cpu time      8.3519: real time      8.4035
    MIXING:  cpu time      0.2427: real time      0.2443
    --------------------------------------------
      LOOP:  cpu time    166.2728: real time    167.6448

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.5682231E-04  (-0.9420179E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0646503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962843      0.476581     -0.776673 electrons x Angstroem
 Tr[quadrupol]     -2078.262707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112552 eV
 added-field ion interaction         27.209815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79100E-02    rms(broyden)= 0.79100E-02
  rms(prec ) = 0.85454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8592
  2.6652  1.6678  1.6678  2.1752  2.1502  1.9422  1.9422  1.8868  1.8868  1.7681
  1.4814  1.4814  1.0700  1.0700  1.0202  0.9027  0.9027  0.8793  0.7241  0.7241
  0.3490  0.6367  0.4650  0.4650  0.4755  0.4755  0.4616  0.4617  0.4617  0.2231
  0.2231  0.3168  0.2504  0.2504  0.1521  0.1521  0.0653  0.0130  0.0227  0.0227
  0.0686  0.0686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.66482904
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.66029382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26251516
  PAW double counting   =     21637.83679292   -21687.74428123
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.18868189
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37975757 eV

  energy without entropy =     -476.37975757  energy(sigma->0) =     -476.37975757


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      1.7179: real time      1.7278
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    136.6524: real time    138.1452
 BZINTS: Fermi energy:   -4.146969;  240.000000 electrons
         Band energy:-0.285317E+04;  BLOECHL correction:   -0.005770
       DOS:  cpu time      0.0196: real time      0.0197
    CHARGE:  cpu time      8.3754: real time      8.4285
    MIXING:  cpu time      0.2531: real time      0.2543
    --------------------------------------------
      LOOP:  cpu time    147.0276: real time    148.5846

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) : 0.4074951E-03  (-0.2604933E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0655633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962477      0.476400     -0.776377 electrons x Angstroem
 Tr[quadrupol]     -2078.273230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112467 eV
 added-field ion interaction         27.199459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94088E-02    rms(broyden)= 0.94088E-02
  rms(prec ) = 0.10909E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8645
  2.5313  1.7728  1.7728  2.2006  2.1575  1.9740  1.9740  1.8136  1.8136  1.7372
  1.7372  1.3055  1.3055  1.0836  1.0836  0.9041  0.9041  0.3325  0.7610  0.7610
  0.8574  0.2678  0.2678  0.4840  0.4840  0.6370  0.2837  0.2837  0.4930  0.4930
  0.4883  0.4883  0.3742  0.3092  0.3092  0.2257  0.2257  0.0674  0.0809  0.0809
  0.0091  0.0091  0.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.65455804
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.67130477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26245385
  PAW double counting   =     21637.89619203   -21687.80371591
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.16689558
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37935007 eV

  energy without entropy =     -476.37935007  energy(sigma->0) =     -476.37935007


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      1.7083: real time      1.7174
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    124.4420: real time    125.4832
 BZINTS: Fermi energy:   -4.148232;  240.000000 electrons
         Band energy:-0.285331E+04;  BLOECHL correction:   -0.005760
       DOS:  cpu time      0.0193: real time      0.0194
    CHARGE:  cpu time      8.3598: real time      8.4123
    MIXING:  cpu time      0.2585: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time    134.7991: real time    135.9062

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8190551E-04  (-0.4964704E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0657895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961222      0.475779     -0.775365 electrons x Angstroem
 Tr[quadrupol]     -2078.153416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112174 eV
 added-field ion interaction         27.164011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10620E-01    rms(broyden)= 0.10620E-01
  rms(prec ) = 0.12478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8814
  2.5312  1.9169  1.9169  2.2050  2.1541  2.0539  2.0539  1.8790  1.8790  1.6646
  1.6646  1.5914  1.0448  1.0448  0.8771  0.8771  1.0164  1.0164  0.3640  0.6771
  0.6771  0.7857  0.7857  0.4269  0.4269  0.2199  0.2199  0.5978  0.5978  0.5161
  0.5161  0.4709  0.4709  0.2017  0.2017  0.3602  0.3152  0.3152  0.0395  0.0108
  0.0108  0.0775  0.0775  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.61940362
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.49226241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26214695
  PAW double counting   =     21637.90500934   -21687.81258682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.31034111
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37926817 eV

  energy without entropy =     -476.37926817  energy(sigma->0) =     -476.37926817


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      1.7043: real time      1.7138
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time    133.7870: real time    134.9361
 BZINTS: Fermi energy:   -4.149119;  240.000000 electrons
         Band energy:-0.285341E+04;  BLOECHL correction:   -0.005780
       DOS:  cpu time      0.0204: real time      0.0205
    CHARGE:  cpu time      8.3601: real time      8.4145
    MIXING:  cpu time      0.2461: real time      0.2473
    --------------------------------------------
      LOOP:  cpu time    144.1274: real time    145.3417

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.4504025E-04  (-0.4667193E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0659107 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.960479      0.475411     -0.774766 electrons x Angstroem
 Tr[quadrupol]     -2078.079880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112000 eV
 added-field ion interaction         27.143010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11131E-01    rms(broyden)= 0.11131E-01
  rms(prec ) = 0.13210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8897
  2.8406  2.1625  2.1625  2.0445  2.0445  1.6969  1.6969  1.7851  1.7851  1.5257
  1.5257  1.4758  0.7553  0.7553  0.9413  0.9413  0.8668  0.8668  0.4211  0.4211
  0.7868  0.7868  0.5916  0.5916  0.6542  0.4923  0.4923  0.5025  0.5025  0.2772
  0.2772  0.1221  0.3128  0.1607  0.1607  0.0203  0.0029  0.0315  0.0315  0.0749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.59857552
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328620.37465222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26199470
  PAW double counting   =     21637.89311259   -21687.80071557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2853.40690040
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37922313 eV

  energy without entropy =     -476.37922313  energy(sigma->0) =     -476.37922313


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      1.6984: real time      1.7077
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time    138.9034: real time    140.0667
 BZINTS: Fermi energy:   -4.156514;  240.000000 electrons
         Band energy:-0.285415E+04;  BLOECHL correction:   -0.005737
       DOS:  cpu time      0.0196: real time      0.0197
    CHARGE:  cpu time      8.3392: real time      8.3942
    MIXING:  cpu time      0.2387: real time      0.2401
    --------------------------------------------
      LOOP:  cpu time    149.2091: real time    150.4384

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.2420261E-03  (-0.1737949E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0691706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.955251      0.472823     -0.770549 electrons x Angstroem
 Tr[quadrupol]     -2077.581310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110784 eV
 added-field ion interaction         26.995257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37965E-01    rms(broyden)= 0.37965E-01
  rms(prec ) = 0.47054E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9025
  2.7753  2.1943  2.1943  2.1915  1.9946  1.9946  2.0352  1.6107  1.6107  1.8744
  1.3816  1.3816  0.4485  0.4485  0.9519  0.9519  0.7876  0.7876  0.9504  0.8070
  0.8070  0.6397  0.6397  0.7937  0.7937  0.4524  0.4524  0.5315  0.5315  0.5706
  0.2738  0.2738  0.3130  0.1223  0.1265  0.1265  0.0200  0.0019  0.0397  0.0397
  0.0792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.45203895
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.48138858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26104825
  PAW double counting   =     21637.86521047   -21687.77299697
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.15225546
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37898110 eV

  energy without entropy =     -476.37898110  energy(sigma->0) =     -476.37898110


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      1.7053: real time      1.7163
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    144.5477: real time    145.9710
 BZINTS: Fermi energy:   -4.158835;  240.000000 electrons
         Band energy:-0.285448E+04;  BLOECHL correction:   -0.005699
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time      8.3694: real time      8.4240
    MIXING:  cpu time      0.2473: real time      0.2485
    --------------------------------------------
      LOOP:  cpu time    154.9005: real time    156.3908

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.3971820E-04  (-0.4057323E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0695119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.952942      0.471681     -0.768686 electrons x Angstroem
 Tr[quadrupol]     -2077.335621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110249 eV
 added-field ion interaction         26.930004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41108E-01    rms(broyden)= 0.41108E-01
  rms(prec ) = 0.50783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9069
  2.8719  2.2370  2.2370  2.0730  2.0730  2.1659  2.1659  1.6192  1.6192  1.8574
  1.3562  1.3562  0.9845  0.9845  0.9061  0.9061  0.3595  0.3595  0.9419  0.7999
  0.7999  0.8046  0.8046  0.6566  0.6566  0.5652  0.5109  0.5109  0.4510  0.4510
  0.3949  0.3949  0.2550  0.2550  0.1163  0.2120  0.2120  0.0181  0.0055  0.0055
  0.0580  0.0762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.38732018
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.09001831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26084872
  PAW double counting   =     21637.83756336   -21687.74527316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.47882387
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37902082 eV

  energy without entropy =     -476.37902082  energy(sigma->0) =     -476.37902082


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      1.7092: real time      1.7187
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time    129.3998: real time    130.5058
 BZINTS: Fermi energy:   -4.159543;  240.000000 electrons
         Band energy:-0.285467E+04;  BLOECHL correction:   -0.005783
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      8.3484: real time      8.4153
    MIXING:  cpu time      0.2523: real time      0.2535
    --------------------------------------------
      LOOP:  cpu time    139.7373: real time    140.9210

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.6191265E-05  (-0.6058719E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0692114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.951717      0.471074     -0.767698 electrons x Angstroem
 Tr[quadrupol]     -2077.180959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109966 eV
 added-field ion interaction         26.895382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39018E-01    rms(broyden)= 0.39018E-01
  rms(prec ) = 0.48118E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9246
  2.8975  2.4471  2.1355  2.1355  2.1303  1.9044  1.9044  1.5976  1.5976  1.8629
  1.3865  1.3865  1.5029  1.3775  0.8074  0.8074  0.9042  0.9042  0.4049  0.4049
  0.9166  0.8692  0.8692  0.6355  0.6355  0.6629  0.6629  0.4276  0.4276  0.5598
  0.5598  0.5687  0.3667  0.1092  0.2278  0.2278  0.1767  0.1767  0.0183  0.0024
  0.0758  0.0631  0.0176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.35298182
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.86644221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26084395
  PAW double counting   =     21637.72225378   -21687.62984500
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.66816923
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37901463 eV

  energy without entropy =     -476.37901463  energy(sigma->0) =     -476.37901463


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      1.7093: real time      1.7187
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    136.0111: real time    137.1354
 BZINTS: Fermi energy:   -4.160791;  240.000000 electrons
         Band energy:-0.285505E+04;  BLOECHL correction:   -0.005924
       DOS:  cpu time      0.0184: real time      0.0185
    CHARGE:  cpu time      8.3866: real time      8.4410
    MIXING:  cpu time      0.2661: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time    146.4052: real time    147.5953

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1483045E-04  (-0.9298405E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0687410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.949535      0.469994     -0.765938 electrons x Angstroem
 Tr[quadrupol]     -2076.888112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109462 eV
 added-field ion interaction         26.833730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35578E-01    rms(broyden)= 0.35578E-01
  rms(prec ) = 0.43748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9418
  2.9039  2.4973  2.2077  2.2077  2.0442  2.0442  2.1715  1.9676  1.9676  1.5734
  1.5734  1.2863  1.2863  1.2649  0.9928  0.9928  0.7655  0.7655  0.8657  0.8657
  0.4265  0.4265  0.9586  0.6425  0.6425  0.1109  0.3164  0.3164  0.0196  0.0027
  0.0394  0.0394  0.1157  0.1157  0.1009  0.4114  0.4114  0.6994  0.6994  0.5286
  0.5286  0.6254  0.5090  0.5090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.29183336
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.42135196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26067302
  PAW double counting   =     21637.53406388   -21687.44149281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2855.05211721
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37902946 eV

  energy without entropy =     -476.37902946  energy(sigma->0) =     -476.37902946


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.7081: real time      1.7175
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time    138.1287: real time    139.2445
 BZINTS: Fermi energy:   -4.160542;  240.000000 electrons
         Band energy:-0.285534E+04;  BLOECHL correction:   -0.006175
       DOS:  cpu time      0.0212: real time      0.0213
    CHARGE:  cpu time      8.3480: real time      8.4011
    MIXING:  cpu time      0.2478: real time      0.2490
    --------------------------------------------
      LOOP:  cpu time    148.4691: real time    149.6487

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) :-0.1443577E-03  (-0.7834086E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0661678 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.948507      0.469485     -0.765108 electrons x Angstroem
 Tr[quadrupol]     -2076.663487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109225 eV
 added-field ion interaction         26.804665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12658E-01    rms(broyden)= 0.12658E-01
  rms(prec ) = 0.15042E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9279
  2.7640  2.4052  2.4052  2.2539  2.2539  1.9575  1.6091  1.6091  1.7474  1.7474
  1.4338  1.1581  1.1581  0.8074  0.8074  0.9333  0.9333  0.5322  0.5322  0.9203
  0.8492  0.8492  0.6758  0.6758  0.5478  0.5478  0.5987  0.5987  0.5000  0.2980
  0.2980  0.0709  0.0709  0.2251  0.0029  0.0239  0.0239  0.0873  0.0873  0.1156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.26300597
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.10163240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26014040
  PAW double counting   =     21637.35011610   -21687.25748045
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2855.34268569
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37917381 eV

  energy without entropy =     -476.37917381  energy(sigma->0) =     -476.37917381


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.7055: real time      1.7163
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time    126.0851: real time    127.3977
 BZINTS: Fermi energy:   -4.158840;  240.000000 electrons
         Band energy:-0.285512E+04;  BLOECHL correction:   -0.006255
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time      8.3613: real time      8.4146
    MIXING:  cpu time      0.2398: real time      0.2409
    --------------------------------------------
      LOOP:  cpu time    136.4258: real time    137.8038

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1421021E-03  (-0.4059948E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0657665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950730      0.470586     -0.766902 electrons x Angstroem
 Tr[quadrupol]     -2076.854739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109738 eV
 added-field ion interaction         26.867504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95852E-02    rms(broyden)= 0.95852E-02
  rms(prec ) = 0.11345E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9415
  2.7655  2.3983  2.3983  2.2140  2.2140  1.9243  1.9243  1.6271  1.6271  1.8623
  1.5254  1.0476  1.0476  1.3758  0.9493  0.9493  1.0632  1.0632  0.5121  0.5121
  0.8444  0.8444  0.6808  0.6808  0.6314  0.6314  0.6663  0.5053  0.3902  0.3902
  0.2941  0.2587  0.2587  0.0760  0.0480  0.1150  0.1150  0.0021  0.0070  0.0361
  0.1241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.32533217
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.38840425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25996203
  PAW double counting   =     21637.40105890   -21687.30856520
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2855.11806182
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37931592 eV

  energy without entropy =     -476.37931592  energy(sigma->0) =     -476.37931592


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.6957: real time      1.7060
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time    126.3362: real time    127.3731
 BZINTS: Fermi energy:   -4.157147;  240.000000 electrons
         Band energy:-0.285477E+04;  BLOECHL correction:   -0.006298
       DOS:  cpu time      0.0202: real time      0.0204
    CHARGE:  cpu time      8.3591: real time      8.4142
    MIXING:  cpu time      0.2438: real time      0.2449
    --------------------------------------------
      LOOP:  cpu time    136.6677: real time    137.7716

