 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  21:04:29
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.663-  35 1.09  52 1.16
   2  0.000  0.000  0.604-  38 1.09  71 1.16
   3  0.500  0.250  0.648-  39 1.09  49 1.16
   4  0.000  0.000  0.485-  32 1.09  64 1.16
   5  0.500  0.250  0.470-  34 1.09  65 1.16
   6  0.000  0.000  0.425-  33 1.09  60 1.16
   7  0.500  0.250  0.530-  25 1.09  69 1.16
   8  0.500  0.750  0.440-  40 1.09  63 1.16
   9  0.000  0.500  0.396-  41 1.09  58 1.16
  10  0.000  0.500  0.515-  30 1.09  66 1.16
  11  0.000  0.500  0.455-  43 1.09  62 1.16
  12  0.500  0.250  0.411-  44 1.09  61 1.16
  13  0.500  0.750  0.559-  27 1.09  55 1.16
  14  0.000  0.500  0.634-  48 1.09  50 1.16
  15  0.500  0.250  0.351-  36 1.09  57 1.16
  16  0.500  0.250  0.589-  37 1.09  53 1.16
  17  0.000  0.000  0.544-  29 1.09  68 1.16
  18  0.000  0.500  0.574-  26 1.09  70 1.16
  19  0.000  0.500  0.693-  47 1.09  67 1.16
  20  0.000  0.000  0.366-  45 1.09  56 1.16
  21  0.500  0.750  0.500-  28 1.09  54 1.16
  22  0.500  0.750  0.381-  46 1.09  59 1.16
  23  0.500  0.750  0.619-  31 1.09  51 1.16
  24  0.500  0.750  0.678-  42 1.09  72 1.16
  25  0.500  0.250  0.545-   7 1.09
  26  0.000  0.500  0.589-  18 1.09
  27  0.500  0.750  0.575-  13 1.09
  28  0.500  0.750  0.515-  21 1.09
  29  0.000  0.000  0.560-  17 1.09
  30  0.000  0.500  0.530-  10 1.09
  31  0.500  0.750  0.634-  23 1.09
  32  0.000  0.000  0.500-   4 1.09
  33  0.000  0.000  0.441-   6 1.09
  34  0.500  0.250  0.485-   5 1.09
  35  0.000  0.000  0.679-   1 1.09
  36  0.500  0.250  0.366-  15 1.09
  37  0.500  0.250  0.604-  16 1.09
  38  0.000  0.000  0.619-   2 1.09
  39  0.500  0.250  0.664-   3 1.09
  40  0.500  0.750  0.456-   8 1.09
  41  0.000  0.500  0.411-   9 1.09
  42  0.500  0.750  0.693-  24 1.09
  43  0.000  0.500  0.470-  11 1.09
  44  0.500  0.250  0.426-  12 1.09
  45  0.000  0.000  0.381-  20 1.09
  46  0.500  0.750  0.396-  22 1.09
  47  0.000  0.500  0.708-  19 1.09
  48  0.000  0.500  0.649-  14 1.09
  49  0.500  0.250  0.632-   3 1.16
  50  0.000  0.500  0.617-  14 1.16
  51  0.500  0.750  0.602-  23 1.16
  52  0.000  0.000  0.647-   1 1.16
  53  0.500  0.250  0.573-  16 1.16
  54  0.500  0.750  0.484-  21 1.16
  55  0.500  0.750  0.543-  13 1.16
  56  0.000  0.000  0.350-  20 1.16
  57  0.500  0.250  0.335-  15 1.16
  58  0.000  0.500  0.380-   9 1.16
  59  0.500  0.750  0.365-  22 1.16
  60  0.000  0.000  0.409-   6 1.16
  61  0.500  0.250  0.394-  12 1.16
  62  0.000  0.500  0.439-  11 1.16
  63  0.500  0.750  0.424-   8 1.16
  64  0.000  0.000  0.469-   4 1.16
  65  0.500  0.250  0.454-   5 1.16
  66  0.000  0.500  0.498-  10 1.16
  67  0.000  0.500  0.677-  19 1.16
  68  0.000  0.000  0.528-  17 1.16
  69  0.500  0.250  0.513-   7 1.16
  70  0.000  0.500  0.558-  18 1.16
  71  0.000  0.000  0.588-   2 1.16
  72  0.500  0.750  0.662-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     6.2649156761
 COS(beta)  =    -0.0327463556
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -2.1372543950, -65.2319360952)


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 
 simple monoclinic supercell.


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2730.9661

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-29.116289548 65.231936095     0.000000000  0.000000000  0.015329914

  length of vectors
     4.018630062 10.417847981 71.435032049     0.248841019  0.105117000  0.015329914

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.663248765
     0.000000000  1.000000000  0.603807019
     0.500000000  0.250000000  0.648388329
     0.000000000  1.000000000  0.484923527
     0.500000000  0.250000000  0.470063091
     0.000000000  1.000000000  0.425481781
     0.500000000  0.250000000  0.529504837
     0.500000000  0.750000000  0.440342218
     0.000000000  0.500000000  0.395760908
     0.000000000  0.500000000  0.514644400
     0.000000000  0.500000000  0.455202654
     0.500000000  0.250000000  0.410621345
     0.500000000  0.750000000  0.559225710
     0.000000000  0.500000000  0.633527892
     0.500000000  0.250000000  0.351179599
     0.500000000  0.250000000  0.588946583
     0.000000000  1.000000000  0.544365273
     0.000000000  0.500000000  0.574086146
     0.000000000  0.500000000  0.692969638
     0.000000000  1.000000000  0.366040035
     0.500000000  0.750000000  0.499783964
     0.500000000  0.750000000  0.380900472
     0.500000000  0.750000000  0.618667456
     0.500000000  0.750000000  0.678109202
     0.500000000  0.250000000  0.544797346
     0.000000000  0.500000000  0.589378655
     0.500000000  0.750000000  0.574518219
     0.500000000  0.750000000  0.515076473
     0.000000000  1.000000000  0.559657782
     0.000000000  0.500000000  0.529936909
     0.500000000  0.750000000  0.633959965
     0.000000000  1.000000000  0.500216036
     0.000000000  1.000000000  0.440774290
     0.500000000  0.250000000  0.485355600
     0.000000000  1.000000000  0.678541274
     0.500000000  0.250000000  0.366472108
     0.500000000  0.250000000  0.604239092
     0.000000000  1.000000000  0.619099528
     0.500000000  0.250000000  0.663680838
     0.500000000  0.750000000  0.455634727
     0.000000000  0.500000000  0.411053417
     0.500000000  0.750000000  0.693401711
     0.000000000  0.500000000  0.470495163
     0.500000000  0.250000000  0.425913854
     0.000000000  1.000000000  0.381332544
     0.500000000  0.750000000  0.396192981
     0.000000000  0.500000000  0.708262147
     0.000000000  0.500000000  0.648820401
     0.500000000  0.250000000  0.632150879
     0.000000000  0.500000000  0.617290442
     0.500000000  0.750000000  0.602430006
     0.000000000  1.000000000  0.647011315
     0.500000000  0.250000000  0.572709133
     0.500000000  0.750000000  0.483546514
     0.500000000  0.750000000  0.542988260
     0.000000000  1.000000000  0.349802585
     0.500000000  0.250000000  0.334942149
     0.000000000  0.500000000  0.379523458
     0.500000000  0.750000000  0.364663022
     0.000000000  1.000000000  0.409244331
     0.500000000  0.250000000  0.394383895
     0.000000000  0.500000000  0.438965204
     0.500000000  0.750000000  0.424104768
     0.000000000  1.000000000  0.468686077
     0.500000000  0.250000000  0.453825641
     0.000000000  0.500000000  0.498406950
     0.000000000  0.500000000  0.676732188
     0.000000000  1.000000000  0.528127823
     0.500000000  0.250000000  0.513267387
     0.000000000  0.500000000  0.557848696
     0.000000000  1.000000000  0.587569569
     0.500000000  0.750000000  0.661871752

  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)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015329914     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.015329914

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   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=  13824
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  700
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1400
   support grid    NGXF=    80 NGYF=  216 NGZF= 1400
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.58 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 25.48174.74*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     240.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      37.93       255.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.727847  1.375430  7.207830  0.529761
  Thomas-Fermi vector in A             =   1.819172
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2730.97
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-29.116289548 65.231936095     0.000000000  0.000000000  0.015329914

  length of vectors
     4.018630062 10.417847981 71.435032049     0.248841019  0.105117000  0.015329914


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2406.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-25.654843372 57.476935742     0.000000000  0.000000000  0.017398283

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.66324877
   0.00000000  0.00000000  0.60380702
   0.50000000  0.25000000  0.64838833
   0.00000000  0.00000000  0.48492353
   0.50000000  0.25000000  0.47006309
   0.00000000  0.00000000  0.42548178
   0.50000000  0.25000000  0.52950484
   0.50000000  0.75000000  0.44034222
   0.00000000  0.50000000  0.39576091
   0.00000000  0.50000000  0.51464440
   0.00000000  0.50000000  0.45520265
   0.50000000  0.25000000  0.41062134
   0.50000000  0.75000000  0.55922571
   0.00000000  0.50000000  0.63352789
   0.50000000  0.25000000  0.35117960
   0.50000000  0.25000000  0.58894658
   0.00000000  0.00000000  0.54436527
   0.00000000  0.50000000  0.57408615
   0.00000000  0.50000000  0.69296964
   0.00000000  0.00000000  0.36604004
   0.50000000  0.75000000  0.49978396
   0.50000000  0.75000000  0.38090047
   0.50000000  0.75000000  0.61866746
   0.50000000  0.75000000  0.67810920
   0.50000000  0.25000000  0.54479735
   0.00000000  0.50000000  0.58937866
   0.50000000  0.75000000  0.57451822
   0.50000000  0.75000000  0.51507647
   0.00000000  0.00000000  0.55965778
   0.00000000  0.50000000  0.52993691
   0.50000000  0.75000000  0.63395996
   0.00000000  0.00000000  0.50021604
   0.00000000  0.00000000  0.44077429
   0.50000000  0.25000000  0.48535560
   0.00000000  0.00000000  0.67854127
   0.50000000  0.25000000  0.36647211
   0.50000000  0.25000000  0.60423909
   0.00000000  0.00000000  0.61909953
   0.50000000  0.25000000  0.66368084
   0.50000000  0.75000000  0.45563473
   0.00000000  0.50000000  0.41105342
   0.50000000  0.75000000  0.69340171
   0.00000000  0.50000000  0.47049516
   0.50000000  0.25000000  0.42591385
   0.00000000  0.00000000  0.38133254
   0.50000000  0.75000000  0.39619298
   0.00000000  0.50000000  0.70826215
   0.00000000  0.50000000  0.64882040
   0.50000000  0.25000000  0.63215088
   0.00000000  0.50000000  0.61729044
   0.50000000  0.75000000  0.60243001
   0.00000000  0.00000000  0.64701132
   0.50000000  0.25000000  0.57270913
   0.50000000  0.75000000  0.48354651
   0.50000000  0.75000000  0.54298826
   0.00000000  0.00000000  0.34980259
   0.50000000  0.25000000  0.33494215
   0.00000000  0.50000000  0.37952346
   0.50000000  0.75000000  0.36466302
   0.00000000  0.00000000  0.40924433
   0.50000000  0.25000000  0.39438389
   0.00000000  0.50000000  0.43896520
   0.50000000  0.75000000  0.42410477
   0.00000000  0.00000000  0.46868608
   0.50000000  0.25000000  0.45382564
   0.00000000  0.50000000  0.49840695
   0.00000000  0.50000000  0.67673219
   0.00000000  0.00000000  0.52812782
   0.50000000  0.25000000  0.51326739
   0.00000000  0.50000000  0.55784870
   0.00000000  0.00000000  0.58756957
   0.50000000  0.75000000  0.66187175
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-19.31134309 43.26500106
   0.00000000-17.58062000 39.38750088
   2.00931503-16.27420032 42.29562602
   0.00000000-14.11917382 31.63250053
   2.00931503-11.08203106 30.66312549
   0.00000000-12.38845074 27.75500035
   2.00931503-12.81275414 34.54062566
   2.00931503 -5.00774552 28.72437540
   0.00000000 -6.31416520 25.81625026
   0.00000000 -9.77561138 33.57125062
   0.00000000 -8.04488829 29.69375044
   2.00931503 -9.35130797 26.78562531
   2.00931503 -8.46919170 36.47937575
   0.00000000-13.23705755 41.32625097
   2.00931503 -7.62058488 22.90812513
   2.00931503-14.54347723 38.41812584
   0.00000000-15.84989691 35.51000071
   0.00000000-11.50633446 37.44875079
   0.00000000-14.96778064 45.20375115
   0.00000000-10.65772765 23.87750018
   2.00931503 -6.73846861 32.60187557
   2.00931503 -3.27702243 24.84687522
   2.00931503-10.19991479 40.35687593
   2.00931503-11.93063787 44.23437610
   2.00931503-13.25801527 35.53818565
   0.00000000-11.95159559 38.44631079
   2.00931503 -8.91445283 37.47693574
   2.00931503 -7.18372974 33.59943557
   0.00000000-16.29515804 36.50756070
   0.00000000-10.22087251 34.56881061
   2.00931503-10.64517591 41.35443592
   0.00000000-14.56443495 32.63006052
   0.00000000-12.83371186 28.75256034
   2.00931503-11.52729219 31.66068548
   0.00000000-19.75660422 44.26256105
   2.00931503 -8.06584601 23.90568512
   2.00931503-14.98873836 39.41568583
   0.00000000-18.02588113 40.38506087
   2.00931503-16.71946145 43.29318601
   2.00931503 -5.45300665 29.72193539
   0.00000000 -6.75942633 26.81381026
   2.00931503-12.37589900 45.23193610
   0.00000000 -8.49014942 30.69131043
   2.00931503 -9.79656910 27.78318530
   0.00000000-11.10298878 24.87506017
   2.00931503 -3.72228356 25.84443521
   0.00000000-15.41304177 46.20131114
   0.00000000-13.68231868 42.32381096
   2.00931503-15.80142603 41.23642573
   0.00000000-12.76428327 40.26705069
   2.00931503 -9.72714050 39.29767565
   0.00000000-18.83856880 42.20580078
   2.00931503-14.07070294 37.35892556
   2.00931503 -6.26569432 31.54267529
   2.00931503 -7.99641741 35.42017547
   0.00000000-10.18495336 22.81829990
   2.00931503 -7.14781059 21.84892485
   0.00000000 -5.84139091 24.75704998
   2.00931503 -2.80424815 23.78767494
   0.00000000-11.91567645 26.69580007
   2.00931503 -8.87853368 25.72642503
   0.00000000 -7.57211400 28.63455016
   2.00931503 -4.53497123 27.66517512
   0.00000000-13.64639954 30.57330025
   2.00931503-10.60925677 29.60392520
   0.00000000 -9.30283709 32.51205034
   0.00000000-14.49500635 44.14455087
   0.00000000-15.37712262 34.45080043
   2.00931503-12.33997986 33.48142538
   0.00000000-11.03356018 36.38955051
   0.00000000-17.10784571 38.32830060
   2.00931503-11.45786359 43.17517582
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  167363
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  167390
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  167572
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  167391
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  167380
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  167568
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  167359
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  167282
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  167536

 maximum and minimum number of plane-waves per node :     41942    41766

 maximum number of plane-waves:    167572
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  174
   IXMIN=  -10   IYMIN=  -25   IZMIN= -174