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.5719372E-04  (-0.3502716E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0656162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.953183      0.471800     -0.768881 electrons x Angstroem
 Tr[quadrupol]     -2077.116923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110305 eV
 added-field ion interaction         26.936835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82236E-02    rms(broyden)= 0.82236E-02
  rms(prec ) = 0.97737E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9560
  2.8492  2.2453  2.2453  2.3582  2.3582  2.0886  2.0886  1.7043  1.7043  1.7664
  1.7664  1.4092  1.0816  1.0816  1.0619  1.0619  0.8504  0.8504  0.6147  0.6147
  0.8407  0.8407  0.7355  0.7355  0.6404  0.6404  0.4162  0.4162  0.6024  0.6024
  0.5109  0.3922  0.0866  0.2270  0.2270  0.1260  0.1260  0.1109  0.0272  0.0337
  0.0027  0.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.39409592
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.80353871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25950625
  PAW double counting   =     21637.48773930   -21687.39542099
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.77111715
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37937311 eV

  energy without entropy =     -476.37937311  energy(sigma->0) =     -476.37937311


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.6950: real time      1.7044
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time    137.8804: real time    139.1828
 BZINTS: Fermi energy:   -4.156735;  240.000000 electrons
         Band energy:-0.285453E+04;  BLOECHL correction:   -0.006301
       DOS:  cpu time      0.0196: real time      0.0197
    CHARGE:  cpu time      8.3858: real time      8.4390
    MIXING:  cpu time      0.2514: real time      0.2526
    --------------------------------------------
      LOOP:  cpu time    148.2534: real time    149.6197

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) : 0.7364157E-04  (-0.4416920E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0658680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.954238      0.472322     -0.769732 electrons x Angstroem
 Tr[quadrupol]     -2077.271945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110549 eV
 added-field ion interaction         26.966643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95392E-02    rms(broyden)= 0.95392E-02
  rms(prec ) = 0.11444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9727
  2.8741  2.6069  2.6069  2.3340  2.3340  2.1609  1.9855  1.9855  1.6262  1.6262
  1.7581  1.3791  0.8480  0.8480  1.1378  1.1378  0.9083  0.9083  0.4578  0.4578
  0.9543  0.9543  0.8237  0.8237  0.7175  0.7175  0.6504  0.6504  0.5983  0.5983
  0.4941  0.4941  0.4127  0.0800  0.1679  0.1679  0.2541  0.0265  0.0068  0.0068
  0.0304  0.1081  0.1081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.42365923
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.07089943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25882928
  PAW double counting   =     21637.50936035   -21687.41717494
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.53243622
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37929947 eV

  energy without entropy =     -476.37929947  energy(sigma->0) =     -476.37929947


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.6968: real time      1.7068
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    130.5197: real time    131.6105
 BZINTS: Fermi energy:   -4.156851;  240.000000 electrons
         Band energy:-0.285448E+04;  BLOECHL correction:   -0.006300
       DOS:  cpu time      0.0201: real time      0.0201
    CHARGE:  cpu time      8.3703: real time      8.4234
    MIXING:  cpu time      0.2652: real time      0.2670
    --------------------------------------------
      LOOP:  cpu time    140.8825: real time    142.0382

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.2780867E-04  (-0.1586415E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0659480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.954155      0.472281     -0.769665 electrons x Angstroem
 Tr[quadrupol]     -2077.288951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110530 eV
 added-field ion interaction         26.964297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10108E-01    rms(broyden)= 0.10108E-01
  rms(prec ) = 0.12152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9714
  2.8513  2.6583  2.6583  2.3107  2.3107  2.1958  1.6486  1.6486  1.9172  1.9172
  1.7566  1.4241  0.9077  0.9077  1.2289  1.2289  0.9445  0.9445  1.0322  1.0322
  0.4524  0.4524  0.8070  0.8070  0.6999  0.6999  0.6459  0.6459  0.6206  0.5343
  0.5343  0.4757  0.4757  0.3945  0.0796  0.1731  0.1731  0.2459  0.0345  0.0069
  0.0069  0.0295  0.1115  0.1115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.42133261
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.12332801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25860078
  PAW double counting   =     21637.49496754   -21687.40280680
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.47740005
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37927166 eV

  energy without entropy =     -476.37927166  energy(sigma->0) =     -476.37927166


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.6983: real time      1.7072
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time    112.0991: real time    113.2041
 BZINTS: Fermi energy:   -4.157169;  240.000000 electrons
         Band energy:-0.285445E+04;  BLOECHL correction:   -0.006283
       DOS:  cpu time      0.0189: real time      0.0190
    CHARGE:  cpu time      8.3584: real time      8.4146
    MIXING:  cpu time      0.2394: real time      0.2408
    --------------------------------------------
      LOOP:  cpu time    122.4240: real time    123.5955

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.5470055E-04  (-0.2983204E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0661170 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.953706      0.472059     -0.769303 electrons x Angstroem
 Tr[quadrupol]     -2077.277331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110426 eV
 added-field ion interaction         26.951606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11116E-01    rms(broyden)= 0.11116E-01
  rms(prec ) = 0.13423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0056
  2.6669  2.6669  2.7978  2.2801  2.2801  1.8924  1.8924  2.0308  2.0308  1.4182
  1.4182  1.6094  1.2850  1.2850  0.3148  0.3148  0.7664  0.7664  0.9534  0.9534
  0.7962  0.7962  0.8507  0.8507  0.8454  0.6938  0.6938  0.4323  0.4323  0.6391
  0.6391  0.4537  0.0435  0.1384  0.1126  0.1126  0.0002  0.0052  0.0179  0.0473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.40874547
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.13458756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25829833
  PAW double counting   =     21637.45694037   -21687.36472403
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.45325180
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37921696 eV

  energy without entropy =     -476.37921696  energy(sigma->0) =     -476.37921696


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.6953: real time      1.7055
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    130.6831: real time    131.8099
 BZINTS: Fermi energy:   -4.158777;  240.000000 electrons
         Band energy:-0.285443E+04;  BLOECHL correction:   -0.006117
       DOS:  cpu time      0.0202: real time      0.0203
    CHARGE:  cpu time      8.3495: real time      8.4026
    MIXING:  cpu time      0.2452: real time      0.2463
    --------------------------------------------
      LOOP:  cpu time    141.0047: real time    142.1959

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.1054317E-03  (-0.5884136E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0683980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.952134      0.471281     -0.768035 electrons x Angstroem
 Tr[quadrupol]     -2077.219510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110063 eV
 added-field ion interaction         26.907188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31979E-01    rms(broyden)= 0.31979E-01
  rms(prec ) = 0.39297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0068
  2.7501  2.7501  2.8272  2.2957  2.2957  1.8590  1.8590  2.1064  1.9129  1.9129
  1.4276  1.4276  1.2636  1.2636  0.4977  0.4977  0.7267  0.7267  0.9607  0.9607
  0.9039  0.9039  0.8544  0.8544  0.8230  0.6529  0.6529  0.6184  0.6231  0.6231
  0.3422  0.3422  0.3236  0.1260  0.1015  0.1015  0.0442  0.0343  0.0176  0.0019
  0.0134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.36469164
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328619.10813304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25760294
  PAW double counting   =     21637.40070040   -21687.30844651
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.43488922
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37911153 eV

  energy without entropy =     -476.37911153  energy(sigma->0) =     -476.37911153


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.7014: real time      1.7105
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    119.7905: real time    120.7977
 BZINTS: Fermi energy:   -4.158764;  240.000000 electrons
         Band energy:-0.285454E+04;  BLOECHL correction:   -0.006207
       DOS:  cpu time      0.0200: real time      0.0200
    CHARGE:  cpu time      8.3407: real time      8.4151
    MIXING:  cpu time      0.2442: real time      0.2460
    --------------------------------------------
      LOOP:  cpu time    130.1058: real time    131.1984

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.2031567E-04  (-0.1531080E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0679433 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.951655      0.471044     -0.767648 electrons x Angstroem
 Tr[quadrupol]     -2077.135342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109952 eV
 added-field ion interaction         26.893639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28569E-01    rms(broyden)= 0.28569E-01
  rms(prec ) = 0.35004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0154
  2.7525  2.7525  2.7052  1.9170  1.9170  2.2363  2.2363  2.1064  1.9033  1.9033
  1.7681  1.7681  0.9971  0.9971  1.1774  1.1774  0.8998  0.8998  0.9417  0.8805
  0.8805  0.8548  0.8548  0.7042  0.7042  0.4925  0.4925  0.6296  0.6296  0.4881
  0.4881  0.4636  0.3046  0.3046  0.0416  0.0268  0.1212  0.0832  0.0832  0.0012
  0.0188  0.0436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.35125298
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.98797999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25771242
  PAW double counting   =     21637.39181946   -21687.29951573
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.54178325
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37913184 eV

  energy without entropy =     -476.37913184  energy(sigma->0) =     -476.37913184


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.6942: real time      1.7071
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    117.9865: real time    118.9806
 BZINTS: Fermi energy:   -4.159080;  240.000000 electrons
         Band energy:-0.285464E+04;  BLOECHL correction:   -0.006233
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      8.3452: real time      8.4079
    MIXING:  cpu time      0.2529: real time      0.2545
    --------------------------------------------
      LOOP:  cpu time    128.3080: real time    129.3796

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1298919E-04  (-0.3365059E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0678248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950970      0.470705     -0.767095 electrons x Angstroem
 Tr[quadrupol]     -2077.055581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109794 eV
 added-field ion interaction         26.874280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27615E-01    rms(broyden)= 0.27615E-01
  rms(prec ) = 0.33809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0231
  2.8122  2.8122  2.7176  1.9810  1.9810  2.3074  2.2275  1.9689  1.9689  1.9876
  1.7485  1.7485  1.1987  1.1987  1.1855  1.1855  0.8164  0.8164  0.4306  0.4306
  0.0565  0.1054  0.1054  0.0017  0.0032  0.0179  0.0477  0.4052  0.4052  0.1230
  0.2342  0.5684  0.5684  0.7750  0.7750  0.8788  0.8788  0.8795  0.8795  0.8386
  0.6838  0.6201  0.6201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.33205211
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.87337838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25767398
  PAW double counting   =     21637.35589387   -21687.26356428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.63718439
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37914483 eV

  energy without entropy =     -476.37914483  energy(sigma->0) =     -476.37914483


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.6958: real time      1.7061
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    124.3570: real time    125.4280
 BZINTS: Fermi energy:   -4.159079;  240.000000 electrons
         Band energy:-0.285464E+04;  BLOECHL correction:   -0.006232
       DOS:  cpu time      0.0201: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time    126.0843: real time    127.1657

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.2998313E-06  (-0.6868413E-08)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0678248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950977      0.470708     -0.767101 electrons x Angstroem
 Tr[quadrupol]     -2077.056664

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109795 eV
 added-field ion interaction         26.874485 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.33225614
  Ewald energy   TEWEN  =    319874.88898587
  -Hartree energ DENC   =   -328618.87492801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.25767262
  PAW double counting   =     21637.35611756   -21687.26378849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2854.63583662
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.37914453 eV

  energy without entropy =     -476.37914453  energy(sigma->0) =     -476.37914453


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




 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 -62.8604       2 -61.1965       3 -62.0802       4 -58.6968       5 -58.3841
       6 -57.4469       7 -59.6353       8 -57.7590       9 -56.8223      10 -59.3224
      11 -58.0714      12 -57.1335      13 -60.2606      14 -61.8354      15 -56.0064
      16 -60.8861      17 -59.9480      18 -60.5735      19 -55.8679      20 -56.1925
      21 -59.0096      22 -56.5182      23 -61.5148      24 -62.6970      25 -43.4624
      26 -44.4005      27 -44.0877      28 -42.8368      29 -43.7752      30 -43.1496
      31 -45.3386      32 -42.5240      33 -41.2737      34 -42.2112      35 -46.8753
      36 -39.7437      37 -44.7135      38 -45.0237      39 -45.8887      40 -41.5860
      41 -40.6493      42 -46.9694      43 -41.8986      44 -40.9608      45 -40.0055
      46 -40.3405      47 -39.5017      48 -45.6897      49 -75.6849      50 -74.7818
      51 -75.1035      52 -75.4139      53 -74.4719      54 -72.5956      55 -73.8466
      56 -69.4681      57 -69.5979      58 -69.7752      59 -70.1055      60 -70.4081
      61 -70.7197      62 -71.0328      63 -71.3450      64 -71.6574      65 -71.9701
      66 -72.2828      67 -76.3314      68 -72.9084      69 -73.2213      70 -73.5340
      71 -74.1596      72 -76.1641
 
 
 
 E-fermi :  -4.1591     XC(G=0):  -3.3623     alpha+bet : -2.0902

 Fermi energy:        -4.1590786316

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4849      2.00000
      2     -25.3388      2.00000
      3     -24.8433      2.00000
      4     -24.5533      2.00000
      5     -24.2441      2.00000
      6     -23.9232      2.00000
      7     -23.6128      2.00000
      8     -23.3004      2.00000
      9     -22.9875      2.00000
     10     -22.6749      2.00000
     11     -22.3621      2.00000
     12     -22.0493      2.00000
     13     -21.7365      2.00000
     14     -21.4237      2.00000
     15     -21.1110      2.00000
     16     -20.7983      2.00000
     17     -20.4859      2.00000
     18     -20.1737      2.00000
     19     -19.8605      2.00000
     20     -19.5496      2.00000
     21     -19.2442      2.00000
     22     -18.9049      2.00000
     23     -18.7216      2.00000
     24     -18.5690      2.00000
     25     -17.1568      2.00000
     26     -17.1383      2.00000
     27     -16.4167      2.00000
     28     -16.1908      2.00000
     29     -15.8390      2.00000
     30     -15.5272      2.00000
     31     -15.2144      2.00000
     32     -14.9016      2.00000
     33     -14.5888      2.00000
     34     -14.2762      2.00000
     35     -13.9634      2.00000
     36     -13.6506      2.00000
     37     -13.3378      2.00000
     38     -13.0250      2.00000
     39     -12.7123      2.00000
     40     -12.3996      2.00000
     41     -12.0871      2.00000
     42     -11.9985      2.00000
     43     -11.8335      2.00000
     44     -11.7875      2.00000
     45     -11.7748      2.00000
     46     -11.5516      2.00000
     47     -11.4621      2.00000
     48     -11.3830      2.00000
     49     -11.2797      2.00000
     50     -11.1902      2.00000
     51     -11.1494      2.00000
     52     -11.0557      2.00000
     53     -10.9364      2.00000
     54     -10.8423      2.00000
     55     -10.8213      2.00000
     56     -10.6781      2.00000
     57     -10.5835      2.00000
     58     -10.5110      2.00000
     59     -10.4887      2.00000
     60     -10.3726      2.00000
     61     -10.2519      2.00000
     62     -10.2031      2.00000
     63     -10.1809      2.00000
     64     -10.0506      2.00000
     65      -9.9562      2.00000
     66      -9.9405      2.00000
     67      -9.8596      2.00000
     68      -9.7372      2.00000
     69      -9.6258      2.00000
     70      -9.5476      2.00000
     71      -9.4248      2.00000
     72      -9.3129      2.00000
     73      -9.2353      2.00000
     74      -9.1118      2.00000
     75      -9.0005      2.00000
     76      -8.9222      2.00000
     77      -8.7991      2.00000
     78      -8.6877      2.00000
     79      -8.6096      2.00000
     80      -8.4863      2.00000
     81      -8.3750      2.00000
     82      -8.2968      2.00000
     83      -8.1735      2.00000
     84      -8.0622      2.00000
     85      -7.9840      2.00000
     86      -7.8608      2.00000
     87      -7.7494      2.00000
     88      -7.6712      2.00000
     89      -7.5481      2.00000
     90      -7.4367      2.00000
     91      -7.3585      2.00000
     92      -7.2354      2.00000
     93      -7.1240      2.00000
     94      -7.0458      2.00000
     95      -6.9227      2.00000
     96      -6.8114      2.00000
     97      -6.7332      2.00000
     98      -6.6096      2.00000
     99      -6.4989      2.00000
    100      -6.4206      2.00000
    101      -6.2959      2.00000
    102      -6.1861      2.00000
    103      -6.1069      2.00000
    104      -5.9769      2.00000
    105      -5.8740      2.00000
    106      -5.7914      2.00000
    107      -5.6457      2.00000
    108      -5.5604      2.00000
    109      -5.4722      2.00000
    110      -5.3257      2.00000
    111      -5.2416      2.00000
    112      -5.1341      2.00000
    113      -4.9572      2.00000
    114      -4.8948      2.00000
    115      -4.6301      2.00000
    116      -4.5927      2.00000
    117      -4.5274      2.00000
    118      -4.2975      2.00000
    119      -4.2346      2.00000
    120      -4.1660      2.00000
    121      -4.0807      0.00000
    122      -4.0551      0.00000
    123      -3.7827      0.00000
    124      -3.6649      0.00000
    125      -3.5135      0.00000
    126      -3.4047      0.00000
    127      -3.3416      0.00000
    128      -2.9756      0.00000
    129      -2.8106      0.00000
    130      -2.7194      0.00000
    131      -2.5373      0.00000
    132      -2.4311      0.00000
    133      -2.2456      0.00000
    134      -2.1572      0.00000
    135      -2.0188      0.00000
    136      -1.8745      0.00000
    137      -1.8102      0.00000
    138      -1.6887      0.00000
    139      -1.5168      0.00000
    140      -1.3670      0.00000
    141      -1.3380      0.00000
    142      -1.1991      0.00000
    143      -1.0498      0.00000
    144      -0.8832      0.00000
    145      -0.7358      0.00000
    146      -0.5986      0.00000
    147      -0.5679      0.00000
    148      -0.4364      0.00000
    149      -0.4135      0.00000
    150      -0.2548      0.00000
    151      -0.1100      0.00000
    152       0.0577      0.00000
    153       0.1994      0.00000
    154       0.2167      0.00000
    155       0.3707      0.00000
    156       0.5148      0.00000
    157       0.6462      0.00000
    158       0.6831      0.00000
    159       0.7351      0.00000
    160       0.7534      0.00000

 k-point     2 :       0.2000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.4777      2.00000
      2     -25.3442      2.00000
      3     -24.8417      2.00000
      4     -24.5534      2.00000
      5     -24.2441      2.00000
      6     -23.9230      2.00000
      7     -23.6127      2.00000
      8     -23.3004      2.00000
      9     -22.9874      2.00000
     10     -22.6748      2.00000
     11     -22.3620      2.00000
     12     -22.0492      2.00000
     13     -21.7364      2.00000
     14     -21.4236      2.00000
     15     -21.1109      2.00000
     16     -20.7982      2.00000
     17     -20.4858      2.00000
     18     -20.1736      2.00000
     19     -19.8604      2.00000
     20     -19.5494      2.00000
     21     -19.2443      2.00000
     22     -18.9031      2.00000
     23     -18.7224      2.00000
     24     -18.5725      2.00000
     25     -17.1625      2.00000
     26     -17.1471      2.00000
     27     -16.4238      2.00000
     28     -16.1983      2.00000
     29     -15.8440      2.00000
     30     -15.5334      2.00000
     31     -15.2202      2.00000
     32     -14.9073      2.00000
     33     -14.5946      2.00000
     34     -14.2820      2.00000
     35     -13.9692      2.00000
     36     -13.6564      2.00000
     37     -13.3436      2.00000
     38     -13.0308      2.00000
     39     -12.7181      2.00000
     40     -12.4054      2.00000
     41     -12.0929      2.00000
     42     -12.0178      2.00000
     43     -11.8675      2.00000
     44     -11.7806      2.00000
     45     -11.7006      2.00000
     46     -11.5645      2.00000
     47     -11.4679      2.00000
     48     -11.3840      2.00000
     49     -11.2385      2.00000
     50     -11.2021      2.00000
     51     -11.1550      2.00000
     52     -11.0577      2.00000
     53     -10.8995      2.00000
     54     -10.8478      2.00000
     55     -10.8175      2.00000
     56     -10.6980      2.00000
     57     -10.5453      2.00000
     58     -10.5175      2.00000
     59     -10.4840      2.00000
     60     -10.3902      2.00000
     61     -10.2238      2.00000
     62     -10.2031      2.00000
     63     -10.1712      2.00000
     64     -10.0703      2.00000
     65      -9.9565      2.00000
     66      -9.9113      2.00000
     67      -9.8515      2.00000
     68      -9.7571      2.00000
     69      -9.5971      2.00000
     70      -9.5390      2.00000
     71      -9.4444      2.00000
     72      -9.2846      2.00000
     73      -9.2265      2.00000
     74      -9.1316      2.00000
     75      -8.9720      2.00000
     76      -8.9135      2.00000
     77      -8.8189      2.00000
     78      -8.6593      2.00000
     79      -8.6009      2.00000
     80      -8.5061      2.00000
     81      -8.3465      2.00000
     82      -8.2881      2.00000
     83      -8.1933      2.00000
     84      -8.0337      2.00000
     85      -7.9753      2.00000
     86      -7.8806      2.00000
     87      -7.7209      2.00000
     88      -7.6625      2.00000
     89      -7.5678      2.00000
     90      -7.4082      2.00000
     91      -7.3498      2.00000
     92      -7.2552      2.00000
     93      -7.0955      2.00000
     94      -7.0371      2.00000
     95      -6.9426      2.00000
     96      -6.7828      2.00000
     97      -6.7245      2.00000
     98      -6.6296      2.00000
     99      -6.4702      2.00000
    100      -6.4120      2.00000
    101      -6.3166      2.00000
    102      -6.1564      2.00000
    103      -6.0989      2.00000
    104      -5.9990      2.00000
    105      -5.8419      2.00000
    106      -5.7841      2.00000
    107      -5.6707      2.00000
    108      -5.5235      2.00000
    109      -5.4687      2.00000
    110      -5.3525      2.00000
    111      -5.1959      2.00000
    112      -5.1316      2.00000
    113      -4.9699      2.00000
    114      -4.8633      2.00000
    115      -4.6598      2.00000
    116      -4.6166      2.00000
    117      -4.4866      2.00000
    118      -4.2951      2.00000
    119      -4.2387      2.00000
    120      -4.1812      2.00000
    121      -4.0778     -0.09172
    122      -3.8477      0.00000
    123      -3.8076      0.00000
    124      -3.5837      0.00000
    125      -3.4548      0.00000
    126      -3.3328      0.00000
    127      -3.1690      0.00000
    128      -2.8744      0.00000
    129      -2.7876      0.00000
    130      -2.5976      0.00000
    131      -2.5152      0.00000
    132      -2.4394      0.00000
    133      -2.1628      0.00000
    134      -2.1074      0.00000
    135      -1.9819      0.00000
    136      -1.8336      0.00000
    137      -1.7876      0.00000
    138      -1.7083      0.00000
    139      -1.5077      0.00000
    140      -1.4241      0.00000
    141      -1.2163      0.00000
    142      -1.1926      0.00000
    143      -1.1074      0.00000
    144      -0.8789      0.00000
    145      -0.7941      0.00000
    146      -0.6669      0.00000
    147      -0.5651      0.00000
    148      -0.4798      0.00000
    149      -0.4007      0.00000
    150      -0.2617      0.00000
    151      -0.2522      0.00000
    152      -0.1664      0.00000
    153      -0.0370      0.00000
    154       0.0593      0.00000
    155       0.0633      0.00000
    156       0.1459      0.00000
    157       0.2658      0.00000
    158       0.3063      0.00000
    159       0.3525      0.00000
    160       0.3732      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.4646      2.00000
      2     -25.3542      2.00000
      3     -24.8392      2.00000
      4     -24.5535      2.00000
      5     -24.2441      2.00000
      6     -23.9227      2.00000
      7     -23.6126      2.00000
      8     -23.3002      2.00000
      9     -22.9873      2.00000
     10     -22.6747      2.00000
     11     -22.3619      2.00000
     12     -22.0491      2.00000
     13     -21.7362      2.00000
     14     -21.4235      2.00000
     15     -21.1108      2.00000
     16     -20.7981      2.00000
     17     -20.4856      2.00000
     18     -20.1735      2.00000
     19     -19.8602      2.00000
     20     -19.5492      2.00000
     21     -19.2445      2.00000
     22     -18.8999      2.00000
     23     -18.7235      2.00000
     24     -18.5784      2.00000
     25     -17.1714      2.00000
     26     -17.1618      2.00000
     27     -16.4351      2.00000
     28     -16.2103      2.00000
     29     -15.8520      2.00000
     30     -15.5433      2.00000
     31     -15.2296      2.00000
     32     -14.9167      2.00000
     33     -14.6040      2.00000
     34     -14.2914      2.00000
     35     -13.9786      2.00000
     36     -13.6658      2.00000
     37     -13.3530      2.00000
     38     -13.0402      2.00000
     39     -12.7275      2.00000
     40     -12.4148      2.00000
     41     -12.1023      2.00000
     42     -12.0057      2.00000
     43     -11.9420      2.00000
     44     -11.7900      2.00000
     45     -11.6386      2.00000
     46     -11.4774      2.00000
     47     -11.4572      2.00000
     48     -11.3667      2.00000
     49     -11.2751      2.00000
     50     -11.2123      2.00000
     51     -11.1642      2.00000
     52     -11.0714      2.00000
     53     -10.8567      2.00000
     54     -10.8511      2.00000
     55     -10.7816      2.00000
     56     -10.7114      2.00000
     57     -10.5278      2.00000
     58     -10.5275      2.00000
     59     -10.4643      2.00000
     60     -10.3962      2.00000
     61     -10.2062      2.00000
     62     -10.2029      2.00000
     63     -10.1512      2.00000
     64     -10.0834      2.00000
     65      -9.9575      2.00000
     66      -9.8872      2.00000
     67      -9.8337      2.00000
     68      -9.7682      2.00000
     69      -9.5755      2.00000
     70      -9.5214      2.00000
     71      -9.4556      2.00000
     72      -9.2622      2.00000
     73      -9.2089      2.00000
     74      -9.1431      2.00000
     75      -8.9496      2.00000
     76      -8.8961      2.00000
     77      -8.8303      2.00000
     78      -8.6369      2.00000
     79      -8.5835      2.00000
     80      -8.5176      2.00000
     81      -8.3241      2.00000
     82      -8.2707      2.00000
     83      -8.2048      2.00000
     84      -8.0113      2.00000
     85      -7.9579      2.00000
     86      -7.8920      2.00000
     87      -7.6985      2.00000
     88      -7.6451      2.00000
     89      -7.5793      2.00000
     90      -7.3858      2.00000
     91      -7.3323      2.00000
     92      -7.2667      2.00000
     93      -7.0732      2.00000
     94      -7.0197      2.00000
     95      -6.9541      2.00000
     96      -6.7604      2.00000
     97      -6.7070      2.00000
     98      -6.6413      2.00000
     99      -6.4481      2.00000
    100      -6.3945      2.00000
    101      -6.3285      2.00000
    102      -6.1337      2.00000
    103      -6.0817      2.00000
    104      -6.0115      2.00000
    105      -5.8191      2.00000
    106      -5.7669      2.00000
    107      -5.6821      2.00000
    108      -5.5014      2.00000
    109      -5.4537      2.00000
    110      -5.3589      2.00000
    111      -5.1684      2.00000
    112      -5.1253      2.00000
    113      -4.9698      2.00000
    114      -4.8237      2.00000
    115      -4.6908      2.00000
    116      -4.5987      2.00000
    117      -4.5252      2.00000
    118      -4.2875      2.00000
    119      -4.2240      2.00000
    120      -4.1907      2.00000
    121      -4.1899      1.51263
    122      -3.7521      0.00000
    123      -3.5460      0.00000
    124      -3.3904      0.00000
    125      -3.1581      0.00000
    126      -2.9807      0.00000
    127      -2.8400      0.00000
    128      -2.7004      0.00000
    129      -2.5763      0.00000
    130      -2.4799      0.00000
    131      -2.4070      0.00000
    132      -2.2210      0.00000
    133      -2.1074      0.00000
    134      -2.0160      0.00000
    135      -2.0071      0.00000
    136      -1.9044      0.00000
    137      -1.8115      0.00000
    138      -1.7505      0.00000
    139      -1.5749      0.00000
    140      -1.4479      0.00000
    141      -1.4141      0.00000
    142      -1.3779      0.00000
    143      -1.2620      0.00000
    144      -1.2261      0.00000
    145      -1.1271      0.00000
    146      -0.9458      0.00000
    147      -0.8597      0.00000
    148      -0.8135      0.00000
    149      -0.6345      0.00000
    150      -0.6263      0.00000
    151      -0.5010      0.00000
    152      -0.3667      0.00000
    153      -0.3200      0.00000
    154      -0.2758      0.00000
    155      -0.2368      0.00000
    156      -0.1882      0.00000
    157      -0.0080      0.00000
    158      -0.0034      0.00000
    159       0.0700      0.00000
    160       0.1246      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4780      2.00000
      2     -25.3444      2.00000
      3     -24.8418      2.00000
      4     -24.5536      2.00000
      5     -24.2442      2.00000
      6     -23.9232      2.00000
      7     -23.6129      2.00000
      8     -23.3005      2.00000
      9     -22.9876      2.00000
     10     -22.6750      2.00000
     11     -22.3622      2.00000
     12     -22.0494      2.00000
     13     -21.7365      2.00000
     14     -21.4238      2.00000
     15     -21.1111      2.00000
     16     -20.7984      2.00000
     17     -20.4859      2.00000
     18     -20.1738      2.00000
     19     -19.8605      2.00000
     20     -19.5496      2.00000
     21     -19.2445      2.00000
     22     -18.9033      2.00000
     23     -18.7223      2.00000
     24     -18.5724      2.00000
     25     -17.1575      2.00000
     26     -17.1428      2.00000
     27     -16.4211      2.00000
     28     -16.1959      2.00000
     29     -15.8439      2.00000
     30     -15.5324      2.00000
     31     -15.2195      2.00000
     32     -14.9067      2.00000
     33     -14.5939      2.00000
     34     -14.2814      2.00000
     35     -13.9686      2.00000
     36     -13.6558      2.00000
     37     -13.3430      2.00000
     38     -13.0302      2.00000
     39     -12.7175      2.00000
     40     -12.4048      2.00000
     41     -12.0922      2.00000
     42     -12.0488      2.00000
     43     -11.8764      2.00000
     44     -11.7800      2.00000
     45     -11.6555      2.00000
     46     -11.5796      2.00000
     47     -11.4672      2.00000
     48     -11.3500      2.00000
     49     -11.2614      2.00000
     50     -11.2158      2.00000
     51     -11.1545      2.00000
     52     -11.0538      2.00000
     53     -10.8878      2.00000
     54     -10.8474      2.00000
     55     -10.8379      2.00000
     56     -10.6789      2.00000
     57     -10.5486      2.00000
     58     -10.5162      2.00000
     59     -10.4935      2.00000
     60     -10.3731      2.00000
     61     -10.2314      2.00000
     62     -10.2074      2.00000
     63     -10.1778      2.00000
     64     -10.0555      2.00000
     65      -9.9619      2.00000
     66      -9.9147      2.00000
     67      -9.8604      2.00000
     68      -9.7412      2.00000
     69      -9.6019      2.00000
     70      -9.5468      2.00000
     71      -9.4289      2.00000
     72      -9.2892      2.00000
     73      -9.2344      2.00000
     74      -9.1161      2.00000
     75      -8.9765      2.00000
     76      -8.9216      2.00000
     77      -8.8033      2.00000
     78      -8.6638      2.00000
     79      -8.6089      2.00000
     80      -8.4906      2.00000
     81      -8.3510      2.00000
     82      -8.2961      2.00000
     83      -8.1778      2.00000
     84      -8.0382      2.00000
     85      -7.9833      2.00000
     86      -7.8650      2.00000
     87      -7.7254      2.00000
     88      -7.6706      2.00000
     89      -7.5523      2.00000
     90      -7.4127      2.00000
     91      -7.3578      2.00000
     92      -7.2397      2.00000
     93      -7.1000      2.00000
     94      -7.0451      2.00000
     95      -6.9271      2.00000
     96      -6.7874      2.00000
     97      -6.7325      2.00000
     98      -6.6140      2.00000
     99      -6.4750      2.00000
    100      -6.4197      2.00000
    101      -6.3004      2.00000
    102      -6.1619      2.00000
    103      -6.1056      2.00000
    104      -5.9824      2.00000
    105      -5.8493      2.00000
    106      -5.7908      2.00000
    107      -5.6487      2.00000
    108      -5.5357      2.00000
    109      -5.4723      2.00000
    110      -5.3271      2.00000
    111      -5.2117      2.00000
    112      -5.1336      2.00000
    113      -4.9327      2.00000
    114      -4.8950      2.00000
    115      -4.6840      2.00000
    116      -4.5774      2.00000
    117      -4.4996      2.00000
    118      -4.2970      2.00000
    119      -4.2302      2.00000
    120      -4.1763      2.00000
    121      -4.1027     -0.07918
    122      -3.8841      0.00000
    123      -3.8053      0.00000
    124      -3.6803      0.00000
    125      -3.4209      0.00000
    126      -3.3594      0.00000
    127      -3.2087      0.00000
    128      -2.9051      0.00000
    129      -2.8120      0.00000
    130      -2.6462      0.00000
    131      -2.5387      0.00000
    132      -2.4541      0.00000
    133      -2.2021      0.00000
    134      -2.0932      0.00000
    135      -2.0098      0.00000
    136      -1.8712      0.00000
    137      -1.7736      0.00000
    138      -1.7236      0.00000
    139      -1.5281      0.00000
    140      -1.4273      0.00000
    141      -1.2286      0.00000
    142      -1.2094      0.00000
    143      -1.1134      0.00000
    144      -0.9863      0.00000
    145      -0.8965      0.00000
    146      -0.7986      0.00000
    147      -0.7412      0.00000
    148      -0.5821      0.00000
    149      -0.4850      0.00000
    150      -0.4242      0.00000
    151      -0.3007      0.00000
    152      -0.2685      0.00000
    153      -0.1752      0.00000
    154      -0.1534      0.00000
    155       0.0436      0.00000
    156       0.1406      0.00000
    157       0.2575      0.00000
    158       0.3554      0.00000
    159       0.3680      0.00000
    160       0.4537      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4777      2.00000
      2     -25.3444      2.00000
      3     -24.8419      2.00000
      4     -24.5535      2.00000
      5     -24.2443      2.00000
      6     -23.9231      2.00000
      7     -23.6129      2.00000
      8     -23.3005      2.00000
      9     -22.9876      2.00000
     10     -22.6750      2.00000
     11     -22.3622      2.00000
     12     -22.0494      2.00000
     13     -21.7365      2.00000
     14     -21.4238      2.00000
     15     -21.1110      2.00000
     16     -20.7984      2.00000
     17     -20.4859      2.00000
     18     -20.1738      2.00000
     19     -19.8605      2.00000
     20     -19.5496      2.00000
     21     -19.2445      2.00000
     22     -18.9034      2.00000
     23     -18.7225      2.00000
     24     -18.5724      2.00000
     25     -17.1631      2.00000
     26     -17.1428      2.00000
     27     -16.4175      2.00000
     28     -16.1923      2.00000
     29     -15.8380      2.00000
     30     -15.5276      2.00000
     31     -15.2145      2.00000
     32     -14.9016      2.00000
     33     -14.5889      2.00000
     34     -14.2763      2.00000
     35     -13.9635      2.00000
     36     -13.6507      2.00000
     37     -13.3379      2.00000
     38     -13.0251      2.00000
     39     -12.7124      2.00000
     40     -12.3997      2.00000
     41     -12.0872      2.00000
     42     -11.9789      2.00000
     43     -11.8743      2.00000
     44     -11.8302      2.00000
     45     -11.7749      2.00000
     46     -11.6187      2.00000
     47     -11.4622      2.00000
     48     -11.3545      2.00000
     49     -11.2310      2.00000
     50     -11.1948      2.00000
     51     -11.1493      2.00000
     52     -11.0176      2.00000
     53     -10.9603      2.00000
     54     -10.8469      2.00000
     55     -10.8420      2.00000
     56     -10.6646      2.00000
     57     -10.5879      2.00000
     58     -10.5116      2.00000
     59     -10.4995      2.00000
     60     -10.3455      2.00000
     61     -10.2652      2.00000
     62     -10.1972      2.00000
     63     -10.1813      2.00000
     64     -10.0323      2.00000
     65      -9.9519      2.00000
     66      -9.9500      2.00000
     67      -9.8641      2.00000
     68      -9.7177      2.00000
     69      -9.6366      2.00000
     70      -9.5503      2.00000
     71      -9.4051      2.00000
     72      -9.3234      2.00000
     73      -9.2377      2.00000
     74      -9.0925      2.00000
     75      -9.0109      2.00000
     76      -8.9250      2.00000
     77      -8.7797      2.00000
     78      -8.6982      2.00000
     79      -8.6122      2.00000
     80      -8.4670      2.00000
     81      -8.3855      2.00000
     82      -8.2995      2.00000
     83      -8.1542      2.00000
     84      -8.0727      2.00000
     85      -7.9867      2.00000
     86      -7.8414      2.00000
     87      -7.7599      2.00000
     88      -7.6739      2.00000
     89      -7.5287      2.00000
     90      -7.4472      2.00000
     91      -7.3612      2.00000
     92      -7.2161      2.00000
     93      -7.1345      2.00000
     94      -7.0485      2.00000
     95      -6.9035      2.00000
     96      -6.8219      2.00000
     97      -6.7359      2.00000
     98      -6.5907      2.00000
     99      -6.5093      2.00000
    100      -6.4233      2.00000
    101      -6.2777      2.00000
    102      -6.1959      2.00000
    103      -6.1092      2.00000
    104      -5.9605      2.00000
    105      -5.8824      2.00000
    106      -5.7948      2.00000
    107      -5.6324      2.00000
    108      -5.5600      2.00000
    109      -5.4747      2.00000
    110      -5.3150      2.00000
    111      -5.2343      2.00000
    112      -5.1291      2.00000
    113      -4.9628      2.00000
    114      -4.8678      2.00000
    115      -4.6308      2.00000
    116      -4.5797      2.00000
    117      -4.5053      2.00000
    118      -4.2919      2.00000
    119      -4.2220      2.00000
    120      -4.1591      1.62115
    121      -4.0122      0.00000
    122      -3.8577      0.00000
    123      -3.7655      0.00000
    124      -3.6221      0.00000
    125      -3.4548      0.00000
    126      -3.3105      0.00000
    127      -3.1994      0.00000
    128      -2.8925      0.00000
    129      -2.7747      0.00000
    130      -2.6654      0.00000
    131      -2.4966      0.00000
    132      -2.3964      0.00000
    133      -2.1616      0.00000
    134      -2.0789      0.00000
    135      -2.0359      0.00000
    136      -1.8865      0.00000
    137      -1.7807      0.00000
    138      -1.6889      0.00000
    139      -1.4779      0.00000
    140      -1.3762      0.00000
    141      -1.2627      0.00000
    142      -1.1647      0.00000
    143      -1.0586      0.00000
    144      -0.8506      0.00000
    145      -0.7450      0.00000
    146      -0.6361      0.00000
    147      -0.5705      0.00000
    148      -0.5376      0.00000
    149      -0.4318      0.00000
    150      -0.2250      0.00000
    151      -0.1373      0.00000
    152      -0.1182      0.00000
    153       0.0078      0.00000
    154       0.0586      0.00000
    155       0.0877      0.00000
    156       0.1752      0.00000
    157       0.1938      0.00000
    158       0.2760      0.00000
    159       0.4002      0.00000
    160       0.4207      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4672      2.00000
      2     -25.3523      2.00000
      3     -24.8399      2.00000
      4     -24.5536      2.00000
      5     -24.2443      2.00000
      6     -23.9229      2.00000
      7     -23.6128      2.00000
      8     -23.3004      2.00000
      9     -22.9874      2.00000
     10     -22.6748      2.00000
     11     -22.3621      2.00000
     12     -22.0492      2.00000
     13     -21.7364      2.00000
     14     -21.4236      2.00000
     15     -21.1109      2.00000
     16     -20.7983      2.00000
     17     -20.4858      2.00000
     18     -20.1737      2.00000
     19     -19.8604      2.00000
     20     -19.5494      2.00000
     21     -19.2446      2.00000
     22     -18.9009      2.00000
     23     -18.7234      2.00000
     24     -18.5772      2.00000
     25     -17.1717      2.00000
     26     -17.1543      2.00000
     27     -16.4261      2.00000
     28     -16.2013      2.00000
     29     -15.8428      2.00000
     30     -15.5343      2.00000
     31     -15.2205      2.00000
     32     -14.9076      2.00000
     33     -14.5949      2.00000
     34     -14.2823      2.00000
     35     -13.9695      2.00000
     36     -13.6568      2.00000
     37     -13.3439      2.00000
     38     -13.0312      2.00000
     39     -12.7184      2.00000
     40     -12.4058      2.00000
     41     -12.0932      2.00000
     42     -11.9897      2.00000
     43     -11.9120      2.00000
     44     -11.7809      2.00000
     45     -11.7483      2.00000
     46     -11.6537      2.00000
     47     -11.4683      2.00000
     48     -11.3312      2.00000
     49     -11.2333      2.00000
     50     -11.1688      2.00000
     51     -11.1551      2.00000
     52     -11.0430      2.00000
     53     -10.9159      2.00000
     54     -10.8477      2.00000
     55     -10.8441      2.00000
     56     -10.6856      2.00000
     57     -10.5592      2.00000
     58     -10.5188      2.00000
     59     -10.4833      2.00000
     60     -10.3669      2.00000
     61     -10.2338      2.00000
     62     -10.1938      2.00000
     63     -10.1684      2.00000
     64     -10.0554      2.00000
     65      -9.9488      2.00000
     66      -9.9202      2.00000
     67      -9.8545      2.00000
     68      -9.7399      2.00000
     69      -9.6061      2.00000
     70      -9.5399      2.00000
     71      -9.4274      2.00000
     72      -9.2930      2.00000
     73      -9.2276      2.00000
     74      -9.1148      2.00000
     75      -8.9806      2.00000
     76      -8.9149      2.00000
     77      -8.8020      2.00000
     78      -8.6678      2.00000
     79      -8.6021      2.00000
     80      -8.4893      2.00000
     81      -8.3551      2.00000
     82      -8.2894      2.00000
     83      -8.1765      2.00000
     84      -8.0423      2.00000
     85      -7.9766      2.00000
     86      -7.8637      2.00000
     87      -7.7295      2.00000
     88      -7.6638      2.00000
     89      -7.5510      2.00000
     90      -7.4168      2.00000
     91      -7.3511      2.00000
     92      -7.2384      2.00000
     93      -7.1041      2.00000
     94      -7.0384      2.00000
     95      -6.9258      2.00000
     96      -6.7915      2.00000
     97      -6.7258      2.00000
     98      -6.6131      2.00000
     99      -6.4790      2.00000
    100      -6.4134      2.00000
    101      -6.3003      2.00000
    102      -6.1653      2.00000
    103      -6.0998      2.00000
    104      -5.9834      2.00000
    105      -5.8502      2.00000
    106      -5.7858      2.00000
    107      -5.6543      2.00000
    108      -5.5325      2.00000
    109      -5.4675      2.00000
    110      -5.3319      2.00000
    111      -5.2014      2.00000
    112      -5.1224      2.00000
    113      -4.9599      2.00000
    114      -4.8534      2.00000
    115      -4.6610      2.00000
    116      -4.5781      2.00000
    117      -4.4748      2.00000
    118      -4.2870      2.00000
    119      -4.2119      2.00000
    120      -4.1760      2.13376
    121      -4.0313     -0.09401
    122      -3.7613      0.00000
    123      -3.5314      0.00000
    124      -3.3957      0.00000
    125      -3.3721      0.00000
    126      -3.0511      0.00000
    127      -2.8699      0.00000
    128      -2.7745      0.00000
    129      -2.6816      0.00000
    130      -2.5283      0.00000
    131      -2.4115      0.00000
    132      -2.2125      0.00000
    133      -2.1680      0.00000
    134      -2.0684      0.00000
    135      -1.9606      0.00000
    136      -1.8294      0.00000
    137      -1.7038      0.00000
    138      -1.6215      0.00000
    139      -1.5131      0.00000
    140      -1.3847      0.00000
    141      -1.3639      0.00000
    142      -1.2047      0.00000
    143      -1.2043      0.00000
    144      -1.0759      0.00000
    145      -1.0389      0.00000
    146      -0.8906      0.00000
    147      -0.8289      0.00000
    148      -0.7542      0.00000
    149      -0.7169      0.00000
    150      -0.5777      0.00000
    151      -0.5373      0.00000
    152      -0.4525      0.00000
    153      -0.4406      0.00000
    154      -0.2651      0.00000
    155      -0.2147      0.00000
    156      -0.1286      0.00000
    157       0.0169      0.00000
    158       0.0478      0.00000
    159       0.1443      0.00000
    160       0.1841      0.00000