 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   593051. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     120637. kBytes
   fftplans  :      73215. kBytes
   grid      :     127132. kBytes
   one-center:         55. kBytes
   wavefun   :     242012. kBytes
 
     INWAV:  cpu time     11.4805: real time     11.5550
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =349
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 338181 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     240.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          964 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.127
 Maximum number of real-space cells 8x 4x 1
 Maximum number of reciprocal cells 1x 2x12

    FEWALD:  cpu time      0.0026: real time      0.0026


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




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


    POTLOK:  cpu time      1.1192: real time      1.1257
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time    119.7398: real time    120.7379
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      4.1409: real time      4.1691
    MIXING:  cpu time      0.0404: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time    125.0551: real time    126.0882

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.2877997E+03  (-0.9402511E+03)
 number of electron     240.0000005 magnetization 
 augmentation part        4.7417869 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.001124      0.002518 electrons x Angstroem
 Tr[quadrupol]     -2878.515628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.048498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10549E+02    rms(broyden)= 0.10549E+02
  rms(prec ) = 0.10988E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        93.85488744
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281473.78658427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       812.03220727
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.00173146
  eigenvalues    EBANDS =     -2776.01648405
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       287.79972334 eV

  energy without entropy =      287.80145480  energy(sigma->0) =      287.80058907


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




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


    POTLOK:  cpu time      1.1436: real time      1.1503
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    154.6781: real time    156.0091
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1774: real time      4.2070
    MIXING:  cpu time      0.0375: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time    160.0430: real time    161.4104

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.7166903E+03  (-0.9987775E+03)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0708032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.309184      0.692693 electrons x Angstroem
 Tr[quadrupol]     -2835.461070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.022233 eV
 added-field ion interaction        -13.343914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53073E+01    rms(broyden)= 0.53073E+01
  rms(prec ) = 0.61347E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  0.7602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.53723918
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -280924.99017896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       792.64008705
  PAW double counting   =     16460.79954670   -16503.24784415
  entropy T*S    EENTRO =        -0.00130600
  eigenvalues    EBANDS =     -4008.80792402
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.89052737 eV

  energy without entropy =     -428.88922137  energy(sigma->0) =     -428.88987437


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




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


    POTLOK:  cpu time      1.1383: real time      1.1448
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    125.0162: real time    126.0673
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1509: real time      4.1805
    MIXING:  cpu time      0.0355: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time    130.3472: real time    131.4346

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.9385710E+02  (-0.2802150E+03)
 number of electron     240.0000008 magnetization 
 augmentation part        8.1442420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.379503     -0.850237 electrons x Angstroem
 Tr[quadrupol]     -2816.376834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033496 eV
 added-field ion interaction         16.378803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49293E+01    rms(broyden)= 0.49292E+01
  rms(prec ) = 0.49909E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592  0.6592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       110.24869287
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -280917.17370131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       802.43208477
  PAW double counting   =     18423.23659587   -18468.22264943
  entropy T*S    EENTRO =        -0.00180541
  eigenvalues    EBANDS =     -4147.44669492
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -522.74762473 eV

  energy without entropy =     -522.74581932  energy(sigma->0) =     -522.74672203


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




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


    POTLOK:  cpu time      1.1353: real time      1.1420
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time    119.1506: real time    120.1513
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.1502: real time      4.1791
    MIXING:  cpu time      0.0367: real time      0.0369
    --------------------------------------------
      LOOP:  cpu time    124.4836: real time    125.5200

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.1461892E+01  (-0.4199617E+02)
 number of electron     240.0000006 magnetization 
 augmentation part        8.1681709 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.334505     -0.749422 electrons x Angstroem
 Tr[quadrupol]     -2819.548557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.026023 eV
 added-field ion interaction         14.436721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36766E+01    rms(broyden)= 0.36766E+01
  rms(prec ) = 0.37157E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  0.6771  0.7701  0.7701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       108.31408351
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281135.53878498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       815.39870622
  PAW double counting   =     18645.36286668   -18692.06806096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3936.93439627
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -521.28573297 eV

  energy without entropy =     -521.28573297  energy(sigma->0) =     -521.28573297


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




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


    POTLOK:  cpu time      1.1376: real time      1.1445
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    129.7704: real time    130.8508
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1401: real time      4.1698
    MIXING:  cpu time      0.0367: real time      0.0369
    --------------------------------------------
      LOOP:  cpu time    135.0911: real time    136.2085

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.1845800E+02  (-0.4278271E+01)
 number of electron     240.0000005 magnetization 
 augmentation part        7.8341680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.282698     -0.633355 electrons x Angstroem
 Tr[quadrupol]     -2823.274169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018587 eV
 added-field ion interaction         12.200823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26167E+01    rms(broyden)= 0.26167E+01
  rms(prec ) = 0.26497E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9236
  1.1513  1.1513  0.6960  0.6960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       106.08562190
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281339.84883957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       826.80772690
  PAW double counting   =     19034.34594932   -19082.48315251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3721.91489117
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -502.82773230 eV

  energy without entropy =     -502.82773230  energy(sigma->0) =     -502.82773230


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




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


    POTLOK:  cpu time      1.1445: real time      1.1535
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    125.1864: real time    126.4078
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.1231: real time      4.1554
    MIXING:  cpu time      0.0393: real time      0.0395
    --------------------------------------------
      LOOP:  cpu time    130.5002: real time    131.7632

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.1609870E+02  (-0.3966636E+01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.3746948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.208769     -0.467724 electrons x Angstroem
 Tr[quadrupol]     -2830.126371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.010137 eV
 added-field ion interaction          9.010150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12271E+01    rms(broyden)= 0.12271E+01
  rms(prec ) = 0.12626E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0153
  1.3162  1.3162  0.8578  0.8578  0.7284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       102.90339942
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281663.24495923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       844.63990539
  PAW double counting   =     19893.01470359   -19943.08578786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3395.13615136
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -486.72903722 eV

  energy without entropy =     -486.72903722  energy(sigma->0) =     -486.72903722


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




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


    POTLOK:  cpu time      1.1528: real time      1.1597
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time    130.0941: real time    131.2151
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.1094: real time      4.1390
    MIXING:  cpu time      0.0389: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time    135.4024: real time    136.5601

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.3762574E+01  (-0.1624680E+01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0048050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.221166     -0.495498 electrons x Angstroem
 Tr[quadrupol]     -2835.122854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011376 eV
 added-field ion interaction          9.545175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72293E+00    rms(broyden)= 0.72293E+00
  rms(prec ) = 0.76742E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1266
  1.6192  1.6192  0.9803  0.9803  0.7801  0.7801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.43718458
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281842.91624330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.20228514
  PAW double counting   =     20935.41387581   -20986.10228263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3221.18113550
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -482.96646306 eV

  energy without entropy =     -482.96646306  energy(sigma->0) =     -482.96646306


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




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


    POTLOK:  cpu time      1.1528: real time      1.1622
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    127.5500: real time    128.6584
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1238: real time      4.1548
    MIXING:  cpu time      0.0398: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time    132.8725: real time    134.0215

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.2813709E+01  (-0.1059210E+01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1483028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.341783     -0.765728 electrons x Angstroem
 Tr[quadrupol]     -2836.282240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.027168 eV
 added-field ion interaction         14.750830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37038E+00    rms(broyden)= 0.37038E+00
  rms(prec ) = 0.43978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1031
  1.6099  1.6099  1.0511  1.0511  0.8584  0.8584  0.6832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       108.62704781
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281805.85872356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       851.29181163
  PAW double counting   =     21442.10344292   -21491.95711133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3258.53907465
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.15275434 eV

  energy without entropy =     -480.15275434  energy(sigma->0) =     -480.15275434


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




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


    POTLOK:  cpu time      1.1558: real time      1.1626
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    128.9468: real time    130.0562
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1316: real time      4.1604
    MIXING:  cpu time      0.0400: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time    134.2804: real time    135.4256

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) : 0.1123393E+01  (-0.1165483E+00)
 number of electron     240.0000004 magnetization 
 augmentation part        7.1047217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.405276     -0.907977 electrons x Angstroem
 Tr[quadrupol]     -2837.808032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038200 eV
 added-field ion interaction         17.491092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23757E+00    rms(broyden)= 0.23756E+00
  rms(prec ) = 0.32849E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1318
  1.7685  1.7685  1.1298  1.1298  0.8815  0.8815  0.7474  0.7474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       111.35627745
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281846.48900031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.31343981
  PAW double counting   =     21580.54145465   -21630.52432303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3221.40706287
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.02936146 eV

  energy without entropy =     -479.02936146  energy(sigma->0) =     -479.02936146


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




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


    POTLOK:  cpu time      1.1553: real time      1.1618
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    131.9824: real time    133.0978
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.1269: real time      4.1631
    MIXING:  cpu time      0.0412: real time      0.0414
    --------------------------------------------
      LOOP:  cpu time    137.3119: real time    138.4702

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.1053401E+01  (-0.4338108E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0636531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.485874     -1.088550 electrons x Angstroem
 Tr[quadrupol]     -2839.179751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.054904 eV
 added-field ion interaction         20.969614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15291E+00    rms(broyden)= 0.15291E+00
  rms(prec ) = 0.26523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2159
  2.1640  2.1640  1.2163  1.2163  0.9172  0.9172  0.8058  0.8058  0.7368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.81809480
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281869.99725189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.21941818
  PAW double counting   =     21584.34251023   -21634.35610261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3201.18248193
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.97596038 eV

  energy without entropy =     -477.97596038  energy(sigma->0) =     -477.97596038


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




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


    POTLOK:  cpu time      1.1488: real time      1.1571
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    135.9659: real time    137.1377
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1278: real time      4.1570
    MIXING:  cpu time      0.0434: real time      0.0436
    --------------------------------------------
      LOOP:  cpu time    141.2920: real time    142.5014

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.1661112E+01  (-0.1710801E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0460938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.625574     -1.401533 electrons x Angstroem
 Tr[quadrupol]     -2841.298472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091016 eV
 added-field ion interaction         26.998861 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11057E+00    rms(broyden)= 0.11057E+00
  rms(prec ) = 0.23274E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2271
  2.2948  2.2948  1.2710  1.2710  0.9500  0.9500  0.8448  0.8448  0.7750  0.7750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       120.81123045
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281890.81368018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.61697973
  PAW double counting   =     21595.01844862   -21644.93113787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3185.19654206
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.31484848 eV

  energy without entropy =     -476.31484848  energy(sigma->0) =     -476.31484848


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




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


    POTLOK:  cpu time      1.1718: real time      1.1784
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    126.6559: real time    127.7110
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1270: real time      4.1567
    MIXING:  cpu time      0.0428: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time    132.0035: real time    133.0951

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.9476966E+00  (-0.2482902E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0402842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.716384     -1.604982 electrons x Angstroem
 Tr[quadrupol]     -2842.704599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119358 eV
 added-field ion interaction         30.918069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10097E+00    rms(broyden)= 0.10097E+00
  rms(prec ) = 0.22101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1964
  2.3740  2.3740  1.3024  1.3024  1.0068  1.0068  0.8456  0.8456  0.7819  0.7819
  0.5387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.70209716
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281904.78978417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.89007661
  PAW double counting   =     21587.32942772   -21637.22660215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3174.45221982
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.36715184 eV

  energy without entropy =     -475.36715184  energy(sigma->0) =     -475.36715184


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




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


    POTLOK:  cpu time      1.1392: real time      1.1467
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    141.1098: real time    142.2868
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1954: real time      4.2335
    MIXING:  cpu time      0.0429: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time    146.4938: real time    147.7166