 k-point     7 :      -0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4604      2.00000
      2     -25.3579      2.00000
      3     -24.8386      2.00000
      4     -24.5538      2.00000
      5     -24.2443      2.00000
      6     -23.9228      2.00000
      7     -23.6127      2.00000
      8     -23.3003      2.00000
      9     -22.9874      2.00000
     10     -22.6748      2.00000
     11     -22.3620      2.00000
     12     -22.0492      2.00000
     13     -21.7363      2.00000
     14     -21.4236      2.00000
     15     -21.1109      2.00000
     16     -20.7982      2.00000
     17     -20.4857      2.00000
     18     -20.1736      2.00000
     19     -19.8603      2.00000
     20     -19.5493      2.00000
     21     -19.2448      2.00000
     22     -18.8992      2.00000
     23     -18.7236      2.00000
     24     -18.5804      2.00000
     25     -17.1713      2.00000
     26     -17.1617      2.00000
     27     -16.4347      2.00000
     28     -16.2103      2.00000
     29     -15.8517      2.00000
     30     -15.5432      2.00000
     31     -15.2293      2.00000
     32     -14.9164      2.00000
     33     -14.6037      2.00000
     34     -14.2911      2.00000
     35     -13.9783      2.00000
     36     -13.6655      2.00000
     37     -13.3527      2.00000
     38     -13.0399      2.00000
     39     -12.7272      2.00000
     40     -12.4145      2.00000
     41     -12.1020      2.00000
     42     -11.9827      2.00000
     43     -11.9700      2.00000
     44     -11.7897      2.00000
     45     -11.6961      2.00000
     46     -11.4771      2.00000
     47     -11.4752      2.00000
     48     -11.3383      2.00000
     49     -11.2354      2.00000
     50     -11.2122      2.00000
     51     -11.1639      2.00000
     52     -11.0812      2.00000
     53     -10.8642      2.00000
     54     -10.8567      2.00000
     55     -10.7865      2.00000
     56     -10.7098      2.00000
     57     -10.5301      2.00000
     58     -10.5279      2.00000
     59     -10.4572      2.00000
     60     -10.3909      2.00000
     61     -10.2080      2.00000
     62     -10.2021      2.00000
     63     -10.1476      2.00000
     64     -10.0791      2.00000
     65      -9.9570      2.00000
     66      -9.8941      2.00000
     67      -9.8297      2.00000
     68      -9.7627      2.00000
     69      -9.5801      2.00000
     70      -9.5173      2.00000
     71      -9.4502      2.00000
     72      -9.2674      2.00000
     73      -9.2050      2.00000
     74      -9.1376      2.00000
     75      -8.9548      2.00000
     76      -8.8923      2.00000
     77      -8.8248      2.00000
     78      -8.6420      2.00000
     79      -8.5796      2.00000
     80      -8.5121      2.00000
     81      -8.3292      2.00000
     82      -8.2668      2.00000
     83      -8.1993      2.00000
     84      -8.0164      2.00000
     85      -7.9540      2.00000
     86      -7.8865      2.00000
     87      -7.7037      2.00000
     88      -7.6412      2.00000
     89      -7.5738      2.00000
     90      -7.3910      2.00000
     91      -7.3284      2.00000
     92      -7.2612      2.00000
     93      -7.0784      2.00000
     94      -7.0157      2.00000
     95      -6.9485      2.00000
     96      -6.7656      2.00000
     97      -6.7031      2.00000
     98      -6.6357      2.00000
     99      -6.4536      2.00000
    100      -6.3906      2.00000
    101      -6.3225      2.00000
    102      -6.1393      2.00000
    103      -6.0782      2.00000
    104      -6.0050      2.00000
    105      -5.8225      2.00000
    106      -5.7652      2.00000
    107      -5.6758      2.00000
    108      -5.5076      2.00000
    109      -5.4532      2.00000
    110      -5.3486      2.00000
    111      -5.1610      2.00000
    112      -5.1319      2.00000
    113      -4.9588      2.00000
    114      -4.8167      2.00000
    115      -4.6947      2.00000
    116      -4.5914      2.00000
    117      -4.5166      2.00000
    118      -4.2857      2.00000
    119      -4.2075      2.00000
    120      -4.1848      2.00000
    121      -4.1353      0.14997
    122      -3.7463      0.00000
    123      -3.5450      0.00000
    124      -3.4192      0.00000
    125      -2.9249      0.00000
    126      -2.8305      0.00000
    127      -2.6103      0.00000
    128      -2.5572      0.00000
    129      -2.5023      0.00000
    130      -2.4284      0.00000
    131      -2.4144      0.00000
    132      -2.2172      0.00000
    133      -2.1464      0.00000
    134      -2.0593      0.00000
    135      -1.8910      0.00000
    136      -1.8512      0.00000
    137      -1.8234      0.00000
    138      -1.7743      0.00000
    139      -1.6983      0.00000
    140      -1.6688      0.00000
    141      -1.5361      0.00000
    142      -1.5042      0.00000
    143      -1.3921      0.00000
    144      -1.2229      0.00000
    145      -1.2085      0.00000
    146      -1.1859      0.00000
    147      -1.0657      0.00000
    148      -0.9152      0.00000
    149      -0.8889      0.00000
    150      -0.8737      0.00000
    151      -0.7024      0.00000
    152      -0.5832      0.00000
    153      -0.5621      0.00000
    154      -0.5292      0.00000
    155      -0.2861      0.00000
    156      -0.2699      0.00000
    157      -0.2489      0.00000
    158      -0.0855      0.00000
    159       0.0427      0.00000
    160       0.0641      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4678      2.00000
      2     -25.3523      2.00000
      3     -24.8398      2.00000
      4     -24.5537      2.00000
      5     -24.2443      2.00000
      6     -23.9229      2.00000
      7     -23.6128      2.00000
      8     -23.3004      2.00000
      9     -22.9874      2.00000
     10     -22.6749      2.00000
     11     -22.3621      2.00000
     12     -22.0493      2.00000
     13     -21.7364      2.00000
     14     -21.4236      2.00000
     15     -21.1109      2.00000
     16     -20.7983      2.00000
     17     -20.4858      2.00000
     18     -20.1737      2.00000
     19     -19.8604      2.00000
     20     -19.5494      2.00000
     21     -19.2447      2.00000
     22     -18.9008      2.00000
     23     -18.7230      2.00000
     24     -18.5772      2.00000
     25     -17.1628      2.00000
     26     -17.1543      2.00000
     27     -16.4318      2.00000
     28     -16.2071      2.00000
     29     -15.8524      2.00000
     30     -15.5420      2.00000
     31     -15.2286      2.00000
     32     -14.9158      2.00000
     33     -14.6030      2.00000
     34     -14.2905      2.00000
     35     -13.9777      2.00000
     36     -13.6649      2.00000
     37     -13.3521      2.00000
     38     -13.0393      2.00000
     39     -12.7266      2.00000
     40     -12.4139      2.00000
     41     -12.1013      2.00000
     42     -12.0368      2.00000
     43     -11.9235      2.00000
     44     -11.7891      2.00000
     45     -11.6426      2.00000
     46     -11.4764      2.00000
     47     -11.4291      2.00000
     48     -11.3508      2.00000
     49     -11.2797      2.00000
     50     -11.2007      2.00000
     51     -11.1635      2.00000
     52     -11.0962      2.00000
     53     -10.8564      2.00000
     54     -10.8509      2.00000
     55     -10.7949      2.00000
     56     -10.6978      2.00000
     57     -10.5263      2.00000
     58     -10.5120      2.00000
     59     -10.4762      2.00000
     60     -10.3901      2.00000
     61     -10.2104      2.00000
     62     -10.1998      2.00000
     63     -10.1657      2.00000
     64     -10.0747      2.00000
     65      -9.9647      2.00000
     66      -9.8827      2.00000
     67      -9.8464      2.00000
     68      -9.7586      2.00000
     69      -9.5693      2.00000
     70      -9.5346      2.00000
     71      -9.4463      2.00000
     72      -9.2570      2.00000
     73      -9.2223      2.00000
     74      -9.1336      2.00000
     75      -8.9441      2.00000
     76      -8.9095      2.00000
     77      -8.8208      2.00000
     78      -8.6314      2.00000
     79      -8.5968      2.00000
     80      -8.5081      2.00000
     81      -8.3186      2.00000
     82      -8.2840      2.00000
     83      -8.1953      2.00000
     84      -8.0058      2.00000
     85      -7.9712      2.00000
     86      -7.8825      2.00000
     87      -7.6931      2.00000
     88      -7.6584      2.00000
     89      -7.5698      2.00000
     90      -7.3804      2.00000
     91      -7.3457      2.00000
     92      -7.2571      2.00000
     93      -7.0678      2.00000
     94      -7.0330      2.00000
     95      -6.9445      2.00000
     96      -6.7550      2.00000
     97      -6.7203      2.00000
     98      -6.6314      2.00000
     99      -6.4428      2.00000
    100      -6.4077      2.00000
    101      -6.3179      2.00000
    102      -6.1289      2.00000
    103      -6.0947      2.00000
    104      -6.0003      2.00000
    105      -5.8127      2.00000
    106      -5.7801      2.00000
    107      -5.6707      2.00000
    108      -5.4998      2.00000
    109      -5.4672      2.00000
    110      -5.3445      2.00000
    111      -5.1559      2.00000
    112      -5.1472      2.00000
    113      -4.9534      2.00000
    114      -4.8196      2.00000
    115      -4.7089      2.00000
    116      -4.5917      2.00000
    117      -4.5354      2.00000
    118      -4.2927      2.00000
    119      -4.2293      2.00000
    120      -4.1859      2.00000
    121      -4.1509      0.29427
    122      -3.7695      0.00000
    123      -3.5986      0.00000
    124      -3.5319      0.00000
    125      -3.4504      0.00000
    126      -3.1163      0.00000
    127      -2.8782      0.00000
    128      -2.8035      0.00000
    129      -2.7159      0.00000
    130      -2.5748      0.00000
    131      -2.5041      0.00000
    132      -2.2437      0.00000
    133      -2.2124      0.00000
    134      -2.1279      0.00000
    135      -1.8873      0.00000
    136      -1.8563      0.00000
    137      -1.7686      0.00000
    138      -1.5942      0.00000
    139      -1.5716      0.00000
    140      -1.5510      0.00000
    141      -1.5075      0.00000
    142      -1.2366      0.00000
    143      -1.1980      0.00000
    144      -1.1435      0.00000
    145      -1.0226      0.00000
    146      -0.9432      0.00000
    147      -0.9213      0.00000
    148      -0.8776      0.00000
    149      -0.7803      0.00000
    150      -0.6070      0.00000
    151      -0.5653      0.00000
    152      -0.5585      0.00000
    153      -0.3933      0.00000
    154      -0.2940      0.00000
    155      -0.2512      0.00000
    156      -0.2368      0.00000
    157      -0.0547      0.00000
    158       0.0192      0.00000
    159       0.0616      0.00000
    160       0.0980      0.00000