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.1084568E+00  (-0.2232840E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9496214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893615     -2.002048 electrons x Angstroem
 Tr[quadrupol]     -2845.429808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185720 eV
 added-field ion interaction         38.567073 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16721E+01    rms(broyden)= 0.16721E+01
  rms(prec ) = 0.18921E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0967
  2.3739  2.3739  1.3024  1.3024  1.0070  1.0070  0.8457  0.8457  0.7818  0.7818
  0.5391  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.28473837
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281928.71033465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24016351
  PAW double counting   =     21570.79441164   -21620.66364556
  entropy T*S    EENTRO =        -0.00345547
  eigenvalues    EBANDS =     -3158.59733934
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.47560868 eV

  energy without entropy =     -475.47215321  energy(sigma->0) =     -475.47388094


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




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


    POTLOK:  cpu time      1.1418: real time      1.1487
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    119.5916: real time    120.6008
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1742: real time      4.2044
    MIXING:  cpu time      0.0457: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time    124.9596: real time    126.0061

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1345381E+01  (-0.2030332E+00)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0324977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.846649     -1.896826 electrons x Angstroem
 Tr[quadrupol]     -2844.740243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166711 eV
 added-field ion interaction         36.540090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10522E+00    rms(broyden)= 0.10518E+00
  rms(prec ) = 0.21177E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0623
  2.4325  2.4325  1.3054  1.3054  1.0221  1.0221  0.8456  0.8456  0.8096  0.8096
  0.4664  0.4664  0.0467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.27676389
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281920.13352268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.95207006
  PAW double counting   =     21575.07953868   -21624.93549360
  entropy T*S    EENTRO =        -0.00019164
  eigenvalues    EBANDS =     -3163.54924507
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.13022753 eV

  energy without entropy =     -474.13003589  energy(sigma->0) =     -474.13013171


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




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


    POTLOK:  cpu time      1.1389: real time      1.1457
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    138.2961: real time    139.5134
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.1765: real time      4.2059
    MIXING:  cpu time      0.0474: real time      0.0477
    --------------------------------------------
      LOOP:  cpu time    143.6659: real time    144.9195

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.8045695E+01  (-0.2383314E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.8652947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.044304     -2.339651 electrons x Angstroem
 Tr[quadrupol]     -2847.906329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253637 eV
 added-field ion interaction         45.070601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29921E+01    rms(broyden)= 0.29921E+01
  rms(prec ) = 0.37538E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9866
  2.4313  2.4313  1.3050  1.3050  1.0232  1.0232  0.8461  0.8461  0.8093  0.8093
  0.4670  0.4670  0.0465  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       138.72034918
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281944.98422569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.14552710
  PAW double counting   =     21567.69472097   -21617.50768032
  entropy T*S    EENTRO =        -0.00000070
  eigenvalues    EBANDS =     -3155.42446573
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -482.17592235 eV

  energy without entropy =     -482.17592165  energy(sigma->0) =     -482.17592200


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




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


    POTLOK:  cpu time      1.1396: real time      1.1464
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    119.8860: real time    120.9582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1682: real time      4.1981
    MIXING:  cpu time      0.0489: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time    125.2490: real time    126.3581

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.4414458E+01  (-0.1507360E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9033721 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.998095     -2.236126 electrons x Angstroem
 Tr[quadrupol]     -2847.197141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231687 eV
 added-field ion interaction         43.076299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23549E+01    rms(broyden)= 0.23549E+01
  rms(prec ) = 0.27900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9246
  2.4369  2.4369  1.3052  1.3052  1.0215  1.0215  0.8451  0.8451  0.8106  0.8106
  0.4637  0.4637  0.0474  0.0279  0.0279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.74799750
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281937.37111133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.94546487
  PAW double counting   =     21569.61233025   -21619.42220361
  entropy T*S    EENTRO =        -0.00862934
  eigenvalues    EBANDS =     -3156.44516508
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.76146390 eV

  energy without entropy =     -477.75283455  energy(sigma->0) =     -477.75714922


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




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


    POTLOK:  cpu time      1.1394: real time      1.1464
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    123.8422: real time    124.9002
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1472: real time      4.1764
    MIXING:  cpu time      0.0509: real time      0.0512
    --------------------------------------------
      LOOP:  cpu time    129.1862: real time    130.2807

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.1823825E-01  (-0.2775433E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9001335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.000755     -2.242085 electrons x Angstroem
 Tr[quadrupol]     -2847.246211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232924 eV
 added-field ion interaction         43.191097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23567E+01    rms(broyden)= 0.23567E+01
  rms(prec ) = 0.28112E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8737
  2.4346  2.4346  1.3050  1.3050  1.0222  1.0222  0.8459  0.8459  0.8101  0.8101
  0.4617  0.4617  0.0737  0.0673  0.0397  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.86155880
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281937.35801365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.91745372
  PAW double counting   =     21568.54572221   -21618.35248548
  entropy T*S    EENTRO =        -0.00600929
  eigenvalues    EBANDS =     -3156.56778129
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.77970215 eV

  energy without entropy =     -477.77369286  energy(sigma->0) =     -477.77669750


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




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


    POTLOK:  cpu time      1.1384: real time      1.1457
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    132.4624: real time    133.6134
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1569: real time      4.1866
    MIXING:  cpu time      0.0539: real time      0.0542
    --------------------------------------------
      LOOP:  cpu time    137.8179: real time    139.0061

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.1213121E+00  (-0.3959613E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9044274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.999136     -2.238458 electrons x Angstroem
 Tr[quadrupol]     -2847.229143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232171 eV
 added-field ion interaction         43.121234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23389E+01    rms(broyden)= 0.23389E+01
  rms(prec ) = 0.27717E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8408
  2.4291  2.4291  1.3048  1.3048  1.0234  1.0234  0.8475  0.8475  0.8120  0.8120
  0.4571  0.4571  0.2187  0.1264  0.1264  0.0339  0.0397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.79244830
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281937.05373518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.90218477
  PAW double counting   =     21567.69879327   -21617.50406241
  entropy T*S    EENTRO =        -0.00822257
  eigenvalues    EBANDS =     -3156.66564902
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.65839001 eV

  energy without entropy =     -477.65016743  energy(sigma->0) =     -477.65427872


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




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


    POTLOK:  cpu time      1.1398: real time      1.1469
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    126.7895: real time    127.8752
       DOS:  cpu time      0.0018: real time      0.0020
    CHARGE:  cpu time      4.1507: real time      4.1799
    MIXING:  cpu time      0.0546: real time      0.0550
    --------------------------------------------
      LOOP:  cpu time    132.1419: real time    133.2645

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.8667565E-01  (-0.5698954E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9050677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.998566     -2.237181 electrons x Angstroem
 Tr[quadrupol]     -2847.223843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231906 eV
 added-field ion interaction         43.096620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23334E+01    rms(broyden)= 0.23334E+01
  rms(prec ) = 0.27616E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.4326  2.4326  1.3052  1.3052  1.0228  1.0228  0.8473  0.8473  0.8108  0.8108
  0.4559  0.4559  0.2593  0.2593  0.1723  0.1723  0.0360  0.0377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.76809891
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281936.90154959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.89274311
  PAW double counting   =     21566.74516339   -21616.54941668
  entropy T*S    EENTRO =        -0.00853852
  eigenvalues    EBANDS =     -3156.69806782
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.57171436 eV

  energy without entropy =     -477.56317584  energy(sigma->0) =     -477.56744510


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




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


    POTLOK:  cpu time      1.1415: real time      1.1483
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    144.5958: real time    145.8016
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.2065: real time      4.2364
    MIXING:  cpu time      0.0588: real time      0.0592
    --------------------------------------------
      LOOP:  cpu time    150.0096: real time    151.2524

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) : 0.1075042E+01  (-0.1704645E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9185238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.988094     -2.213720 electrons x Angstroem
 Tr[quadrupol]     -2847.104134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.227068 eV
 added-field ion interaction         42.644676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20701E+01    rms(broyden)= 0.20701E+01
  rms(prec ) = 0.24337E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.4291  2.4291  1.3056  1.3056  1.0187  1.0187  0.8465  0.8465  0.8125  0.8125
  0.4233  0.4233  0.3455  0.3455  0.2061  0.2061  0.1544  0.0372  0.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       136.32099345
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281934.93605383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.80132001
  PAW double counting   =     21561.24913774   -21611.04574855
  entropy T*S    EENTRO =        -0.00768257
  eigenvalues    EBANDS =     -3157.05849171
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49667262 eV

  energy without entropy =     -476.48899005  energy(sigma->0) =     -476.49283134


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




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


    POTLOK:  cpu time      1.1406: real time      1.1476
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    134.2167: real time    135.3433
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1525: real time      4.1844
    MIXING:  cpu time      0.0606: real time      0.0610
    --------------------------------------------
      LOOP:  cpu time    139.5792: real time    140.7451

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.9730617E+00  (-0.1257481E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9211630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.972234     -2.178187 electrons x Angstroem
 Tr[quadrupol]     -2846.875582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219837 eV
 added-field ion interaction         41.960175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15456E+01    rms(broyden)= 0.15456E+01
  rms(prec ) = 0.18235E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  2.4277  2.4277  1.3053  1.3053  1.0219  1.0219  0.8489  0.8489  0.8101  0.8101
  0.3630  0.3630  0.4210  0.4210  0.2526  0.2526  0.1845  0.0635  0.0373  0.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.64372359
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281932.57055476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.75070837
  PAW double counting   =     21563.64344837   -21613.44022169
  entropy T*S    EENTRO =        -0.00688685
  eigenvalues    EBANDS =     -3157.72368075
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.52361088 eV

  energy without entropy =     -475.51672403  energy(sigma->0) =     -475.52016745


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




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


    POTLOK:  cpu time      1.1393: real time      1.1484
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    138.6700: real time    139.8793
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2117: real time      4.2491
    MIXING:  cpu time      0.0629: real time      0.0634
    --------------------------------------------
      LOOP:  cpu time    144.0903: real time    145.3467

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) : 0.1349903E+01  (-0.1252297E+00)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9600933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.942293     -2.111106 electrons x Angstroem
 Tr[quadrupol]     -2846.523720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206505 eV
 added-field ion interaction         40.667939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96746E+00    rms(broyden)= 0.96746E+00
  rms(prec ) = 0.11129E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  2.4209  2.4209  1.3051  1.3051  1.0062  1.0062  0.8447  0.8447  0.8280  0.8044
  0.5009  0.5009  0.4845  0.3909  0.3909  0.2077  0.2077  0.1605  0.1605  0.0373
  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.36481974
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281928.06064838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.59611141
  PAW double counting   =     21558.71390775   -21608.49414396
  entropy T*S    EENTRO =        -0.01041627
  eigenvalues    EBANDS =     -3159.46319071
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.17370758 eV

  energy without entropy =     -474.16329131  energy(sigma->0) =     -474.16849944


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




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


    POTLOK:  cpu time      1.1409: real time      1.1488
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    133.4854: real time    134.6085
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.1664: real time      4.1975
    MIXING:  cpu time      0.0640: real time      0.0644
    --------------------------------------------
      LOOP:  cpu time    138.8639: real time    140.0264

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) : 0.4429620E+00  (-0.3720739E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0584604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.900697     -2.017915 electrons x Angstroem
 Tr[quadrupol]     -2846.013644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188676 eV
 added-field ion interaction         38.872739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18517E+00    rms(broyden)= 0.18514E+00
  rms(prec ) = 0.25905E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.2143  2.2143  1.5094  1.5094  1.2579  1.2579  1.0630  1.0630  0.8425  0.8425
  0.8567  0.7349  0.6542  0.3825  0.3825  0.2352  0.1982  0.1982  0.1759  0.1759
  0.0363  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.58744888
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281921.79370019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39813335
  PAW double counting   =     21558.61256604   -21608.38580793
  entropy T*S    EENTRO =        -0.00001766
  eigenvalues    EBANDS =     -3163.32922085
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.73074553 eV

  energy without entropy =     -473.73072786  energy(sigma->0) =     -473.73073670


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




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


    POTLOK:  cpu time      1.1449: real time      1.1517
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    121.4897: real time    122.5577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1369: real time      4.1666
    MIXING:  cpu time      0.0683: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time    126.8457: real time    127.9506

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.4399216E+00  (-0.1102226E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0575665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863017     -1.933497 electrons x Angstroem
 Tr[quadrupol]     -2846.157458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173220 eV
 added-field ion interaction         37.246520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22604E+00    rms(broyden)= 0.22604E+00
  rms(prec ) = 0.29204E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9061
  2.8547  2.8547  1.8904  1.8904  1.3749  1.3749  1.0796  1.0796  0.8328  0.8328
  0.7667  0.7667  0.6754  0.6754  0.3903  0.3903  0.2915  0.1961  0.1961  0.1767
  0.1767  0.0363  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.97668550
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281924.94360134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.44395942
  PAW double counting   =     21559.07864558   -21608.88900935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3159.01719976
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.17066711 eV

  energy without entropy =     -474.17066711  energy(sigma->0) =     -474.17066711


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




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


    POTLOK:  cpu time      1.1501: real time      1.1568
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    135.4522: real time    136.6329
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1256: real time      4.1550
    MIXING:  cpu time      0.0695: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time    140.8035: real time    142.0209