 k-point     9 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4654      2.00000
      2     -25.3551      2.00000
      3     -24.8395      2.00000
      4     -24.5541      2.00000
      5     -24.2445      2.00000
      6     -23.9231      2.00000
      7     -23.6130      2.00000
      8     -23.3006      2.00000
      9     -22.9877      2.00000
     10     -22.6751      2.00000
     11     -22.3623      2.00000
     12     -22.0495      2.00000
     13     -21.7366      2.00000
     14     -21.4239      2.00000
     15     -21.1111      2.00000
     16     -20.7985      2.00000
     17     -20.4860      2.00000
     18     -20.1739      2.00000
     19     -19.8606      2.00000
     20     -19.5496      2.00000
     21     -19.2450      2.00000
     22     -18.9005      2.00000
     23     -18.7234      2.00000
     24     -18.5779      2.00000
     25     -17.1586      2.00000
     26     -17.1505      2.00000
     27     -16.4281      2.00000
     28     -16.2041      2.00000
     29     -15.8519      2.00000
     30     -15.5407      2.00000
     31     -15.2279      2.00000
     32     -14.9150      2.00000
     33     -14.6022      2.00000
     34     -14.2897      2.00000
     35     -13.9769      2.00000
     36     -13.6641      2.00000
     37     -13.3513      2.00000
     38     -13.0385      2.00000
     39     -12.7258      2.00000
     40     -12.4131      2.00000
     41     -12.1005      2.00000
     42     -12.0493      2.00000
     43     -11.9696      2.00000
     44     -11.7883      2.00000
     45     -11.6185      2.00000
     46     -11.4755      2.00000
     47     -11.4471      2.00000
     48     -11.3242      2.00000
     49     -11.2717      2.00000
     50     -11.2291      2.00000
     51     -11.1628      2.00000
     52     -11.0713      2.00000
     53     -10.8702      2.00000
     54     -10.8555      2.00000
     55     -10.7787      2.00000
     56     -10.6939      2.00000
     57     -10.5353      2.00000
     58     -10.5244      2.00000
     59     -10.4556      2.00000
     60     -10.3821      2.00000
     61     -10.2182      2.00000
     62     -10.2142      2.00000
     63     -10.1470      2.00000
     64     -10.0700      2.00000
     65      -9.9711      2.00000
     66      -9.8985      2.00000
     67      -9.8289      2.00000
     68      -9.7539      2.00000
     69      -9.5856      2.00000
     70      -9.5167      2.00000
     71      -9.4418      2.00000
     72      -9.2728      2.00000
     73      -9.2045      2.00000
     74      -9.1292      2.00000
     75      -8.9600      2.00000
     76      -8.8917      2.00000
     77      -8.8163      2.00000
     78      -8.6473      2.00000
     79      -8.5790      2.00000
     80      -8.5036      2.00000
     81      -8.3346      2.00000
     82      -8.2662      2.00000
     83      -8.1908      2.00000
     84      -8.0218      2.00000
     85      -7.9534      2.00000
     86      -7.8781      2.00000
     87      -7.7090      2.00000
     88      -7.6406      2.00000
     89      -7.5654      2.00000
     90      -7.3963      2.00000
     91      -7.3279      2.00000
     92      -7.2527      2.00000
     93      -7.0836      2.00000
     94      -7.0152      2.00000
     95      -6.9402      2.00000
     96      -6.7709      2.00000
     97      -6.7025      2.00000
     98      -6.6273      2.00000
     99      -6.4584      2.00000
    100      -6.3900      2.00000
    101      -6.3137      2.00000
    102      -6.1441      2.00000
    103      -6.0773      2.00000
    104      -5.9962      2.00000
    105      -5.8307      2.00000
    106      -5.7634      2.00000
    107      -5.6597      2.00000
    108      -5.5110      2.00000
    109      -5.4515      2.00000
    110      -5.3313      2.00000
    111      -5.1702      2.00000
    112      -5.1375      2.00000
    113      -4.9339      2.00000
    114      -4.8140      2.00000
    115      -4.7485      2.00000
    116      -4.5576      2.00000
    117      -4.5145      2.00000
    118      -4.2942      2.00000
    119      -4.2228      2.00000
    120      -4.2156      2.00000
    121      -4.1827      1.56817
    122      -3.8295      0.00000
    123      -3.6517      0.00000
    124      -3.4400      0.00000
    125      -3.3045      0.00000
    126      -3.0924      0.00000
    127      -2.9042      0.00000
    128      -2.8164      0.00000
    129      -2.6801      0.00000
    130      -2.6014      0.00000
    131      -2.4420      0.00000
    132      -2.3387      0.00000
    133      -2.2681      0.00000
    134      -2.1587      0.00000
    135      -2.0957      0.00000
    136      -2.0214      0.00000
    137      -1.9077      0.00000
    138      -1.7726      0.00000
    139      -1.6791      0.00000
    140      -1.6185      0.00000
    141      -1.4794      0.00000
    142      -1.4418      0.00000
    143      -1.3261      0.00000
    144      -1.2874      0.00000
    145      -1.1435      0.00000
    146      -1.0248      0.00000
    147      -0.9869      0.00000
    148      -0.8271      0.00000
    149      -0.7928      0.00000
    150      -0.6731      0.00000
    151      -0.5145      0.00000
    152      -0.4201      0.00000
    153      -0.3613      0.00000
    154      -0.2150      0.00000
    155      -0.1986      0.00000
    156      -0.0483      0.00000
    157       0.1109      0.00000
    158       0.2084      0.00000
    159       0.2644      0.00000
    160       0.3461      0.00000

 k-point    10 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4678      2.00000
      2     -25.3527      2.00000
      3     -24.8401      2.00000
      4     -24.5540      2.00000
      5     -24.2445      2.00000
      6     -23.9232      2.00000
      7     -23.6130      2.00000
      8     -23.3006      2.00000
      9     -22.9877      2.00000
     10     -22.6751      2.00000
     11     -22.3623      2.00000
     12     -22.0495      2.00000
     13     -21.7367      2.00000
     14     -21.4239      2.00000
     15     -21.1112      2.00000
     16     -20.7985      2.00000
     17     -20.4860      2.00000
     18     -20.1739      2.00000
     19     -19.8606      2.00000
     20     -19.5497      2.00000
     21     -19.2449      2.00000
     22     -18.9013      2.00000
     23     -18.7232      2.00000
     24     -18.5771      2.00000
     25     -17.1638      2.00000
     26     -17.1473      2.00000
     27     -16.4216      2.00000
     28     -16.1974      2.00000
     29     -15.8428      2.00000
     30     -15.5327      2.00000
     31     -15.2195      2.00000
     32     -14.9066      2.00000
     33     -14.5939      2.00000
     34     -14.2813      2.00000
     35     -13.9685      2.00000
     36     -13.6557      2.00000
     37     -13.3429      2.00000
     38     -13.0301      2.00000
     39     -12.7174      2.00000
     40     -12.4047      2.00000
     41     -12.0922      2.00000
     42     -12.0316      2.00000
     43     -11.9283      2.00000
     44     -11.7799      2.00000
     45     -11.6991      2.00000
     46     -11.6602      2.00000
     47     -11.4672      2.00000
     48     -11.3070      2.00000
     49     -11.2427      2.00000
     50     -11.1836      2.00000
     51     -11.1543      2.00000
     52     -11.0342      2.00000
     53     -10.9004      2.00000
     54     -10.8742      2.00000
     55     -10.8471      2.00000
     56     -10.6590      2.00000
     57     -10.5610      2.00000
     58     -10.5168      2.00000
     59     -10.5024      2.00000
     60     -10.3428      2.00000
     61     -10.2363      2.00000
     62     -10.2008      2.00000
     63     -10.1867      2.00000
     64     -10.0302      2.00000
     65      -9.9574      2.00000
     66      -9.9220      2.00000
     67      -9.8730      2.00000
     68      -9.7148      2.00000
     69      -9.6079      2.00000
     70      -9.5582      2.00000
     71      -9.4023      2.00000
     72      -9.2950      2.00000
     73      -9.2459      2.00000
     74      -9.0897      2.00000
     75      -8.9824      2.00000
     76      -8.9333      2.00000
     77      -8.7769      2.00000
     78      -8.6696      2.00000
     79      -8.6205      2.00000
     80      -8.4641      2.00000
     81      -8.3569      2.00000
     82      -8.3078      2.00000
     83      -8.1514      2.00000
     84      -8.0441      2.00000
     85      -7.9950      2.00000
     86      -7.8386      2.00000
     87      -7.7313      2.00000
     88      -7.6822      2.00000
     89      -7.5259      2.00000
     90      -7.4186      2.00000
     91      -7.3695      2.00000
     92      -7.2133      2.00000
     93      -7.1059      2.00000
     94      -7.0568      2.00000
     95      -6.9008      2.00000
     96      -6.7933      2.00000
     97      -6.7442      2.00000
     98      -6.5878      2.00000
     99      -6.4808      2.00000
    100      -6.4317      2.00000
    101      -6.2743      2.00000
    102      -6.1673      2.00000
    103      -6.1180      2.00000
    104      -5.9565      2.00000
    105      -5.8546      2.00000
    106      -5.8033      2.00000
    107      -5.6210      2.00000
    108      -5.5377      2.00000
    109      -5.4873      2.00000
    110      -5.2926      2.00000
    111      -5.2102      2.00000
    112      -5.1426      2.00000
    113      -4.9209      2.00000
    114      -4.8667      2.00000
    115      -4.6893      2.00000
    116      -4.5427      2.00000
    117      -4.4902      2.00000
    118      -4.2907      2.00000
    119      -4.2063      2.00000
    120      -4.1608      1.68410
    121      -4.0592     -0.11091
    122      -3.7967      0.00000
    123      -3.6083      0.00000
    124      -3.4822      0.00000
    125      -3.3751      0.00000
    126      -3.1871      0.00000
    127      -2.8936      0.00000
    128      -2.8543      0.00000
    129      -2.7798      0.00000
    130      -2.5480      0.00000
    131      -2.4614      0.00000
    132      -2.2851      0.00000
    133      -2.1554      0.00000
    134      -2.1289      0.00000
    135      -1.9635      0.00000
    136      -1.8145      0.00000
    137      -1.7808      0.00000
    138      -1.6718      0.00000
    139      -1.4974      0.00000
    140      -1.4868      0.00000
    141      -1.4518      0.00000
    142      -1.1798      0.00000
    143      -1.1497      0.00000
    144      -1.1094      0.00000
    145      -1.1052      0.00000
    146      -0.9659      0.00000
    147      -0.8537      0.00000
    148      -0.8282      0.00000
    149      -0.7952      0.00000
    150      -0.5403      0.00000
    151      -0.5163      0.00000
    152      -0.5130      0.00000
    153      -0.3983      0.00000
    154      -0.2481      0.00000
    155      -0.2258      0.00000
    156      -0.2025      0.00000
    157      -0.1054      0.00000
    158       0.0853      0.00000
    159       0.1103      0.00000
    160       0.2158      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4648      2.00000
      2     -25.3546      2.00000
      3     -24.8397      2.00000
      4     -24.5539      2.00000
      5     -24.2445      2.00000
      6     -23.9231      2.00000
      7     -23.6130      2.00000
      8     -23.3006      2.00000
      9     -22.9877      2.00000
     10     -22.6751      2.00000
     11     -22.3623      2.00000
     12     -22.0495      2.00000
     13     -21.7366      2.00000
     14     -21.4239      2.00000
     15     -21.1111      2.00000
     16     -20.7985      2.00000
     17     -20.4860      2.00000
     18     -20.1739      2.00000
     19     -19.8606      2.00000
     20     -19.5496      2.00000
     21     -19.2449      2.00000
     22     -18.9008      2.00000
     23     -18.7235      2.00000
     24     -18.5784      2.00000
     25     -17.1719      2.00000
     26     -17.1494      2.00000
     27     -16.4202      2.00000
     28     -16.1957      2.00000
     29     -15.8368      2.00000
     30     -15.5285      2.00000
     31     -15.2145      2.00000
     32     -14.9017      2.00000
     33     -14.5890      2.00000
     34     -14.2764      2.00000
     35     -13.9636      2.00000
     36     -13.6508      2.00000
     37     -13.3380      2.00000
     38     -13.0252      2.00000
     39     -12.7125      2.00000
     40     -12.3998      2.00000
     41     -12.0872      2.00000
     42     -11.9350      2.00000
     43     -11.9076      2.00000
     44     -11.8848      2.00000
     45     -11.7750      2.00000
     46     -11.7453      2.00000
     47     -11.4624      2.00000
     48     -11.2875      2.00000
     49     -11.2241      2.00000
     50     -11.1557      2.00000
     51     -11.1491      2.00000
     52     -11.0348      2.00000
     53     -10.9657      2.00000
     54     -10.8789      2.00000
     55     -10.8421      2.00000
     56     -10.6473      2.00000
     57     -10.5885      2.00000
     58     -10.5133      2.00000
     59     -10.5106      2.00000
     60     -10.3238      2.00000
     61     -10.2617      2.00000
     62     -10.1911      2.00000
     63     -10.1872      2.00000
     64     -10.0121      2.00000
     65      -9.9490      2.00000
     66      -9.9430      2.00000
     67      -9.8809      2.00000
     68      -9.6957      2.00000
     69      -9.6347      2.00000
     70      -9.5644      2.00000
     71      -9.3833      2.00000
     72      -9.3217      2.00000
     73      -9.2522      2.00000
     74      -9.0707      2.00000
     75      -9.0092      2.00000
     76      -8.9397      2.00000
     77      -8.7579      2.00000
     78      -8.6965      2.00000
     79      -8.6268      2.00000
     80      -8.4452      2.00000
     81      -8.3837      2.00000
     82      -8.3141      2.00000
     83      -8.1324      2.00000
     84      -8.0710      2.00000
     85      -8.0013      2.00000
     86      -7.8196      2.00000
     87      -7.7582      2.00000
     88      -7.6886      2.00000
     89      -7.5069      2.00000
     90      -7.4455      2.00000
     91      -7.3758      2.00000
     92      -7.1943      2.00000
     93      -7.1328      2.00000
     94      -7.0632      2.00000
     95      -6.8816      2.00000
     96      -6.8202      2.00000
     97      -6.7505      2.00000
     98      -6.5688      2.00000
     99      -6.5077      2.00000
    100      -6.4382      2.00000
    101      -6.2557      2.00000
    102      -6.1945      2.00000
    103      -6.1240      2.00000
    104      -5.9389      2.00000
    105      -5.8799      2.00000
    106      -5.8077      2.00000
    107      -5.6129      2.00000
    108      -5.5579      2.00000
    109      -5.4901      2.00000
    110      -5.2920      2.00000
    111      -5.2281      2.00000
    112      -5.1246      2.00000
    113      -4.9438      2.00000
    114      -4.8537      2.00000
    115      -4.6259      2.00000
    116      -4.5476      2.00000
    117      -4.4968      2.00000
    118      -4.2839      2.00000
    119      -4.1884      2.00000
    120      -4.1476     -0.25270
    121      -3.8439      0.00000
    122      -3.7302      0.00000
    123      -3.5373      0.00000
    124      -3.3299      0.00000
    125      -3.2144      0.00000
    126      -3.2001      0.00000
    127      -2.8018      0.00000
    128      -2.7347      0.00000
    129      -2.6150      0.00000
    130      -2.5262      0.00000
    131      -2.3850      0.00000
    132      -2.2798      0.00000
    133      -2.1536      0.00000
    134      -2.1046      0.00000
    135      -2.0632      0.00000
    136      -2.0076      0.00000
    137      -1.8136      0.00000
    138      -1.6849      0.00000
    139      -1.5597      0.00000
    140      -1.4746      0.00000
    141      -1.4554      0.00000
    142      -1.3637      0.00000
    143      -1.1748      0.00000
    144      -1.1307      0.00000
    145      -1.0459      0.00000
    146      -0.8587      0.00000
    147      -0.8289      0.00000
    148      -0.7319      0.00000
    149      -0.5538      0.00000
    150      -0.5311      0.00000
    151      -0.4186      0.00000
    152      -0.2185      0.00000
    153      -0.1969      0.00000
    154      -0.1470      0.00000
    155      -0.1059      0.00000
    156      -0.0138      0.00000
    157       0.0411      0.00000
    158       0.0946      0.00000
    159       0.1249      0.00000
    160       0.2071      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4605      2.00000
      2     -25.3581      2.00000
      3     -24.8389      2.00000
      4     -24.5540      2.00000
      5     -24.2446      2.00000
      6     -23.9230      2.00000
      7     -23.6130      2.00000
      8     -23.3006      2.00000
      9     -22.9876      2.00000
     10     -22.6750      2.00000
     11     -22.3623      2.00000
     12     -22.0494      2.00000
     13     -21.7366      2.00000
     14     -21.4238      2.00000
     15     -21.1111      2.00000
     16     -20.7984      2.00000
     17     -20.4860      2.00000
     18     -20.1739      2.00000
     19     -19.8605      2.00000
     20     -19.5496      2.00000
     21     -19.2450      2.00000
     22     -18.8997      2.00000
     23     -18.7236      2.00000
     24     -18.5804      2.00000
     25     -17.1718      2.00000
     26     -17.1539      2.00000
     27     -16.4255      2.00000
     28     -16.2014      2.00000
     29     -15.8424      2.00000
     30     -15.5341      2.00000
     31     -15.2200      2.00000
     32     -14.9072      2.00000
     33     -14.5944      2.00000
     34     -14.2819      2.00000
     35     -13.9691      2.00000
     36     -13.6563      2.00000
     37     -13.3435      2.00000
     38     -13.0307      2.00000
     39     -12.7180      2.00000
     40     -12.4053      2.00000
     41     -12.0927      2.00000
     42     -11.9958      2.00000
     43     -11.9218      2.00000
     44     -11.7805      2.00000
     45     -11.7703      2.00000
     46     -11.7072      2.00000
     47     -11.4678      2.00000
     48     -11.2958      2.00000
     49     -11.2125      2.00000
     50     -11.1591      2.00000
     51     -11.1546      2.00000
     52     -11.0545      2.00000
     53     -10.9225      2.00000
     54     -10.8669      2.00000
     55     -10.8476      2.00000
     56     -10.6677      2.00000
     57     -10.5644      2.00000
     58     -10.5190      2.00000
     59     -10.4908      2.00000
     60     -10.3454      2.00000
     61     -10.2374      2.00000
     62     -10.1924      2.00000
     63     -10.1762      2.00000
     64     -10.0344      2.00000
     65      -9.9481      2.00000
     66      -9.9274      2.00000
     67      -9.8645      2.00000
     68      -9.7183      2.00000
     69      -9.6110      2.00000
     70      -9.5492      2.00000
     71      -9.4056      2.00000
     72      -9.2987      2.00000
     73      -9.2370      2.00000
     74      -9.0931      2.00000
     75      -8.9862      2.00000
     76      -8.9244      2.00000
     77      -8.7803      2.00000
     78      -8.6733      2.00000
     79      -8.6116      2.00000
     80      -8.4675      2.00000
     81      -8.3606      2.00000
     82      -8.2989      2.00000
     83      -8.1548      2.00000
     84      -8.0478      2.00000
     85      -7.9861      2.00000
     86      -7.8420      2.00000
     87      -7.7351      2.00000
     88      -7.6733      2.00000
     89      -7.5293      2.00000
     90      -7.4224      2.00000
     91      -7.3606      2.00000
     92      -7.2166      2.00000
     93      -7.1097      2.00000
     94      -7.0479      2.00000
     95      -6.9040      2.00000
     96      -6.7970      2.00000
     97      -6.7353      2.00000
     98      -6.5911      2.00000
     99      -6.4847      2.00000
    100      -6.4229      2.00000
    101      -6.2778      2.00000
    102      -6.1711      2.00000
    103      -6.1095      2.00000
    104      -5.9604      2.00000
    105      -5.8556      2.00000
    106      -5.7943      2.00000
    107      -5.6316      2.00000
    108      -5.5397      2.00000
    109      -5.4795      2.00000
    110      -5.3043      2.00000
    111      -5.2056      2.00000
    112      -5.1261      2.00000
    113      -4.9316      2.00000
    114      -4.8508      2.00000
    115      -4.6671      2.00000
    116      -4.5579      2.00000
    117      -4.4760      2.00000
    118      -4.2847      2.00000
    119      -4.1880      2.00000
    120      -4.1602      1.39763
    121      -3.9254      0.00000
    122      -3.7616      0.00000
    123      -3.4989      0.00000
    124      -3.4207      0.00000
    125      -2.9897      0.00000
    126      -2.8616      0.00000
    127      -2.6428      0.00000
    128      -2.6085      0.00000
    129      -2.5267      0.00000
    130      -2.4605      0.00000
    131      -2.4526      0.00000
    132      -2.2820      0.00000
    133      -2.1728      0.00000
    134      -2.0922      0.00000
    135      -1.9906      0.00000
    136      -1.8423      0.00000
    137      -1.8189      0.00000
    138      -1.7540      0.00000
    139      -1.6070      0.00000
    140      -1.5701      0.00000
    141      -1.5088      0.00000
    142      -1.4435      0.00000
    143      -1.4218      0.00000
    144      -1.2047      0.00000
    145      -1.1584      0.00000
    146      -1.1125      0.00000
    147      -1.0388      0.00000
    148      -0.8937      0.00000
    149      -0.8626      0.00000
    150      -0.7984      0.00000
    151      -0.7816      0.00000
    152      -0.5507      0.00000
    153      -0.4846      0.00000
    154      -0.3925      0.00000
    155      -0.2983      0.00000
    156      -0.2368      0.00000
    157      -0.1717      0.00000
    158      -0.0788      0.00000
    159       0.0759      0.00000
    160       0.1413      0.00000