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.4824543E+00  (-0.2665583E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0718336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.830264     -1.860117 electrons x Angstroem
 Tr[quadrupol]     -2846.725633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160321 eV
 added-field ion interaction         35.832938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30073E+00    rms(broyden)= 0.30073E+00
  rms(prec ) = 0.35581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9088
  3.0755  3.0755  2.0091  2.0091  1.3369  1.3369  1.0568  1.0568  0.8312  0.8312
  0.7748  0.7748  0.6745  0.6745  0.3947  0.3947  0.4169  0.2673  0.1964  0.1964
  0.1767  0.1767  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.57600287
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281926.94888004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.14690648
  PAW double counting   =     21570.28203455   -21620.07804871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3155.81098942
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.65312144 eV

  energy without entropy =     -474.65312144  energy(sigma->0) =     -474.65312144


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




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


    POTLOK:  cpu time      1.1536: real time      1.1610
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    120.3852: real time    121.4102
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1375: real time      4.1686
    MIXING:  cpu time      0.0748: real time      0.0754
    --------------------------------------------
      LOOP:  cpu time    125.7572: real time    126.8213

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.2797480E+00  (-0.1109761E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0756402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.806054     -1.805878 electrons x Angstroem
 Tr[quadrupol]     -2846.899179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151108 eV
 added-field ion interaction         34.788095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32224E+00    rms(broyden)= 0.32224E+00
  rms(prec ) = 0.37546E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9340
  3.3444  3.3444  2.1437  2.1437  1.3131  1.3131  1.0211  1.0211  0.8391  0.8391
  0.7721  0.7721  0.6646  0.6646  0.6314  0.6314  0.3930  0.3930  0.2845  0.1963
  0.1963  0.1767  0.1767  0.0363  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.54037300
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281929.16572099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.11514467
  PAW double counting   =     21573.78796806   -21623.59644362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3152.79404337
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.93286942 eV

  energy without entropy =     -474.93286942  energy(sigma->0) =     -474.93286942


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




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


    POTLOK:  cpu time      1.1517: real time      1.1588
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    136.0133: real time    137.1603
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1350: real time      4.1657
    MIXING:  cpu time      0.0770: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time    141.3829: real time    142.5683

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) :-0.2155568E+00  (-0.1955866E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0778734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.784454     -1.757486 electrons x Angstroem
 Tr[quadrupol]     -2847.017450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143118 eV
 added-field ion interaction         33.855878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32865E+00    rms(broyden)= 0.32865E+00
  rms(prec ) = 0.38189E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0448
  4.4147  4.4147  2.2806  2.2806  1.2731  1.2731  1.0932  1.0932  1.0015  1.0015
  0.8037  0.8037  0.7690  0.7690  0.7179  0.7179  0.5706  0.3921  0.3921  0.1767
  0.1767  0.2815  0.1963  0.1963  0.0363  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.61614563
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281931.38897658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.11432197
  PAW double counting   =     21572.11744529   -21621.94268518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3149.84453021
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.14842624 eV

  energy without entropy =     -475.14842624  energy(sigma->0) =     -475.14842624


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




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


    POTLOK:  cpu time      1.1569: real time      1.1641
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time    146.9124: real time    148.1495
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      4.1238: real time      4.1580
    MIXING:  cpu time      0.0811: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time    152.2847: real time    153.5637

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.7550594E+00  (-0.8258956E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0862699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.713100     -1.597624 electrons x Angstroem
 Tr[quadrupol]     -2847.663787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118266 eV
 added-field ion interaction         30.776322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34517E+00    rms(broyden)= 0.34517E+00
  rms(prec ) = 0.39886E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1003
  5.0478  5.0478  2.1317  2.1317  1.3186  1.3186  1.1554  1.1554  1.2130  1.2130
  0.8537  0.8537  0.7595  0.7595  0.7868  0.7868  0.6447  0.6447  0.3923  0.3923
  0.2819  0.1963  0.1963  0.1767  0.1767  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.56144177
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281941.12925851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.11603130
  PAW double counting   =     21572.34218006   -21622.21286262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3137.76087047
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.90348563 eV

  energy without entropy =     -475.90348563  energy(sigma->0) =     -475.90348563


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




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


    POTLOK:  cpu time      1.1580: real time      1.1646
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    124.2818: real time    125.3191
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1236: real time      4.1552
    MIXING:  cpu time      0.0842: real time      0.0847
    --------------------------------------------
      LOOP:  cpu time    129.6535: real time    130.7295

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.3247510E+00  (-0.1228050E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0847351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.686252     -1.537474 electrons x Angstroem
 Tr[quadrupol]     -2848.650633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109528 eV
 added-field ion interaction         29.617597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36185E+00    rms(broyden)= 0.36185E+00
  rms(prec ) = 0.41481E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1076
  5.1197  5.1197  2.2740  2.2740  1.9092  1.3175  1.3175  1.0815  1.0815  0.8203
  0.8203  0.8599  0.8599  0.8441  0.8056  0.8056  0.6588  0.6588  0.3923  0.3923
  0.4977  0.2818  0.1963  0.1963  0.1767  0.1767  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.41145433
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281953.12376525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.18449862
  PAW double counting   =     21586.37211837   -21636.27123044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3124.98116510
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.22823663 eV

  energy without entropy =     -476.22823663  energy(sigma->0) =     -476.22823663


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




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


    POTLOK:  cpu time      1.1618: real time      1.1696
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    133.0440: real time    134.1593
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1284: real time      4.1601
    MIXING:  cpu time      0.0882: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time    138.4287: real time    139.5839

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.6865969E-02  (-0.6973293E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0840873 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.684583     -1.533734 electrons x Angstroem
 Tr[quadrupol]     -2849.840031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108996 eV
 added-field ion interaction         29.545561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36447E+00    rms(broyden)= 0.36447E+00
  rms(prec ) = 0.41735E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0975
  5.1098  5.1098  2.4700  2.1788  2.1788  1.3104  1.3104  1.0435  1.0435  0.8938
  0.8938  0.8356  0.8356  0.8107  0.8107  0.7365  0.7365  0.5963  0.3923  0.3923
  0.5182  0.5182  0.1767  0.1767  0.2819  0.1963  0.1963  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.33995097
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281965.81942862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.23167085
  PAW double counting   =     21595.00553785   -21644.92072436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3112.25196212
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23510260 eV

  energy without entropy =     -476.23510260  energy(sigma->0) =     -476.23510260


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




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


    POTLOK:  cpu time      1.1611: real time      1.1675
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    131.3242: real time    132.4698
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1197: real time      4.1487
    MIXING:  cpu time      0.0913: real time      0.0918
    --------------------------------------------
      LOOP:  cpu time    136.7028: real time    137.8843

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.7590729E-01  (-0.3819558E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0815731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.688309     -1.542082 electrons x Angstroem
 Tr[quadrupol]     -2850.889115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110186 eV
 added-field ion interaction         29.706367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35168E+00    rms(broyden)= 0.35168E+00
  rms(prec ) = 0.40572E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1150
  4.8425  4.8425  2.6231  2.6231  1.7388  1.7388  1.2198  1.2198  0.9996  0.9996
  1.0527  0.8693  0.8693  0.8617  0.8617  0.7608  0.7608  0.7399  0.7399  0.6002
  0.6002  0.3923  0.3923  0.2819  0.1963  0.1963  0.1767  0.1767  0.0363  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.49956718
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281977.32016675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32322457
  PAW double counting   =     21603.72315745   -21653.65237903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3100.91245156
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.15919531 eV

  energy without entropy =     -476.15919531  energy(sigma->0) =     -476.15919531


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




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


    POTLOK:  cpu time      1.1584: real time      1.1659
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    134.7465: real time    135.9259
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1387: real time      4.1686
    MIXING:  cpu time      0.0936: real time      0.0947
    --------------------------------------------
      LOOP:  cpu time    140.1432: real time    141.3612

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.3706095E+00  (-0.2137509E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0782384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.718936     -1.610699 electrons x Angstroem
 Tr[quadrupol]     -2851.815952

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120209 eV
 added-field ion interaction         31.028192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33548E+00    rms(broyden)= 0.33548E+00
  rms(prec ) = 0.39026E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1473
  4.3132  4.3132  2.9690  2.9690  2.4830  2.4830  1.2860  1.2860  1.0644  1.0644
  0.9073  0.9073  0.9679  0.7933  0.7933  0.8351  0.8351  0.7695  0.7695  0.6420
  0.6420  0.5871  0.3923  0.3923  0.1767  0.1767  0.2819  0.1963  0.1963  0.0373
  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.81136815
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281984.45291533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30480761
  PAW double counting   =     21604.44597834   -21654.35460600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3094.72307138
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.78858577 eV

  energy without entropy =     -475.78858577  energy(sigma->0) =     -475.78858577


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




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


    POTLOK:  cpu time      1.1597: real time      1.1664
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time    137.1632: real time    138.3158
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1272: real time      4.1556
    MIXING:  cpu time      0.0988: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time    142.5560: real time    143.7444

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) : 0.4040627E+00  (-0.3790039E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0751437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.751281     -1.683165 electrons x Angstroem
 Tr[quadrupol]     -2852.765666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131269 eV
 added-field ion interaction         32.424176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31705E+00    rms(broyden)= 0.31705E+00
  rms(prec ) = 0.37263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1896
  4.3143  4.3143  4.0108  4.0108  2.2710  1.8145  1.5738  1.2827  1.2827  1.0580
  1.0580  0.9126  0.9126  0.8818  0.8818  0.7394  0.7394  0.7474  0.7474  0.7034
  0.7034  0.6101  0.6101  0.3923  0.3923  0.1767  0.1767  0.2819  0.1963  0.1963
  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.19629164
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281992.24832602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34498475
  PAW double counting   =     21604.64835961   -21654.54184487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3087.96384096
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.38452302 eV

  energy without entropy =     -475.38452302  energy(sigma->0) =     -475.38452302


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




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


    POTLOK:  cpu time      1.1605: real time      1.1677
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time    132.6097: real time    133.7905
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.1348: real time      4.1653
    MIXING:  cpu time      0.1036: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time    138.0150: real time    139.2348

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) : 0.3115579E+00  (-0.4474844E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0716972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.775906     -1.738334 electrons x Angstroem
 Tr[quadrupol]     -2853.619745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140016 eV
 added-field ion interaction         33.486937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29805E+00    rms(broyden)= 0.29805E+00
  rms(prec ) = 0.35492E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1854
  4.2919  4.2919  4.1972  4.1972  2.1485  2.1485  1.2914  1.2914  1.3689  1.0513
  1.0513  0.9274  0.9274  0.9360  0.8975  0.7373  0.7373  0.7427  0.7427  0.7407
  0.7407  0.5983  0.5983  0.5764  0.3923  0.3923  0.1767  0.1767  0.2819  0.1963
  0.1963  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.25030689
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281999.80945947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.42544459
  PAW double counting   =     21605.13123592   -21655.02010353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3081.23024232
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.07296508 eV

  energy without entropy =     -475.07296508  energy(sigma->0) =     -475.07296508


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




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


    POTLOK:  cpu time      1.1577: real time      1.1655
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    127.0353: real time    128.1049
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1171: real time      4.1526
    MIXING:  cpu time      0.1072: real time      0.1081
    --------------------------------------------
      LOOP:  cpu time    132.4233: real time    133.5371

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) : 0.1763948E+00  (-0.1646974E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0715703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.792111     -1.774639 electrons x Angstroem
 Tr[quadrupol]     -2854.309597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145925 eV
 added-field ion interaction         34.186317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29489E+00    rms(broyden)= 0.29489E+00
  rms(prec ) = 0.35147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2871
  4.7317  4.7317  4.4287  4.4287  3.4975  2.3392  1.2606  1.2606  1.3175  1.3175
  1.3309  1.0755  1.0755  0.8511  0.8511  0.7809  0.7809  0.8013  0.8013  0.7614
  0.7614  0.7551  0.6579  0.6579  0.6194  0.3923  0.3923  0.1767  0.1767  0.2819
  0.1963  0.1963  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.94377705
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282004.81658865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.42245123
  PAW double counting   =     21601.89653034   -21651.77671072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3076.74588237
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.89657029 eV

  energy without entropy =     -474.89657029  energy(sigma->0) =     -474.89657029


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




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


    POTLOK:  cpu time      1.1574: real time      1.1656
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    148.3829: real time    149.6605
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1599: real time      4.1891
    MIXING:  cpu time      0.1120: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time    153.8186: real time    155.1342

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.5627767E+00  (-0.4038071E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.845084     -1.893321 electrons x Angstroem
 Tr[quadrupol]     -2856.771071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166096 eV
 added-field ion interaction         36.472576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28987E+00    rms(broyden)= 0.28987E+00
  rms(prec ) = 0.33940E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2657
  4.7687  4.7687  4.4080  4.0586  4.0586  2.3158  1.5555  1.2636  1.2636  1.2661
  1.2661  1.0697  1.0697  0.8688  0.8688  0.7738  0.7738  0.7892  0.7892  0.7552
  0.7552  0.7510  0.6545  0.6545  0.6186  0.3923  0.3923  0.1767  0.1767  0.2819
  0.1963  0.1963  0.0373  0.0363  0.2282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.20986585
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282024.48107519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.49141748
  PAW double counting   =     21598.70674514   -21648.56563238
  entropy T*S    EENTRO =        -0.00197270
  eigenvalues    EBANDS =     -3058.87299467
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.33379364 eV

  energy without entropy =     -474.33182094  energy(sigma->0) =     -474.33280729


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




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


    POTLOK:  cpu time      1.1592: real time      1.1660
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    114.9157: real time    115.8724
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1456: real time      4.1746
    MIXING:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time    120.3414: real time    121.3351