 k-point    13 :      -0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4609      2.00000
      2     -25.3584      2.00000
      3     -24.8388      2.00000
      4     -24.5541      2.00000
      5     -24.2445      2.00000
      6     -23.9230      2.00000
      7     -23.6130      2.00000
      8     -23.3006      2.00000
      9     -22.9876      2.00000
     10     -22.6750      2.00000
     11     -22.3623      2.00000
     12     -22.0494      2.00000
     13     -21.7366      2.00000
     14     -21.4238      2.00000
     15     -21.1111      2.00000
     16     -20.7984      2.00000
     17     -20.4860      2.00000
     18     -20.1739      2.00000
     19     -19.8605      2.00000
     20     -19.5496      2.00000
     21     -19.2451      2.00000
     22     -18.8996      2.00000
     23     -18.7235      2.00000
     24     -18.5801      2.00000
     25     -17.1634      2.00000
     26     -17.1547      2.00000
     27     -16.4304      2.00000
     28     -16.2065      2.00000
     29     -15.8516      2.00000
     30     -15.5416      2.00000
     31     -15.2282      2.00000
     32     -14.9154      2.00000
     33     -14.6026      2.00000
     34     -14.2901      2.00000
     35     -13.9773      2.00000
     36     -13.6645      2.00000
     37     -13.3517      2.00000
     38     -13.0389      2.00000
     39     -12.7262      2.00000
     40     -12.4135      2.00000
     41     -12.1009      2.00000
     42     -12.0061      2.00000
     43     -11.9916      2.00000
     44     -11.7887      2.00000
     45     -11.6816      2.00000
     46     -11.4760      2.00000
     47     -11.4708      2.00000
     48     -11.3141      2.00000
     49     -11.2541      2.00000
     50     -11.2012      2.00000
     51     -11.1630      2.00000
     52     -11.0751      2.00000
     53     -10.8822      2.00000
     54     -10.8560      2.00000
     55     -10.7858      2.00000
     56     -10.6919      2.00000
     57     -10.5390      2.00000
     58     -10.5259      2.00000
     59     -10.4570      2.00000
     60     -10.3735      2.00000
     61     -10.2210      2.00000
     62     -10.2091      2.00000
     63     -10.1485      2.00000
     64     -10.0614      2.00000
     65      -9.9654      2.00000
     66      -9.9061      2.00000
     67      -9.8305      2.00000
     68      -9.7453      2.00000
     69      -9.5915      2.00000
     70      -9.5182      2.00000
     71      -9.4327      2.00000
     72      -9.2791      2.00000
     73      -9.2060      2.00000
     74      -9.1202      2.00000
     75      -8.9663      2.00000
     76      -8.8932      2.00000
     77      -8.8073      2.00000
     78      -8.6535      2.00000
     79      -8.5805      2.00000
     80      -8.4946      2.00000
     81      -8.3408      2.00000
     82      -8.2678      2.00000
     83      -8.1818      2.00000
     84      -8.0280      2.00000
     85      -7.9550      2.00000
     86      -7.8691      2.00000
     87      -7.7152      2.00000
     88      -7.6421      2.00000
     89      -7.5564      2.00000
     90      -7.4025      2.00000
     91      -7.3294      2.00000
     92      -7.2437      2.00000
     93      -7.0899      2.00000
     94      -7.0167      2.00000
     95      -6.9311      2.00000
     96      -6.7772      2.00000
     97      -6.7040      2.00000
     98      -6.6182      2.00000
     99      -6.4649      2.00000
    100      -6.3915      2.00000
    101      -6.3047      2.00000
    102      -6.1505      2.00000
    103      -6.0791      2.00000
    104      -5.9872      2.00000
    105      -5.8350      2.00000
    106      -5.7657      2.00000
    107      -5.6543      2.00000
    108      -5.5182      2.00000
    109      -5.4539      2.00000
    110      -5.3244      2.00000
    111      -5.1670      2.00000
    112      -5.1416      2.00000
    113      -4.9321      2.00000
    114      -4.8109      2.00000
    115      -4.7311      2.00000
    116      -4.5590      2.00000
    117      -4.5166      2.00000
    118      -4.2904      2.00000
    119      -4.2095      2.00000
    120      -4.1769      2.00000
    121      -4.1470      0.26682
    122      -3.7904      0.00000
    123      -3.6142      0.00000
    124      -3.4644      0.00000
    125      -2.9632      0.00000
    126      -2.9062      0.00000
    127      -2.7206      0.00000
    128      -2.6950      0.00000
    129      -2.6669      0.00000
    130      -2.5365      0.00000
    131      -2.4599      0.00000
    132      -2.2611      0.00000
    133      -2.2025      0.00000
    134      -2.1413      0.00000
    135      -2.0531      0.00000
    136      -1.9908      0.00000
    137      -1.8789      0.00000
    138      -1.8214      0.00000
    139      -1.6108      0.00000
    140      -1.5727      0.00000
    141      -1.5688      0.00000
    142      -1.4930      0.00000
    143      -1.3232      0.00000
    144      -1.2582      0.00000
    145      -1.2480      0.00000
    146      -1.1844      0.00000
    147      -1.0529      0.00000
    148      -0.9379      0.00000
    149      -0.8683      0.00000
    150      -0.7150      0.00000
    151      -0.6280      0.00000
    152      -0.6173      0.00000
    153      -0.5553      0.00000
    154      -0.4684      0.00000
    155      -0.3118      0.00000
    156      -0.2507      0.00000
    157      -0.2390      0.00000
    158       0.0007      0.00000
    159       0.0565      0.00000
    160       0.0713      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
 10.509  13.982   0.001  -0.001   0.002  -0.005   0.007  -0.010
 13.982  18.602   0.001  -0.002   0.003  -0.007   0.009  -0.014
  0.001   0.001  -4.589   0.007  -0.009   8.973  -0.011   0.013
 -0.001  -0.002   0.007  -4.596   0.014  -0.011   8.984  -0.022
  0.002   0.003  -0.009   0.014  -4.602   0.013  -0.022   8.993
 -0.005  -0.007   8.973  -0.011   0.013 -19.698   0.016  -0.020
  0.007   0.009  -0.011   8.984  -0.022   0.016 -19.715   0.033
 -0.010  -0.014   0.013  -0.022   8.993  -0.020   0.033 -19.728
 total augmentation occupancy for first ion, spin component:           1
  8.565  -3.840   0.434  -0.682   0.873   0.081  -0.128   0.162
 -3.840   1.842  -0.270   0.420  -0.542  -0.049   0.078  -0.098
  0.434  -0.270   1.344  -0.235   0.294   0.095  -0.037   0.045
 -0.682   0.420  -0.235   1.586  -0.474  -0.037   0.133  -0.074
  0.873  -0.542   0.294  -0.474   1.794   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      8.3469: real time      8.4027
    FORLOC:  cpu time      0.6460: real time      0.6489
    FORNL :  cpu time     27.3630: real time     27.6352
    STRESS:  cpu time    137.5866: real time    138.8221
    FORCOR:  cpu time      2.0373: real time      2.0496
    FORHAR:  cpu time      1.0693: real time      1.0743
    MIXING:  cpu time      0.2546: real time      0.2558
    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      0.5991: real time      0.6019

  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
  Hartree326265.63726325540.11021************   546.78767  -390.95340  -908.91254
  E(xc)    -920.92759  -934.63466  -927.39440     9.23061    -7.22797   -15.04440
  Local  ************************647325.04689 -2233.48028  1670.28888  3680.60183
  n-local  -401.86285  -349.71013  -378.01581   -34.10886    27.13753    54.67916
  augment    13.34692    13.71444    13.49559    -0.23532     0.25667     0.51272
  Kinetic  3817.56809  4103.64952  3950.79931  -188.33410   153.51658   311.70403
  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       3.62749     1.68573     2.19799     1.41977    -0.85213    -1.97280
  in kB       2.48314     1.15394     1.50460     0.97188    -0.58331    -1.35045
  external pressure =        1.71 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 0.526E+02 -.146E+04   -.107E+03 -.544E+02 0.146E+04   0.343E+01 0.173E+01 -.245E+01   -.448E-01 -.277E-01 0.544E+00
   0.973E+02 0.481E+02 -.950E+03   -.102E+03 -.503E+02 0.953E+03   0.465E+01 0.230E+01 -.367E+01   0.163E-02 0.213E-02 0.952E+00
   0.946E+02 0.433E+02 -.135E+04   -.992E+02 -.456E+02 0.135E+04   0.467E+01 0.232E+01 -.349E+01   -.138E-02 -.430E-03 0.800E+00
   0.973E+02 0.482E+02 0.867E+02   -.102E+03 -.504E+02 -.835E+02   0.465E+01 0.230E+01 -.367E+01   -.200E-03 -.939E-04 0.947E+00
   0.973E+02 0.482E+02 0.216E+03   -.102E+03 -.504E+02 -.213E+03   0.465E+01 0.230E+01 -.367E+01   -.122E-03 -.266E-04 0.948E+00
   0.973E+02 0.482E+02 0.605E+03   -.102E+03 -.504E+02 -.602E+03   0.465E+01 0.230E+01 -.367E+01   -.194E-03 -.140E-03 0.950E+00
   0.973E+02 0.482E+02 -.302E+03   -.102E+03 -.504E+02 0.305E+03   0.465E+01 0.230E+01 -.367E+01   -.262E-03 -.144E-03 0.947E+00
   0.973E+02 0.482E+02 0.475E+03   -.102E+03 -.504E+02 -.472E+03   0.465E+01 0.230E+01 -.367E+01   -.247E-03 -.101E-03 0.949E+00
   0.974E+02 0.481E+02 0.864E+03   -.102E+03 -.503E+02 -.861E+03   0.465E+01 0.230E+01 -.367E+01   -.246E-02 0.101E-02 0.954E+00
   0.973E+02 0.482E+02 -.172E+03   -.102E+03 -.504E+02 0.176E+03   0.465E+01 0.230E+01 -.367E+01   -.294E-03 -.165E-03 0.947E+00
   0.973E+02 0.482E+02 0.346E+03   -.102E+03 -.504E+02 -.343E+03   0.465E+01 0.230E+01 -.367E+01   -.901E-04 -.913E-04 0.948E+00
   0.973E+02 0.482E+02 0.734E+03   -.102E+03 -.504E+02 -.731E+03   0.465E+01 0.230E+01 -.367E+01   -.880E-05 -.301E-03 0.950E+00
   0.973E+02 0.482E+02 -.561E+03   -.102E+03 -.504E+02 0.564E+03   0.465E+01 0.230E+01 -.367E+01   -.233E-03 -.623E-04 0.948E+00
   0.974E+02 0.489E+02 -.121E+04   -.102E+03 -.511E+02 0.121E+04   0.458E+01 0.225E+01 -.361E+01   0.109E-01 0.799E-02 0.923E+00
   0.975E+02 0.452E+02 0.125E+04   -.102E+03 -.475E+02 -.124E+04   0.447E+01 0.225E+01 -.342E+01   -.239E+00 -.104E+00 0.739E+00
   0.973E+02 0.482E+02 -.820E+03   -.102E+03 -.504E+02 0.823E+03   0.465E+01 0.230E+01 -.367E+01   -.996E-04 -.172E-03 0.949E+00
   0.973E+02 0.482E+02 -.431E+03   -.102E+03 -.504E+02 0.435E+03   0.465E+01 0.230E+01 -.367E+01   -.257E-03 -.993E-04 0.947E+00
   0.973E+02 0.482E+02 -.690E+03   -.102E+03 -.504E+02 0.694E+03   0.465E+01 0.230E+01 -.367E+01   -.271E-03 -.217E-03 0.949E+00
   0.103E+03 0.523E+02 0.134E+04   -.107E+03 -.545E+02 -.134E+04   0.447E+01 0.216E+01 -.354E+01   -.459E+00 -.234E+00 0.440E+00
   0.967E+02 0.499E+02 0.113E+04   -.101E+03 -.521E+02 -.112E+04   0.467E+01 0.232E+01 -.363E+01   0.851E-02 -.492E-02 0.836E+00
   0.973E+02 0.482E+02 -.428E+02   -.102E+03 -.504E+02 0.460E+02   0.465E+01 0.230E+01 -.367E+01   -.282E-03 -.156E-03 0.947E+00
   0.974E+02 0.480E+02 0.993E+03   -.102E+03 -.502E+02 -.989E+03   0.466E+01 0.230E+01 -.368E+01   -.723E-02 -.603E-02 0.944E+00
   0.974E+02 0.483E+02 -.108E+04   -.102E+03 -.504E+02 0.108E+04   0.466E+01 0.231E+01 -.366E+01   -.499E-02 -.414E-02 0.940E+00
   0.106E+03 0.517E+02 -.153E+04   -.110E+03 -.536E+02 0.153E+04   0.242E+01 0.122E+01 -.180E+01   0.986E-01 0.309E-01 0.138E+00
   0.238E+02 0.118E+02 -.917E+02   -.280E+02 -.139E+02 0.950E+02   0.438E+01 0.217E+01 -.350E+01   0.124E-03 0.566E-04 0.237E+00
   0.238E+02 0.118E+02 -.189E+03   -.280E+02 -.139E+02 0.192E+03   0.438E+01 0.217E+01 -.350E+01   -.355E-04 -.104E-04 0.237E+00
   0.238E+02 0.118E+02 -.157E+03   -.280E+02 -.139E+02 0.160E+03   0.438E+01 0.217E+01 -.350E+01   0.996E-04 0.914E-04 0.237E+00
   0.238E+02 0.118E+02 -.270E+02   -.280E+02 -.139E+02 0.302E+02   0.438E+01 0.217E+01 -.350E+01   0.134E-03 0.614E-04 0.236E+00
   0.238E+02 0.118E+02 -.124E+03   -.280E+02 -.139E+02 0.127E+03   0.438E+01 0.217E+01 -.350E+01   0.102E-03 0.366E-04 0.237E+00
   0.238E+02 0.118E+02 -.594E+02   -.280E+02 -.139E+02 0.626E+02   0.438E+01 0.217E+01 -.350E+01   0.126E-03 0.563E-04 0.237E+00
   0.239E+02 0.118E+02 -.286E+03   -.281E+02 -.139E+02 0.289E+03   0.438E+01 0.217E+01 -.350E+01   -.365E-02 -.222E-02 0.234E+00
   0.238E+02 0.118E+02 0.540E+01   -.280E+02 -.139E+02 -.216E+01   0.438E+01 0.217E+01 -.350E+01   0.111E-03 0.430E-04 0.237E+00
   0.238E+02 0.118E+02 0.135E+03   -.280E+02 -.139E+02 -.132E+03   0.438E+01 0.217E+01 -.350E+01   0.928E-04 0.403E-04 0.237E+00
   0.238E+02 0.118E+02 0.378E+02   -.280E+02 -.139E+02 -.345E+02   0.438E+01 0.217E+01 -.350E+01   0.109E-03 0.540E-04 0.237E+00
   0.338E+02 0.165E+02 -.383E+03   -.377E+02 -.185E+02 0.386E+03   0.434E+01 0.215E+01 -.342E+01   -.292E-02 -.133E-02 0.871E-01
   0.240E+02 0.112E+02 0.296E+03   -.282E+02 -.133E+02 -.293E+03   0.439E+01 0.217E+01 -.350E+01   -.307E-01 -.104E-01 0.216E+00
   0.238E+02 0.118E+02 -.221E+03   -.280E+02 -.139E+02 0.225E+03   0.438E+01 0.217E+01 -.350E+01   0.145E-03 -.547E-04 0.237E+00
   0.237E+02 0.117E+02 -.254E+03   -.280E+02 -.138E+02 0.257E+03   0.438E+01 0.217E+01 -.351E+01   0.783E-03 0.863E-03 0.237E+00
   0.214E+02 0.946E+01 -.351E+03   -.256E+02 -.116E+02 0.355E+03   0.437E+01 0.217E+01 -.349E+01   -.158E-01 -.736E-02 0.183E+00
   0.238E+02 0.118E+02 0.103E+03   -.280E+02 -.139E+02 -.993E+02   0.438E+01 0.217E+01 -.350E+01   0.119E-03 0.502E-04 0.237E+00
   0.238E+02 0.117E+02 0.200E+03   -.280E+02 -.138E+02 -.196E+03   0.438E+01 0.217E+01 -.351E+01   -.143E-03 0.189E-03 0.238E+00
   0.346E+02 0.167E+02 -.392E+03   -.384E+02 -.186E+02 0.395E+03   0.429E+01 0.212E+01 -.341E+01   0.565E-01 0.261E-01 -.314E-01
   0.238E+02 0.118E+02 0.702E+02   -.280E+02 -.139E+02 -.669E+02   0.438E+01 0.217E+01 -.350E+01   0.135E-03 0.677E-04 0.237E+00
   0.238E+02 0.118E+02 0.167E+03   -.280E+02 -.139E+02 -.164E+03   0.438E+01 0.217E+01 -.350E+01   0.134E-03 0.797E-04 0.237E+00
   0.235E+02 0.118E+02 0.265E+03   -.277E+02 -.139E+02 -.262E+03   0.438E+01 0.217E+01 -.351E+01   0.318E-02 0.180E-02 0.231E+00
   0.238E+02 0.118E+02 0.232E+03   -.280E+02 -.139E+02 -.229E+03   0.438E+01 0.217E+01 -.351E+01   -.797E-03 -.117E-02 0.236E+00
   0.268E+02 0.141E+02 0.326E+03   -.310E+02 -.162E+02 -.322E+03   0.440E+01 0.217E+01 -.352E+01   -.992E-01 -.522E-01 0.152E+00
   0.238E+02 0.122E+02 -.318E+03   -.280E+02 -.143E+02 0.321E+03   0.438E+01 0.217E+01 -.350E+01   0.446E-02 0.269E-02 0.221E+00
   -.101E+03 -.521E+02 -.141E+04   0.128E+03 0.658E+02 0.139E+04   -.271E+02 -.134E+02 0.225E+02   -.799E-02 -.799E-02 0.110E+01
   -.102E+03 -.506E+02 -.918E+03   0.130E+03 0.643E+02 0.895E+03   -.273E+02 -.135E+02 0.225E+02   -.118E-03 0.593E-03 0.119E+01
   -.102E+03 -.504E+02 -.108E+04   0.130E+03 0.641E+02 0.106E+04   -.273E+02 -.135E+02 0.225E+02   -.767E-03 -.231E-02 0.118E+01
   -.102E+03 -.504E+02 -.124E+04   0.130E+03 0.641E+02 0.122E+04   -.273E+02 -.135E+02 0.225E+02   0.420E-02 0.399E-02 0.118E+01
   -.102E+03 -.505E+02 -.756E+03   0.130E+03 0.642E+02 0.733E+03   -.273E+02 -.135E+02 0.225E+02   0.365E-04 0.602E-04 0.119E+01
   -.102E+03 -.505E+02 0.215E+03   0.130E+03 0.642E+02 -.238E+03   -.273E+02 -.135E+02 0.225E+02   -.186E-03 -.111E-03 0.118E+01
   -.102E+03 -.505E+02 -.432E+03   0.130E+03 0.642E+02 0.409E+03   -.273E+02 -.135E+02 0.225E+02   -.640E-04 -.342E-04 0.118E+01
   -.117E+03 -.573E+02 0.190E+04   0.148E+03 0.723E+02 -.193E+04   -.300E+02 -.147E+02 0.249E+02   0.500E+00 0.202E+00 -.613E+00
   -.113E+03 -.577E+02 0.182E+04   0.144E+03 0.726E+02 -.185E+04   -.292E+02 -.145E+02 0.241E+02   -.120E-01 0.289E-01 0.380E+00
   -.978E+02 -.438E+02 0.168E+04   0.125E+03 0.575E+02 -.170E+04   -.272E+02 -.134E+02 0.227E+02   -.627E-02 -.188E-01 0.839E+00
   -.102E+03 -.516E+02 0.151E+04   0.130E+03 0.653E+02 -.153E+04   -.273E+02 -.135E+02 0.225E+02   -.319E-02 0.255E-02 0.116E+01
   -.102E+03 -.506E+02 0.135E+04   0.130E+03 0.643E+02 -.137E+04   -.273E+02 -.135E+02 0.225E+02   0.139E-02 0.604E-02 0.120E+01
   -.102E+03 -.504E+02 0.119E+04   0.130E+03 0.641E+02 -.121E+04   -.273E+02 -.135E+02 0.225E+02   -.654E-04 -.116E-02 0.119E+01
   -.102E+03 -.505E+02 0.102E+04   0.130E+03 0.642E+02 -.105E+04   -.273E+02 -.135E+02 0.225E+02   -.559E-04 0.786E-04 0.119E+01
   -.102E+03 -.505E+02 0.863E+03   0.130E+03 0.642E+02 -.886E+03   -.273E+02 -.135E+02 0.225E+02   -.161E-03 -.606E-05 0.119E+01
   -.102E+03 -.505E+02 0.701E+03   0.130E+03 0.642E+02 -.724E+03   -.273E+02 -.135E+02 0.225E+02   -.647E-04 -.553E-04 0.119E+01
   -.102E+03 -.505E+02 0.539E+03   0.130E+03 0.642E+02 -.562E+03   -.273E+02 -.135E+02 0.225E+02   -.350E-04 0.394E-04 0.119E+01
   -.102E+03 -.505E+02 0.377E+03   0.130E+03 0.642E+02 -.400E+03   -.273E+02 -.135E+02 0.225E+02   -.567E-04 -.404E-04 0.118E+01
   -.103E+03 -.472E+02 -.156E+04   0.131E+03 0.611E+02 0.154E+04   -.275E+02 -.136E+02 0.231E+02   -.299E-01 -.307E-01 0.897E+00
   -.102E+03 -.505E+02 0.533E+02   0.130E+03 0.642E+02 -.763E+02   -.273E+02 -.135E+02 0.225E+02   -.131E-03 -.789E-04 0.118E+01
   -.102E+03 -.505E+02 -.109E+03   0.130E+03 0.642E+02 0.857E+02   -.273E+02 -.135E+02 0.225E+02   -.671E-04 -.432E-04 0.118E+01
   -.102E+03 -.505E+02 -.271E+03   0.130E+03 0.642E+02 0.248E+03   -.273E+02 -.135E+02 0.225E+02   -.709E-04 -.228E-04 0.118E+01
   -.102E+03 -.505E+02 -.594E+03   0.130E+03 0.642E+02 0.571E+03   -.273E+02 -.135E+02 0.225E+02   0.445E-04 -.887E-04 0.119E+01
   -.110E+03 -.564E+02 -.168E+04   0.139E+03 0.706E+02 0.166E+04   -.270E+02 -.134E+02 0.223E+02   -.106E+00 -.838E-01 0.577E+00
 -----------------------------------------------------------------------------------------------
   0.465E+03 0.230E+03 -.399E+03   -.881E-12 -.568E-13 0.273E-11   -.447E+03 -.221E+03 0.376E+03   -.391E+00 -.285E+00 0.501E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -61.80260    -30.59063     49.85277        -0.384209     -0.219706      0.219718
    -55.63451    -27.53759     44.87731        -0.019951     -0.010551      0.096830
    -55.79538    -27.03701     48.60891        -0.191765     -0.101302      0.310078
    -43.29832    -21.43151     34.92639        -0.019803     -0.011039      0.095289
    -37.29110    -17.87789     33.68252        -0.019886     -0.011058      0.095348
    -37.13023    -18.37847     29.95092        -0.019746     -0.011014      0.095530
    -43.45919    -20.93093     38.65798        -0.019711     -0.011022      0.095141
    -34.20706    -16.35137     31.19479        -0.019781     -0.011043      0.095411
    -34.04618    -16.85195     27.46319        -0.021209     -0.011666      0.098076
    -46.38237    -22.95803     37.41412        -0.019781     -0.011049      0.095218
    -40.21428    -19.90499     32.43866        -0.019822     -0.011099      0.095370
    -31.12301    -14.82485     28.70706        -0.019427     -0.010873      0.095881
    -46.54324    -22.45745     41.14572        -0.019790     -0.011031      0.095119
    -58.71855    -29.06411     47.36504        -0.039708     -0.020932      0.106360
    -24.95492    -11.77181     23.73160        -0.538502     -0.272992      0.436405
    -49.62729    -23.98397     43.63345        -0.020368     -0.011328      0.095442
    -49.46641    -24.48455     39.90185        -0.019846     -0.011033      0.095166
    -52.55046    -26.01107     42.38958        -0.019570     -0.010953      0.094873
    -27.87809    -13.79891     22.48773        -0.696052     -0.325786      0.605502
    -30.96214    -15.32543     24.97546        -0.055750     -0.038650      0.094509
    -40.37515    -19.40441     36.17025        -0.019825     -0.011075      0.095272
    -28.03896    -13.29833     26.21933        -0.020765     -0.011749      0.099525
    -52.71133    -25.51049     46.12118        -0.025687     -0.015650      0.096353
    -58.87942    -28.56353     51.09664        -1.379983     -0.680797      1.204988
    -44.25262    -21.32366     39.29800        -0.092478     -0.047171     -0.398798
    -53.34389    -26.40379     43.02960        -0.093011     -0.047452     -0.398580
    -47.33667    -22.85018     41.78573        -0.092438     -0.047109     -0.398782
    -41.16858    -19.79714     36.81027        -0.092421     -0.047147     -0.398822
    -50.25984    -24.87727     40.54187        -0.092402     -0.047148     -0.398837
    -47.17580    -23.35075     38.05413        -0.092416     -0.047145     -0.398821
    -53.50476    -25.90322     46.76119        -0.103298     -0.055205     -0.394964
    -44.09175    -21.82423     35.56640        -0.092438     -0.047157     -0.398804
    -37.92366    -18.77119     30.59094        -0.092564     -0.047203     -0.398510
    -38.08453    -18.27062     34.32254        -0.092433     -0.047150     -0.398766
    -62.59603    -30.98335     50.49279         0.122036      0.058383     -0.521417
    -25.74835    -12.16454     24.37161        -0.105356     -0.048469     -0.400539
    -50.42072    -24.37670     44.27346        -0.091461     -0.046844     -0.399494
    -56.42794    -27.93031     45.51733        -0.091546     -0.046027     -0.399503
    -56.58881    -27.42974     49.24892        -0.155451     -0.074208     -0.369871
    -35.00048    -16.74410     31.83481        -0.092487     -0.047183     -0.398646
    -34.83961    -17.24467     28.10321        -0.092508     -0.047130     -0.398128
    -59.67285    -28.95626     51.73666         0.268026      0.133373     -0.668301
    -41.00771    -20.29771     33.07867        -0.092467     -0.047158     -0.398718
    -31.91644    -15.21758     29.34707        -0.092445     -0.047210     -0.398709
    -31.75557    -15.71815     25.61548        -0.088019     -0.046060     -0.412809
    -28.83239    -13.69106     26.85934        -0.094154     -0.047841     -0.397731
    -28.67152    -14.19163     23.12775        -0.127706     -0.071574     -0.404422
    -59.51198    -29.45683     48.00506        -0.047616     -0.019785     -0.432248
    -54.95292    -26.62002     47.92935         0.333112      0.179836      0.141865
    -54.79205    -27.12059     44.19775         0.112162      0.057302      0.301606
    -51.86888    -25.09350     45.44161         0.119975      0.063089      0.300931
    -57.87610    -28.64711     46.68548         0.109636      0.053977      0.298950
    -48.78483    -23.56698     42.95388         0.111885      0.057730      0.303826
    -39.53269    -18.98742     35.49069         0.111775      0.057728      0.304236
    -45.70078    -22.04046     40.46615         0.111867      0.057721      0.304055
    -27.03564    -13.38191     21.80817         0.803705      0.390829     -0.248853
    -24.11246    -11.35482     23.05203         0.686598      0.344224     -0.117944
    -30.11968    -14.90843     24.29590         0.192804      0.098780      0.280920
    -27.19651    -12.88134     25.53977         0.120393      0.058155      0.307073
    -33.20373    -16.43495     26.78363         0.110967      0.057577      0.307340
    -30.28055    -14.40786     28.02750         0.112600      0.058531      0.305490
    -36.28777    -17.96147     29.27136         0.111702      0.057654      0.304317
    -33.36460    -15.93438     30.51523         0.111867      0.057732      0.304272
    -39.37182    -19.48799     31.75909         0.111916      0.057784      0.304169
    -36.44865    -17.46090     33.00296         0.111770      0.057763      0.304189
    -42.45587    -21.01451     34.24682         0.111937      0.057762      0.304197
    -60.96014    -30.17363     49.17321         0.169414      0.104639      0.359165
    -45.53991    -22.54103     36.73456         0.111727      0.057687      0.304268
    -42.61674    -20.51394     37.97842         0.111798      0.057710      0.304242
    -48.62396    -24.06755     39.22229         0.111714      0.057739      0.304169
    -51.70801    -25.59407     41.71002         0.111747      0.057730      0.304057
    -58.03697    -28.14654     50.41708         1.134919      0.571343     -0.509719
 -----------------------------------------------------------------------------------
    total drift:                               17.656454      8.745577     27.215468


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.01457801 eV

  energy  without entropy=     -481.01457801  energy(sigma->0) =     -481.01457801
 


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


    POTLOK:  cpu time      1.7047: real time      1.7133


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


 writing wavefunctions
     LOOP+:  cpu time  15155.9814: real time  15286.5143
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.159079;  240.000000 electrons
         Band energy:-0.285464E+04;  BLOECHL correction:   -0.006232

 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):    15283.854
                            User time (sec):    15006.329
                          System time (sec):      277.525
                         Elapsed time (sec):    15415.677
  
                   Maximum memory used (kb):     1349824.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2235526
                          Major page faults:          106
                 Voluntary context switches:         1376