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.5276309E-01  (-0.3686396E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0606374 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848849     -1.901755 electrons x Angstroem
 Tr[quadrupol]     -2856.975958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167579 eV
 added-field ion interaction         36.635038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28426E+00    rms(broyden)= 0.28426E+00
  rms(prec ) = 0.32700E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2990
  7.5334  4.8855  4.8855  3.3292  3.3292  2.0272  2.0272  1.2745  1.2745  1.0967
  1.0967  1.1384  1.1384  0.8858  0.8858  0.7581  0.7581  0.8198  0.8198  0.7221
  0.7221  0.7277  0.7277  0.6403  0.6403  0.5919  0.3923  0.3923  0.1767  0.1767
  0.2819  0.1963  0.1963  0.1412  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.37084450
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282026.10359569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.49766163
  PAW double counting   =     21599.04544823   -21648.90222583
  entropy T*S    EENTRO =        -0.00271678
  eigenvalues    EBANDS =     -3057.36629945
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.28103055 eV

  energy without entropy =     -474.27831377  energy(sigma->0) =     -474.27967216


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




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


    POTLOK:  cpu time      1.1583: real time      1.1652
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    144.9998: real time    146.2104
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.1825: real time      4.2237
    MIXING:  cpu time      0.1186: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time    150.4659: real time    151.7253

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) : 0.7001395E-01  (-0.4784751E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0396952 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863468     -1.934507 electrons x Angstroem
 Tr[quadrupol]     -2857.726153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173401 eV
 added-field ion interaction         37.265979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33441E+00    rms(broyden)= 0.33440E+00
  rms(prec ) = 0.35151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2773
  7.6016  4.8760  4.8760  3.4266  3.4266  1.9970  1.9970  1.2625  1.2625  1.2442
  1.2442  1.0693  1.0693  0.8998  0.8998  0.7644  0.7644  0.8208  0.8208  0.7304
  0.7304  0.7349  0.7349  0.6460  0.6460  0.6049  0.3923  0.3923  0.1767  0.1767
  0.2819  0.1963  0.1963  0.1123  0.1123  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.99596418
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282033.05891774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54862036
  PAW double counting   =     21599.67148975   -21649.52727503
  entropy T*S    EENTRO =        -0.00305903
  eigenvalues    EBANDS =     -3051.01769192
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.21101660 eV

  energy without entropy =     -474.20795757  energy(sigma->0) =     -474.20948708


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




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


    POTLOK:  cpu time      1.1608: real time      1.1676
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    112.5127: real time    113.4936
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1740: real time      4.2060
    MIXING:  cpu time      0.1248: real time      0.1255
    --------------------------------------------
      LOOP:  cpu time    117.9787: real time    118.9991

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.5058544E-02  (-0.2002212E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0426693 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860198     -1.927182 electrons x Angstroem
 Tr[quadrupol]     -2857.917840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172090 eV
 added-field ion interaction         37.124864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32229E+00    rms(broyden)= 0.32229E+00
  rms(prec ) = 0.34217E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2472
  7.5750  4.8657  4.8657  3.4449  3.4449  1.9893  1.9893  1.2626  1.2626  1.2497
  1.2497  1.0678  1.0678  0.9013  0.9013  0.7645  0.7645  0.8202  0.8202  0.7320
  0.7320  0.7344  0.7344  0.6471  0.6471  0.6063  0.3923  0.3923  0.1767  0.1767
  0.2819  0.1963  0.1963  0.1453  0.1114  0.1114  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.85615952
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282034.20237757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.52269100
  PAW double counting   =     21600.50841138   -21650.36253243
  entropy T*S    EENTRO =        -0.00017934
  eigenvalues    EBANDS =     -3049.71810054
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.21607514 eV

  energy without entropy =     -474.21589580  energy(sigma->0) =     -474.21598547


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




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


    POTLOK:  cpu time      1.1601: real time      1.1671
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    131.0679: real time    132.1936
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.2078: real time      4.2379
    MIXING:  cpu time      0.1282: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time    136.5707: real time    137.7344

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.6808420E-02  (-0.1479913E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0423349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861160     -1.929336 electrons x Angstroem
 Tr[quadrupol]     -2857.945709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172475 eV
 added-field ion interaction         37.166370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32273E+00    rms(broyden)= 0.32273E+00
  rms(prec ) = 0.34243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2339
  7.7019  4.8658  4.8658  3.3997  3.3997  1.9940  1.9940  1.2598  1.2598  1.2323
  1.2323  1.0670  1.0670  0.9102  0.9102  0.7585  0.7585  0.8315  0.8315  0.7304
  0.7304  0.7444  0.7444  0.6448  0.6448  0.6054  0.3923  0.3923  0.3672  0.3672
  0.1767  0.1767  0.2819  0.1963  0.1963  0.1591  0.1591  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.89728098
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282034.41000279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.52399340
  PAW double counting   =     21600.51742273   -21650.37109948
  entropy T*S    EENTRO =        -0.00038245
  eigenvalues    EBANDS =     -3049.54633194
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.20926672 eV

  energy without entropy =     -474.20888427  energy(sigma->0) =     -474.20907549


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




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


    POTLOK:  cpu time      1.1600: real time      1.1671
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    128.1947: real time    129.2881
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.1815: real time      4.2115
    MIXING:  cpu time      0.1335: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time    133.6760: real time    134.8074

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.2200906E-01  (-0.6262767E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0423340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860604     -1.928092 electrons x Angstroem
 Tr[quadrupol]     -2858.052133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172253 eV
 added-field ion interaction         37.142396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31962E+00    rms(broyden)= 0.31962E+00
  rms(prec ) = 0.33945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2443
  6.2181  4.9049  4.9049  3.3664  3.3664  2.2553  2.2553  1.6176  1.6176  1.2530
  1.2530  1.0710  1.0710  1.0845  1.0845  0.8627  0.8627  0.8010  0.8010  0.8721
  0.7926  0.7926  0.7109  0.7109  0.3923  0.3923  0.6244  0.6244  0.5909  0.5909
  0.5525  0.1767  0.1767  0.2819  0.1963  0.1963  0.1871  0.1871  0.0363  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.87352942
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282034.95094531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.51538093
  PAW double counting   =     21600.54605307   -21650.39789610
  entropy T*S    EENTRO =        -0.00022706
  eigenvalues    EBANDS =     -3048.95300545
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.18725766 eV

  energy without entropy =     -474.18703060  energy(sigma->0) =     -474.18714413


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




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


    POTLOK:  cpu time      1.1704: real time      1.1768
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time    128.5532: real time    129.6749
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1644: real time      4.2015
    MIXING:  cpu time      0.1385: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time    134.0341: real time    135.2001

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) : 0.8625582E-01  (-0.9252676E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0450772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.854097     -1.913513 electrons x Angstroem
 Tr[quadrupol]     -2858.846929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169657 eV
 added-field ion interaction         36.861551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29931E+00    rms(broyden)= 0.29931E+00
  rms(prec ) = 0.32187E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2755
  5.5583  5.5583  4.9218  4.9218  2.8582  2.8582  2.3819  1.5793  1.5793  1.2671
  1.2671  1.0741  1.0741  1.1133  1.1133  0.9428  0.8674  0.8674  0.7757  0.7757
  0.7902  0.7596  0.7596  0.7258  0.7258  0.6272  0.6272  0.5980  0.3923  0.3923
  0.5320  0.5320  0.1767  0.1767  0.2819  0.1963  0.1963  0.1879  0.1879  0.0363
  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.59527906
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282039.83690717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.47232801
  PAW double counting   =     21601.91155449   -21651.75632862
  entropy T*S    EENTRO =        -0.00150397
  eigenvalues    EBANDS =     -3043.66527648
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.10100183 eV

  energy without entropy =     -474.09949786  energy(sigma->0) =     -474.10024985


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




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


    POTLOK:  cpu time      1.1615: real time      1.1684
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    117.6303: real time    118.6112
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1521: real time      4.1810
    MIXING:  cpu time      0.1438: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time    123.0943: real time    124.1117

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.6169337E-01  (-0.1057797E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0569109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848656     -1.901322 electrons x Angstroem
 Tr[quadrupol]     -2859.577451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167503 eV
 added-field ion interaction         36.626707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26465E+00    rms(broyden)= 0.26465E+00
  rms(prec ) = 0.30624E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2592
  6.6782  4.9477  4.9477  4.4847  3.0263  3.0263  2.3219  1.5256  1.5256  1.2407
  1.2407  1.1023  1.1023  0.9953  0.9953  0.9491  0.8650  0.8650  0.7761  0.7761
  0.3923  0.3923  0.7298  0.7298  0.7439  0.7152  0.7152  0.5979  0.5979  0.6225
  0.6225  0.5786  0.5786  0.1767  0.1767  0.2819  0.1963  0.1963  0.1878  0.1878
  0.0363  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.36258967
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282044.73569861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45568558
  PAW double counting   =     21604.18243787   -21654.02549035
  entropy T*S    EENTRO =        -0.00265208
  eigenvalues    EBANDS =     -3038.45603338
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.03930847 eV

  energy without entropy =     -474.03665639  energy(sigma->0) =     -474.03798243


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




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


    POTLOK:  cpu time      1.1641: real time      1.1711
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    122.3164: real time    123.3626
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1502: real time      4.1816
    MIXING:  cpu time      0.1489: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time    127.7864: real time    128.8719

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.4007178E-01  (-0.2380032E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0524892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.853326     -1.911787 electrons x Angstroem
 Tr[quadrupol]     -2859.765396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169351 eV
 added-field ion interaction         36.828297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26788E+00    rms(broyden)= 0.26788E+00
  rms(prec ) = 0.30273E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2444
  7.0302  4.9475  4.9475  4.1910  3.0116  3.0116  2.3351  1.4879  1.4879  1.2326
  1.2326  1.1755  1.1755  1.0337  1.0337  0.3408  0.8816  0.8816  0.9500  0.7821
  0.7821  0.3923  0.3923  0.7207  0.7207  0.7377  0.7377  0.7377  0.6228  0.6228
  0.6409  0.6409  0.5556  0.5556  0.1767  0.1767  0.2819  0.1963  0.1963  0.1878
  0.1878  0.0373  0.0363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.56233119
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282046.10869538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45928750
  PAW double counting   =     21604.70591593   -21654.54787378
  entropy T*S    EENTRO =        -0.00305707
  eigenvalues    EBANDS =     -3037.24699791
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.99923669 eV

  energy without entropy =     -473.99617962  energy(sigma->0) =     -473.99770816


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




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


    POTLOK:  cpu time      1.1607: real time      1.1677
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    119.0669: real time    120.1052
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      4.1677: real time      4.1969
    MIXING:  cpu time      0.1548: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time    124.5572: real time    125.6333

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.6164865E-02  (-0.3236726E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0532091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.853435     -1.912030 electrons x Angstroem
 Tr[quadrupol]     -2859.783025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169395 eV
 added-field ion interaction         36.832989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26597E+00    rms(broyden)= 0.26597E+00
  rms(prec ) = 0.30220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2362
  7.3144  4.9510  4.9510  3.8851  3.1045  3.1045  2.4325  1.4733  1.4733  1.2505
  1.2505  1.1281  1.1281  1.0215  1.0215  0.5346  0.5346  0.8837  0.8837  0.9196
  0.7788  0.7788  0.7185  0.7185  0.7386  0.7386  0.7188  0.7188  0.6382  0.6382
  0.6200  0.3923  0.3923  0.5392  0.5392  0.1767  0.1767  0.2819  0.1963  0.1963
  0.1878  0.1878  0.0363  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.56698001
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282046.19462906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45937134
  PAW double counting   =     21604.82528351   -21654.66714254
  entropy T*S    EENTRO =        -0.00295014
  eigenvalues    EBANDS =     -3037.15983778
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.99307182 eV

  energy without entropy =     -473.99012168  energy(sigma->0) =     -473.99159675


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




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


    POTLOK:  cpu time      1.1632: real time      1.1701
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    131.6073: real time    132.7429
       DOS:  cpu time      0.0007: real time      0.0009
    CHARGE:  cpu time      4.1628: real time      4.1930
    MIXING:  cpu time      0.1415: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    137.0811: real time    138.2550

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) : 0.8593222E-02  (-0.1679416E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0540890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.853463     -1.912093 electrons x Angstroem
 Tr[quadrupol]     -2859.908076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169406 eV
 added-field ion interaction         36.834192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26438E+00    rms(broyden)= 0.26438E+00
  rms(prec ) = 0.30222E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2481
  6.1182  4.8791  4.8791  3.4672  3.0738  3.0738  1.9254  1.3959  1.3959  1.3007
  1.3007  1.3303  1.3303  1.3585  1.0329  1.0329  0.1777  0.1777  0.3909  0.3909
  0.7975  0.7975  0.9440  0.7243  0.7243  0.7718  0.6574  0.6574  0.4656  0.4656
  0.5912  0.5912  0.5617  0.1939  0.1939  0.2945  0.1945  0.1945  0.0349  0.0349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.56817172
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282047.13359863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45908125
  PAW double counting   =     21606.11370750   -21655.95581803
  entropy T*S    EENTRO =        -0.00277130
  eigenvalues    EBANDS =     -3036.21310395
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.98447860 eV

  energy without entropy =     -473.98170730  energy(sigma->0) =     -473.98309295


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




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


    POTLOK:  cpu time      1.1616: real time      1.1683
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    136.4548: real time    137.6189
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2054: real time      4.2361
    MIXING:  cpu time      0.1389: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time    141.9670: real time    143.1694

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.2139331E+00  (-0.1284794E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0368897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874793     -1.959881 electrons x Angstroem
 Tr[quadrupol]     -2860.818043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177979 eV
 added-field ion interaction         37.754765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28217E+00    rms(broyden)= 0.28217E+00
  rms(prec ) = 0.30175E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2223
  5.9825  4.9002  4.9002  3.6065  3.0507  3.0507  1.8976  1.4391  1.4391  1.3146
  1.3146  1.3391  1.3391  1.3532  1.0361  1.0361  0.9719  0.1754  0.1754  0.7923
  0.7923  0.3926  0.3926  0.7242  0.7242  0.7703  0.6548  0.6548  0.4775  0.4775
  0.5659  0.5659  0.5772  0.2075  0.2075  0.0347  0.0511  0.0511  0.1948  0.1948
  0.2905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.48017153
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282053.81829824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.52746085
  PAW double counting   =     21612.78809199   -21662.62763811
  entropy T*S    EENTRO =        -0.00211881
  eigenvalues    EBANDS =     -3030.29806753
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.77054547 eV

  energy without entropy =     -473.76842666  energy(sigma->0) =     -473.76948607


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




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


    POTLOK:  cpu time      1.1602: real time      1.1670
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    115.6418: real time    116.6446
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      4.1952: real time      4.2300
    MIXING:  cpu time      0.1422: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    121.1478: real time    122.1935

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.2925955E-01  (-0.6296044E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0370126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875900     -1.962361 electrons x Angstroem
 Tr[quadrupol]     -2860.852600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178430 eV
 added-field ion interaction         37.802540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27480E+00    rms(broyden)= 0.27480E+00
  rms(prec ) = 0.29473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2153
  6.2418  4.9817  4.9817  3.4830  3.0554  3.0554  1.4880  1.4880  1.8062  1.5028
  1.5028  1.2847  1.1839  1.1839  1.0808  1.0808  0.2571  0.9425  0.7892  0.7892
  0.1789  0.1789  0.3894  0.3894  0.7294  0.7294  0.7743  0.6826  0.6826  0.5266
  0.5266  0.6113  0.5620  0.3824  0.3824  0.1970  0.1970  0.0349  0.0349  0.1957
  0.1957  0.2836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.52749535
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282053.84798463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.52761913
  PAW double counting   =     21613.10417473   -21662.94309653
  entropy T*S    EENTRO =        -0.00270742
  eigenvalues    EBANDS =     -3030.28663941
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.74128593 eV

  energy without entropy =     -473.73857851  energy(sigma->0) =     -473.73993222


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




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


    POTLOK:  cpu time      1.1586: real time      1.1670
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time    137.0364: real time    138.1986
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1997: real time      4.2292
    MIXING:  cpu time      0.1495: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time    142.5520: real time    143.7530

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.4670663E-01  (-0.1222523E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0353383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880888     -1.973535 electrons x Angstroem
 Tr[quadrupol]     -2861.156191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180468 eV
 added-field ion interaction         38.017811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26997E+00    rms(broyden)= 0.26997E+00
  rms(prec ) = 0.28944E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1996
  6.3588  5.0475  5.0475  3.3488  3.1037  3.1037  1.4197  1.4197  1.8528  0.6952
  1.4597  1.4597  1.3582  1.1649  1.1649  1.0421  1.0421  0.1718  0.1718  0.3893
  0.3893  0.7890  0.7890  0.9001  0.2791  0.2791  0.0350  0.0484  0.1169  0.1774
  0.1774  0.2022  0.2551  0.7284  0.7284  0.5259  0.5259  0.7650  0.6770  0.6770
  0.5460  0.5460  0.6035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.74072844
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282056.21266886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54481648
  PAW double counting   =     21613.26518965   -21663.10418726
  entropy T*S    EENTRO =        -0.00384048
  eigenvalues    EBANDS =     -3028.10447010
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.69457929 eV

  energy without entropy =     -473.69073881  energy(sigma->0) =     -473.69265905


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




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


    POTLOK:  cpu time      1.1612: real time      1.1681
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    117.9889: real time    119.0063
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.1875: real time      4.2177
    MIXING:  cpu time      0.1532: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time    123.4976: real time    124.5530

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.2327657E-01  (-0.1129330E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0354311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880808     -1.973356 electrons x Angstroem
 Tr[quadrupol]     -2861.204930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180435 eV
 added-field ion interaction         38.014362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26317E+00    rms(broyden)= 0.26317E+00
  rms(prec ) = 0.28304E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1996
  6.7495  4.9577  4.9577  3.2418  3.1555  3.1555  1.2608  1.4337  1.4337  1.6853
  1.6853  1.3885  1.3885  1.1765  1.1765  1.0487  1.0487  0.1764  0.1764  0.8986
  0.7765  0.7765  0.3930  0.3930  0.3296  0.3296  0.7711  0.7196  0.7196  0.6620
  0.6620  0.5923  0.5923  0.5924  0.4678  0.4678  0.1825  0.1825  0.0350  0.0421
  0.1940  0.1940  0.2569  0.2569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.73731209
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282056.32593267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54222890
  PAW double counting   =     21614.19206971   -21664.03109589
  entropy T*S    EENTRO =        -0.00453675
  eigenvalues    EBANDS =     -3027.96120097
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.67130272 eV

  energy without entropy =     -473.66676598  energy(sigma->0) =     -473.66903435


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




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


    POTLOK:  cpu time      1.1597: real time      1.1675
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    118.0937: real time    119.0871
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1781: real time      4.2107
    MIXING:  cpu time      0.1415: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    123.5793: real time    124.6142

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.3538842E-02  (-0.2854156E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0356409 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880631     -1.972960 electrons x Angstroem
 Tr[quadrupol]     -2861.209211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180363 eV
 added-field ion interaction         38.006724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26187E+00    rms(broyden)= 0.26187E+00
  rms(prec ) = 0.28188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1336
  5.0304  4.7494  4.7494  3.4355  3.4355  2.0127  2.0127  1.0729  1.4663  1.4663
  1.4993  1.2724  1.2724  0.9667  0.8609  0.8609  0.1826  0.1826  0.7606  0.7606
  0.7538  0.7538  0.4300  0.4300  0.5604  0.5604  0.5874  0.5092  0.5092  0.3334
  0.3334  0.2206  0.2206  0.2547  0.2547  0.2053  0.2053  0.0814  0.0557  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.72974696
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282056.28031868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54085950
  PAW double counting   =     21614.36119017   -21664.20018071
  entropy T*S    EENTRO =        -0.00466704
  eigenvalues    EBANDS =     -3027.99424691
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.66776388 eV

  energy without entropy =     -473.66309684  energy(sigma->0) =     -473.66543036


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




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


    POTLOK:  cpu time      1.1586: real time      1.1668
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    133.2182: real time    134.4281
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1980: real time      4.2273
    MIXING:  cpu time      0.1388: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time    138.7199: real time    139.9682

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) : 0.1635332E-01  (-0.1669080E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0354469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882272     -1.976636 electrons x Angstroem
 Tr[quadrupol]     -2861.145447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181035 eV
 added-field ion interaction         38.077535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26016E+00    rms(broyden)= 0.26016E+00
  rms(prec ) = 0.28007E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1078
  5.0063  4.7037  4.7037  3.4429  3.4429  1.4502  1.4502  1.8246  1.8246  1.4108
  1.3069  1.3069  0.5554  0.5554  1.0837  1.0837  0.8327  0.8327  0.7721  0.7721
  0.4294  0.4294  0.6609  0.6609  0.6061  0.6061  0.1049  0.2589  0.2589  0.4882
  0.4882  0.3967  0.3967  0.1939  0.1939  0.2439  0.2439  0.2202  0.0897  0.0524
  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.79988527
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282055.59365070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54040946
  PAW double counting   =     21614.54364448   -21664.38110294
  entropy T*S    EENTRO =        -0.00488524
  eigenvalues    EBANDS =     -3028.73556373
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.65141056 eV

  energy without entropy =     -473.64652532  energy(sigma->0) =     -473.64896794


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




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


    POTLOK:  cpu time      1.1615: real time      1.1683
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    125.9256: real time    126.9878
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1904: real time      4.2203
    MIXING:  cpu time      0.1446: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time    131.4284: real time    132.5288

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.6543877E-02  (-0.2399851E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0359892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881719     -1.975397 electrons x Angstroem
 Tr[quadrupol]     -2861.164199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180809 eV
 added-field ion interaction         38.053680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25681E+00    rms(broyden)= 0.25681E+00
  rms(prec ) = 0.27729E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1238
  5.0517  4.7864  4.7864  3.2331  3.2331  2.3848  1.9062  1.9062  1.4561  1.4561
  1.5232  1.2127  1.2127  0.5413  0.5413  0.9053  0.8325  0.8325  0.7638  0.7638
  0.7490  0.7490  0.7066  0.4257  0.4257  0.6004  0.6004  0.2828  0.2828  0.0738
  0.4790  0.4790  0.4084  0.4084  0.0348  0.0757  0.0757  0.1649  0.1649  0.2198
  0.2198  0.2426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.77625699
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282055.66382407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54057316
  PAW double counting   =     21615.03682533   -21664.87491730
  entropy T*S    EENTRO =        -0.00528818
  eigenvalues    EBANDS =     -3028.63434545
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.64486668 eV

  energy without entropy =     -473.63957850  energy(sigma->0) =     -473.64222259


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




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


    POTLOK:  cpu time      1.1606: real time      1.1678
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    134.1750: real time    135.3403
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.2037: real time      4.2345
    MIXING:  cpu time      0.1477: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time    139.6941: real time    140.8984

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.4336797E-01  (-0.8993371E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0346997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885992     -1.984970 electrons x Angstroem
 Tr[quadrupol]     -2861.333003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182565 eV
 added-field ion interaction         38.238080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25289E+00    rms(broyden)= 0.25289E+00
  rms(prec ) = 0.27277E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1228
  5.0659  4.7892  4.7892  3.2496  3.2496  2.3109  1.9636  1.9636  1.4692  1.4692
  1.5133  1.2117  1.2117  0.4646  0.4646  0.9521  0.9521  1.0078  0.8231  0.8231
  0.7521  0.7521  0.1352  0.4132  0.4132  0.3068  0.3068  0.4575  0.4575  0.6219
  0.6219  0.5830  0.5643  0.4765  0.4765  0.1894  0.1894  0.2603  0.2037  0.2037
  0.0587  0.0587  0.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.95889984
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282056.60157991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54421878
  PAW double counting   =     21616.20384439   -21666.04110471
  entropy T*S    EENTRO =        -0.00605147
  eigenvalues    EBANDS =     -3027.83957847
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.60149871 eV

  energy without entropy =     -473.59544725  energy(sigma->0) =     -473.59847298


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




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


    POTLOK:  cpu time      1.1584: real time      1.1659
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    112.1266: real time    113.1293
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1930: real time      4.2280
    MIXING:  cpu time      0.1551: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time    117.6396: real time    118.6857

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.2046101E-02  (-0.3779240E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0350196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885077     -1.982921 electrons x Angstroem
 Tr[quadrupol]     -2861.343100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182188 eV
 added-field ion interaction         38.198607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25139E+00    rms(broyden)= 0.25139E+00
  rms(prec ) = 0.27151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1299
  5.0861  4.7748  4.7748  3.2531  3.2531  2.3700  2.0980  2.0980  1.4729  1.4729
  0.9520  1.5265  1.2537  1.2537  1.0025  1.0025  0.9554  0.1970  0.1970  0.8230
  0.8230  0.7607  0.7607  0.4152  0.4152  0.3039  0.3039  0.5718  0.5718  0.6169
  0.6121  0.6121  0.5269  0.5269  0.4335  0.4335  0.1893  0.1893  0.2624  0.2060
  0.2060  0.0605  0.0605  0.0351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.91980416
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282056.73523626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54578272
  PAW double counting   =     21616.18714495   -21666.02467140
  entropy T*S    EENTRO =        -0.00618933
  eigenvalues    EBANDS =     -3027.67003249
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.60354482 eV

  energy without entropy =     -473.59735548  energy(sigma->0) =     -473.60045015


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




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


    POTLOK:  cpu time      1.1601: real time      1.1670
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    121.7541: real time    122.8164
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.1899: real time      4.2197
    MIXING:  cpu time      0.1420: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    127.2530: real time    128.3534

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.3430849E-02  (-0.3397141E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0350305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885266     -1.983344 electrons x Angstroem
 Tr[quadrupol]     -2861.341213

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182266 eV
 added-field ion interaction         38.206753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25077E+00    rms(broyden)= 0.25077E+00
  rms(prec ) = 0.27096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0384
  3.1322  2.9420  2.9420  2.9077  2.9077  2.5497  1.8063  1.8063  1.3574  1.3574
  1.4798  1.4798  1.4009  1.1129  1.1129  0.9621  0.8417  0.8417  0.7677  0.7677
  0.1612  0.1612  0.3753  0.3753  0.0228  0.0228  0.0536  0.2020  0.2020  0.1971
  0.2539  0.3578  0.3578  0.6079  0.6079  0.5905  0.5905  0.5280  0.6959  0.6959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.92787224
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282056.61565698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.54303082
  PAW double counting   =     21616.32418268   -21666.16146207
  entropy T*S    EENTRO =        -0.00620709
  eigenvalues    EBANDS =     -3027.79172640
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.60011397 eV

  energy without entropy =     -473.59390688  energy(sigma->0) =     -473.59701042


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




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


    POTLOK:  cpu time      1.1593: real time      1.1657
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    121.1586: real time    122.1729
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1625: real time      4.1905
    MIXING:  cpu time      0.1391: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time    126.6259: real time    127.6753

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.6546976E-01  (-0.2032848E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0425697 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887480     -1.988304 electrons x Angstroem
 Tr[quadrupol]     -2861.651111

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183179 eV
 added-field ion interaction         38.302308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25439E+00    rms(broyden)= 0.25439E+00
  rms(prec ) = 0.28157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0157
  3.2504  2.8831  2.8831  2.8875  2.8875  2.5803  1.3711  1.3711  1.5310  1.5310
  1.6289  1.6289  1.4038  1.4038  1.0228  0.8224  0.8224  0.8279  0.8279  0.7627
  0.7627  0.1523  0.1523  0.3185  0.3185  0.2297  0.2297  0.0265  0.0265  0.0652
  0.0652  0.1655  0.3888  0.3888  0.2650  0.5751  0.5751  0.7160  0.7160  0.5428
  0.6354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.02251489
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282057.07648044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.51237348
  PAW double counting   =     21617.47371478   -21667.30520791
  entropy T*S    EENTRO =        -0.00598173
  eigenvalues    EBANDS =     -3027.33543011
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.53464421 eV

  energy without entropy =     -473.52866248  energy(sigma->0) =     -473.53165334


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




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


    POTLOK:  cpu time      1.1599: real time      1.1668
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    112.1506: real time    113.0764
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      4.1631: real time      4.1924
    MIXING:  cpu time      0.1433: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time    117.6236: real time    118.5866

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.5870174E-03  (-0.4267996E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0434901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.887384     -1.988090 electrons x Angstroem
 Tr[quadrupol]     -2861.649510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183140 eV
 added-field ion interaction         38.298186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25296E+00    rms(broyden)= 0.25296E+00
  rms(prec ) = 0.28130E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0117
  3.6660  3.0098  3.0098  2.8412  2.8412  2.6917  1.8772  1.3272  1.3272  1.5530
  1.5530  1.3937  1.3937  1.1368  1.1368  0.8130  0.8130  0.7788  0.7788  0.7921
  0.7921  0.7348  0.7348  0.6714  0.5748  0.5748  0.5662  0.3849  0.3849  0.1396
  0.1396  0.2075  0.2075  0.3727  0.3727  0.0349  0.0349  0.0411  0.1801  0.1801
  0.1545  0.2725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.01843217
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282057.08931545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.51136126
  PAW double counting   =     21617.49015014   -21667.32144591
  entropy T*S    EENTRO =        -0.00594535
  eigenvalues    EBANDS =     -3027.31832092
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.53523122 eV

  energy without entropy =     -473.52928587  energy(sigma->0) =     -473.53225855


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




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


    POTLOK:  cpu time      1.1586: real time      1.1651
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    140.9189: real time    142.0960
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1664: real time      4.1938
    MIXING:  cpu time      0.1481: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time    146.3983: real time    147.6101

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.2383972E-01  (-0.8409799E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0403631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890731     -1.995588 electrons x Angstroem
 Tr[quadrupol]     -2861.700224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184524 eV
 added-field ion interaction         38.442633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25504E+00    rms(broyden)= 0.25504E+00
  rms(prec ) = 0.27868E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9965
  3.7014  2.8587  2.8587  2.8051  2.8051  2.7876  1.3950  1.3950  1.7941  1.6090
  1.6090  1.4753  1.4753  1.0637  1.0637  0.7994  0.7994  0.8202  0.8202  0.4525
  0.4525  0.7534  0.7534  0.7265  0.7265  0.2132  0.2132  0.6911  0.5472  0.5472
  0.3155  0.3155  0.4854  0.4072  0.4072  0.0607  0.0607  0.0610  0.0610  0.0197
  0.1215  0.2597  0.2597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.16149505
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282057.07995639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.50080213
  PAW double counting   =     21617.20190605   -21667.02983395
  entropy T*S    EENTRO =        -0.00598288
  eigenvalues    EBANDS =     -3027.43967435
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.51139150 eV

  energy without entropy =     -473.50540862  energy(sigma->0) =     -473.50840006


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




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


    POTLOK:  cpu time      1.1635: real time      1.1710
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    118.7880: real time    119.7899
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1689: real time      4.2158
    MIXING:  cpu time      0.1534: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time    124.2804: real time    125.3374

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.1028708E-01  (-0.2777609E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0382434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892598     -1.999771 electrons x Angstroem
 Tr[quadrupol]     -2861.800057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185298 eV
 added-field ion interaction         38.523205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25769E+00    rms(broyden)= 0.25769E+00
  rms(prec ) = 0.27877E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9927
  3.6314  2.9873  2.8872  2.8872  2.6412  2.6412  1.3834  1.3834  1.8160  1.6098
  1.6098  1.4482  1.4482  0.4255  1.0692  1.0692  0.6293  0.6293  0.7819  0.7819
  0.8588  0.8588  0.7293  0.7293  0.2692  0.2692  0.7308  0.7308  0.7036  0.0757
  0.3272  0.3272  0.5410  0.5410  0.4286  0.4286  0.4724  0.0306  0.0306  0.0714
  0.0714  0.1421  0.2752  0.2752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.24129266
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282057.96446096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.50676396
  PAW double counting   =     21616.95611935   -21666.78349217
  entropy T*S    EENTRO =        -0.00656345
  eigenvalues    EBANDS =     -3026.63061666
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.50110442 eV

  energy without entropy =     -473.49454097  energy(sigma->0) =     -473.49782270


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




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


    POTLOK:  cpu time      1.1587: real time      1.1647
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    114.8691: real time    115.8536
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.1760: real time      4.2051
    MIXING:  cpu time      0.1430: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    120.3538: real time    121.3742

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.6102849E-04  (-0.9184367E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0367498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893407     -2.001582 electrons x Angstroem
 Tr[quadrupol]     -2861.801328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185634 eV
 added-field ion interaction         38.558103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25913E+00    rms(broyden)= 0.25913E+00
  rms(prec ) = 0.27877E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9953
  2.7379  2.7379  2.7417  2.5020  2.2998  2.2998  2.2290  1.2802  1.2802  1.4193
  1.4193  1.3674  1.3674  0.8346  0.8346  0.3557  0.3557  0.9520  0.9520  0.8525
  0.8525  0.8977  0.0431  0.0431  0.1651  0.1651  0.2014  0.2014  0.3441  0.3441
  0.4493  0.4493  0.7273  0.7273  0.5975  0.5975  0.4638  0.4638  0.5918  0.6671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.27585505
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282058.07261451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.50968131
  PAW double counting   =     21616.72850484   -21666.55582592
  entropy T*S    EENTRO =        -0.00673822
  eigenvalues    EBANDS =     -3026.55988083
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.50116545 eV

  energy without entropy =     -473.49442723  energy(sigma->0) =     -473.49779634


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




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


    POTLOK:  cpu time      1.1472: real time      1.1533
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    130.9166: real time    131.9931
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1986: real time      4.2279
    MIXING:  cpu time      0.1370: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time    136.4059: real time    137.5191

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) : 0.2076064E+00  (-0.8065193E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9617077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.961953     -2.155153 electrons x Angstroem
 Tr[quadrupol]     -2854.780787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215212 eV
 added-field ion interaction         41.516466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45090E+00    rms(broyden)= 0.45089E+00
  rms(prec ) = 0.55975E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9866
  2.9090  2.9090  2.7336  2.5210  2.2928  2.2928  2.2313  1.2816  1.2816  1.5859
  1.5859  0.8070  0.8070  1.2645  0.4244  0.4244  1.0081  1.0081  1.0709  0.8637
  0.8637  0.0451  0.0815  0.0815  0.1228  0.1228  0.8070  0.8070  0.2364  0.2364
  0.3483  0.3483  0.4399  0.4399  0.6126  0.6126  0.6917  0.6917  0.5155  0.5155
  0.5289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       135.20463960
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281985.09159811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.14443238
  PAW double counting   =     21626.55604250   -21676.30701141
  entropy T*S    EENTRO =        -0.00744318
  eigenvalues    EBANDS =     -3101.97247364
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.29355902 eV

  energy without entropy =     -473.28611584  energy(sigma->0) =     -473.28983743


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




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


    POTLOK:  cpu time      1.1436: real time      1.1500
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    115.6298: real time    116.5912
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1457: real time      4.1737
    MIXING:  cpu time      0.1438: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    121.0693: real time    122.0662

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1272863E+00  (-0.3070933E+00)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0646919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925784     -2.074119 electrons x Angstroem
 Tr[quadrupol]     -2851.816531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199332 eV
 added-field ion interaction         39.955438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21933E+00    rms(broyden)= 0.21932E+00
  rms(prec ) = 0.28276E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9810
  2.9533  2.9533  2.7348  2.5208  2.2479  2.1306  2.1306  1.3489  1.3489  1.6005
  1.6005  1.3480  1.3480  0.7363  0.7363  0.3452  0.3452  1.1098  0.8968  0.8968
  0.6794  0.6794  0.0474  0.0739  0.0739  0.1727  0.1727  0.2413  0.2413  0.8100
  0.8100  0.4389  0.4389  0.2526  0.6880  0.6880  0.7144  0.7144  0.3922  0.3922
  0.5739  0.5739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.65949089
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281960.53415235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.05498188
  PAW double counting   =     21614.68274435   -21664.44211923
  entropy T*S    EENTRO =        -0.00000220
  eigenvalues    EBANDS =     -3125.02164148
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.42084530 eV

  energy without entropy =     -473.42084310  energy(sigma->0) =     -473.42084420


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




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


    POTLOK:  cpu time      1.1472: real time      1.1533
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    119.6070: real time    120.6020
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      4.1292: real time      4.1640
    MIXING:  cpu time      0.1488: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time    125.0382: real time    126.0750

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.3104455E+00  (-0.4260058E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0686225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894955     -2.005052 electrons x Angstroem
 Tr[quadrupol]     -2850.866381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186278 eV
 added-field ion interaction         38.624941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23671E+00    rms(broyden)= 0.23671E+00
  rms(prec ) = 0.29843E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0035
  2.9495  2.9495  2.6860  2.4989  2.3809  2.2464  2.2464  2.1030  1.3710  1.3710
  1.4634  1.4634  1.4868  0.6892  0.6892  0.3326  0.3326  0.9299  0.9299  1.0986
  0.8868  0.8868  0.8106  0.8106  0.1852  0.1852  0.0474  0.0829  0.0829  0.6258
  0.6258  0.2421  0.2421  0.4403  0.4403  0.3066  0.3066  0.3940  0.7986  0.5679
  0.5679  0.6977  0.6977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.34204880
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281950.61834234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.96212748
  PAW double counting   =     21623.10296621   -21672.87260147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3133.82734236
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.73129084 eV

  energy without entropy =     -473.73129084  energy(sigma->0) =     -473.73129084


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




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


    POTLOK:  cpu time      1.1477: real time      1.1540
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    125.5100: real time    126.5584
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1189: real time      4.1470
    MIXING:  cpu time      0.1540: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time    130.9366: real time    132.0203

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.1991305E+00  (-0.7538259E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0696817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865779     -1.939685 electrons x Angstroem
 Tr[quadrupol]     -2851.329043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174330 eV
 added-field ion interaction         37.365731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24540E+00    rms(broyden)= 0.24540E+00
  rms(prec ) = 0.30620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0218
  2.9788  2.9788  2.6136  2.6136  2.3691  2.3131  2.3131  2.0804  1.3538  1.3538
  1.5707  1.5707  1.0779  1.0779  1.3480  1.3480  1.1260  0.9115  0.9115  0.8575
  0.8575  0.1525  0.1525  0.2842  0.2842  0.0450  0.0882  0.0882  0.2041  0.2041
  0.6180  0.6180  0.3404  0.3404  0.4318  0.4318  0.7994  0.7390  0.7390  0.6822
  0.5029  0.5029  0.5294  0.5567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.09478626
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281955.35847287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.02191207
  PAW double counting   =     21625.35417802   -21675.14869304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3128.07398461
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.93042134 eV

  energy without entropy =     -473.93042134  energy(sigma->0) =     -473.93042134


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




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


    POTLOK:  cpu time      1.1531: real time      1.1598
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    123.7275: real time    124.7552
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1413: real time      4.1709
    MIXING:  cpu time      0.1402: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time    129.1683: real time    130.2332

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.5886360E-01  (-0.4997137E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0669475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.856783     -1.919530 electrons x Angstroem
 Tr[quadrupol]     -2851.732727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170726 eV
 added-field ion interaction         36.977466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24695E+00    rms(broyden)= 0.24695E+00
  rms(prec ) = 0.30769E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0083
  2.7132  2.7132  2.4406  2.4406  2.2469  2.2469  1.6144  1.6144  1.7454  1.7454
  1.7176  1.7176  1.0132  1.0132  0.9875  0.9875  0.8791  0.8791  0.6035  0.6035
  0.7796  0.7796  0.7096  0.7096  0.6100  0.6100  0.2801  0.2801  0.1436  0.1436
  0.0264  0.0881  0.3695  0.3695  0.5872  0.4458  0.4458  0.2918  0.3697  0.3697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.71012490
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281959.57840217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.07113777
  PAW double counting   =     21617.60524478   -21667.41478496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3123.56245809
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.98928494 eV

  energy without entropy =     -473.98928494  energy(sigma->0) =     -473.98928494


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




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


    POTLOK:  cpu time      1.1535: real time      1.1603
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    133.2808: real time    134.4045
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1369: real time      4.1642
    MIXING:  cpu time      0.1387: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time    138.7157: real time    139.8745

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.1140560E+00  (-0.1522133E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0656021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.850563     -1.905596 electrons x Angstroem
 Tr[quadrupol]     -2852.424339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168257 eV
 added-field ion interaction         36.709043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23238E+00    rms(broyden)= 0.23238E+00
  rms(prec ) = 0.29572E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0139
  2.7708  2.7708  2.4631  2.4631  2.0256  2.0256  2.0596  2.0596  1.6817  1.6817
  1.9251  1.4930  1.3233  0.6873  0.6873  0.9099  0.9099  0.9256  0.9256  0.8010
  0.8010  0.8105  0.8105  0.6648  0.6648  0.0153  0.1346  0.1346  0.2716  0.2716
  0.5959  0.5959  0.0799  0.4008  0.4008  0.3184  0.3184  0.2775  0.4154  0.4154
  0.5824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.44417169
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281957.38693705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.95301014
  PAW double counting   =     21622.56018358   -21672.34193468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3125.28357543
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.87522891 eV

  energy without entropy =     -473.87522891  energy(sigma->0) =     -473.87522891


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




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


    POTLOK:  cpu time      1.1621: real time      1.1682
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    113.3824: real time    114.2926
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      4.1375: real time      4.1702
    MIXING:  cpu time      0.1423: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    118.8304: real time    119.7802

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.5029337E-01  (-0.1528695E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0663774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.849700     -1.903662 electrons x Angstroem
 Tr[quadrupol]     -2853.315949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167915 eV
 added-field ion interaction         36.671785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21513E+00    rms(broyden)= 0.21513E+00
  rms(prec ) = 0.28207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0112
  2.7380  2.7380  2.4885  2.4112  1.6747  1.6747  2.1170  2.1170  1.9613  1.9613
  1.9125  1.5750  0.8784  0.8784  1.1205  1.1205  0.9121  0.9121  0.9445  0.9445
  0.5515  0.5515  0.7839  0.7839  0.2352  0.2352  0.0057  0.1483  0.1483  0.0626
  0.6805  0.6805  0.7297  0.3717  0.3717  0.2898  0.4731  0.4731  0.3945  0.3945
  0.4473  0.5791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.40725540
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281963.66038785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.02823448
  PAW double counting   =     21620.29658497   -21670.07854753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3118.99792784
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.82493554 eV

  energy without entropy =     -473.82493554  energy(sigma->0) =     -473.82493554


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




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


    POTLOK:  cpu time      1.1612: real time      1.1672
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    130.5197: real time    131.6097
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.1419: real time      4.1716
    MIXING:  cpu time      0.1492: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time    135.9785: real time    137.1050

 eigenvalue-minimisations  :  3872
 total energy-change (2. order) : 0.1679207E+00  (-0.6177239E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0517734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866533     -1.941374 electrons x Angstroem
 Tr[quadrupol]     -2854.430540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174634 eV
 added-field ion interaction         37.398251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18282E+00    rms(broyden)= 0.18282E+00
  rms(prec ) = 0.23305E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9959
  2.7445  2.7445  2.4878  2.4075  2.1069  2.1069  1.9560  1.9560  1.5331  1.5331
  1.8362  1.8362  0.9163  0.9163  1.1051  1.1051  0.9133  0.9133  0.9491  0.9491
  0.5689  0.5689  0.8377  0.8377  0.1653  0.1653  0.2153  0.2153  0.0539  0.0539
  0.6772  0.6772  0.7334  0.1303  0.3408  0.3408  0.2964  0.6228  0.4035  0.4978
  0.4978  0.4529  0.4529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.12700276
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281973.48956712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.16865856
  PAW double counting   =     21618.02643715   -21667.81077309
  entropy T*S    EENTRO =        -0.00236067
  eigenvalues    EBANDS =     -3109.85626527
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.65701484 eV

  energy without entropy =     -473.65465417  energy(sigma->0) =     -473.65583451


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




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


    POTLOK:  cpu time      1.1584: real time      1.1648
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    114.3741: real time    115.2900
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      4.1511: real time      4.1797
    MIXING:  cpu time      0.1543: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time    119.8442: real time    120.7967

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.8031726E-01  (-0.2035285E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0506112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880030     -1.971612 electrons x Angstroem
 Tr[quadrupol]     -2854.121227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180116 eV
 added-field ion interaction         37.980766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17796E+00    rms(broyden)= 0.17796E+00
  rms(prec ) = 0.22718E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9913
  2.7382  2.7382  2.4442  2.3338  2.1834  2.1834  1.9987  1.9987  1.8229  1.8229
  1.4617  1.4617  0.9728  0.9728  1.0817  1.0817  0.9563  0.9563  0.6622  0.6622
  0.9515  0.9515  0.3334  0.3334  0.7563  0.7563  0.7665  0.6594  0.6594  0.6168
  0.5840  0.5840  0.4697  0.4697  0.3457  0.3457  0.1925  0.1925  0.0197  0.0508
  0.2236  0.2236  0.2797  0.3179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.70403519
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281972.32762874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.21236527
  PAW double counting   =     21617.48784209   -21667.27410624
  entropy T*S    EENTRO =        -0.00377436
  eigenvalues    EBANDS =     -3111.55528363
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.57669758 eV

  energy without entropy =     -473.57292323  energy(sigma->0) =     -473.57481040


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




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


    POTLOK:  cpu time      1.1570: real time      1.1635
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    123.9610: real time    124.9653
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      4.1548: real time      4.1819
    MIXING:  cpu time      0.1426: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    129.4238: real time    130.4625

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.9963029E-01  (-0.2862888E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0518183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.889575     -1.992997 electrons x Angstroem
 Tr[quadrupol]     -2854.325632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184045 eV
 added-field ion interaction         38.392710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17545E+00    rms(broyden)= 0.17545E+00
  rms(prec ) = 0.22899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0080
  2.9032  2.9032  2.2987  2.2987  2.2020  2.2020  1.9668  1.9668  1.5660  1.5660
  1.6782  1.5110  1.1626  1.1626  1.0766  1.0766  0.7899  0.7899  0.9034  0.4918
  0.4918  0.0211  0.1409  0.1409  0.2332  0.2332  0.3156  0.3156  0.1343  0.7322
  0.7322  0.5850  0.5850  0.2795  0.2795  0.3294  0.6178  0.6178  0.4784  0.5404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.11205080
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281974.98726946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.19659903
  PAW double counting   =     21615.95101455   -21665.73298433
  entropy T*S    EENTRO =        -0.00385377
  eigenvalues    EBANDS =     -3109.19247695
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.47706729 eV

  energy without entropy =     -473.47321351  energy(sigma->0) =     -473.47514040


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




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


    POTLOK:  cpu time      1.1589: real time      1.1651
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    130.1744: real time    131.2185
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2141: real time      4.2433
    MIXING:  cpu time      0.1382: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time    135.6921: real time    136.7724

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) :-0.4398316E+00  (-0.1910532E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9449738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.928179     -2.079487 electrons x Angstroem
 Tr[quadrupol]     -2855.689539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200365 eV
 added-field ion interaction         40.058836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10519E+01    rms(broyden)= 0.10519E+01
  rms(prec ) = 0.12391E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9939
  2.7917  2.7917  1.7901  1.7901  2.3255  2.3255  2.2597  2.0164  2.0164  1.7786
  1.7786  1.5818  1.1082  1.1082  1.0949  1.0949  0.7939  0.7939  0.9560  0.5318
  0.5318  0.2908  0.2908  0.1516  0.1516  0.0204  0.0204  0.1100  0.7602  0.7602
  0.3187  0.3187  0.5807  0.5807  0.2627  0.6296  0.5281  0.5281  0.4020  0.4700
  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.76185614
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281986.94892407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34354232
  PAW double counting   =     21607.16730797   -21656.94080942
  entropy T*S    EENTRO =        -0.00957701
  eigenvalues    EBANDS =     -3099.47014762
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.91689886 eV

  energy without entropy =     -473.90732184  energy(sigma->0) =     -473.91211035


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




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


    POTLOK:  cpu time      1.1555: real time      1.1616
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    119.6744: real time    120.6403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1320: real time      4.1587
    MIXING:  cpu time      0.1436: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    125.1121: real time    126.1117

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.5985923E+00  (-0.1293474E+00)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0487196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910899     -2.040772 electrons x Angstroem
 Tr[quadrupol]     -2854.772533

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192974 eV
 added-field ion interaction         39.313041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17917E+00    rms(broyden)= 0.17916E+00
  rms(prec ) = 0.22754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9828
  2.8373  2.8373  1.7818  1.7818  2.2537  2.2147  2.2147  2.0002  2.0002  1.7904
  1.7904  1.5688  1.1793  1.1793  1.0793  1.0793  0.7766  0.7766  0.9443  0.5827
  0.5827  0.7660  0.7660  0.6195  0.6195  0.3200  0.3200  0.1645  0.1645  0.0215
  0.0215  0.6213  0.6213  0.4873  0.4873  0.0993  0.3020  0.3020  0.4806  0.2641
  0.2641  0.3136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.02345230
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281982.92140780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30309396
  PAW double counting   =     21604.90773219   -21654.69583806
  entropy T*S    EENTRO =        -0.00329876
  eigenvalues    EBANDS =     -3102.11189322
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.31830655 eV

  energy without entropy =     -473.31500779  energy(sigma->0) =     -473.31665717


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




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


    POTLOK:  cpu time      1.1585: real time      1.1645
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    123.8950: real time    124.9089
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2018: real time      4.2356
    MIXING:  cpu time      0.1486: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time    129.4102: real time    130.4647

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.4073372E+00  (-0.9515871E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9240729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.945849     -2.119075 electrons x Angstroem
 Tr[quadrupol]     -2857.345492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208067 eV
 added-field ion interaction         40.821449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89304E+00    rms(broyden)= 0.89304E+00
  rms(prec ) = 0.10900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9714
  3.2301  2.6915  1.8017  1.8017  2.2604  2.2430  2.2430  1.9919  1.9919  1.8129
  1.8129  1.5619  1.1376  1.1376  1.1330  1.1330  0.7839  0.7839  0.9466  0.5793
  0.5793  0.7863  0.7863  0.3412  0.3412  0.5948  0.5948  0.6231  0.6231  0.4968
  0.4968  0.1637  0.1637  0.0193  0.0314  0.0089  0.1000  0.3029  0.3029  0.2717
  0.2717  0.3204  0.4716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.51676738
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282004.91226634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.44618416
  PAW double counting   =     21606.97485083   -21656.75869580
  entropy T*S    EENTRO =        -0.00489673
  eigenvalues    EBANDS =     -3082.16744006
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.72564372 eV

  energy without entropy =     -473.72074699  energy(sigma->0) =     -473.72319536


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




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


    POTLOK:  cpu time      1.1570: real time      1.1654
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time    112.3608: real time    113.2803
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.2045: real time      4.2333
    MIXING:  cpu time      0.1538: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time    117.8825: real time    118.8403

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.6146704E-01  (-0.3026671E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9200087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.943199     -2.113136 electrons x Angstroem
 Tr[quadrupol]     -2858.211095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206902 eV
 added-field ion interaction         40.707045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91958E+00    rms(broyden)= 0.91958E+00
  rms(prec ) = 0.11274E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9502
  3.2172  2.6144  1.8135  1.8135  2.1817  2.1817  2.2380  2.2380  2.0390  1.7563
  1.7563  1.3445  1.1388  1.1388  1.1656  1.1656  0.7921  0.7921  1.0178  0.5819
  0.5819  0.8125  0.8125  0.6250  0.6250  0.5812  0.5812  0.5059  0.5059  0.3279
  0.3279  0.0473  0.0473  0.1648  0.1648  0.0115  0.0334  0.1042  0.3207  0.3207
  0.2623  0.2623  0.3192  0.4752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.40352812
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282012.32699763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.46414073
  PAW double counting   =     21608.65580169   -21658.44223459
  entropy T*S    EENTRO =        -0.00548966
  eigenvalues    EBANDS =     -3074.71571225
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.78711076 eV

  energy without entropy =     -473.78162110  energy(sigma->0) =     -473.78436593


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




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


    POTLOK:  cpu time      1.1596: real time      1.1659
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    123.9239: real time    124.9169
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2149: real time      4.2431
    MIXING:  cpu time      0.1407: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    129.4454: real time    130.4738

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.2877653E+00  (-0.4054196E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9459084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.933535     -2.091486 electrons x Angstroem
 Tr[quadrupol]     -2857.896301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202684 eV
 added-field ion interaction         40.289991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72687E+00    rms(broyden)= 0.72687E+00
  rms(prec ) = 0.87035E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9208
  2.9503  1.9947  1.9947  2.3866  2.3866  2.1903  2.1903  2.0326  1.5319  1.5319
  1.4988  1.4988  1.0106  1.0106  1.0555  1.0555  0.8007  0.5423  0.5423  0.7000
  0.7000  0.5492  0.5492  0.5477  0.5255  0.5255  0.2788  0.2788  0.0887  0.0887
  0.1494  0.1494  0.0054  0.0362  0.0711  0.3242  0.3242  0.2309  0.2309  0.2724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.99069213
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282009.59745444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.43743676
  PAW double counting   =     21610.72640099   -21660.51565346
  entropy T*S    EENTRO =        -0.01088819
  eigenvalues    EBANDS =     -3076.70973211
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.49934549 eV

  energy without entropy =     -473.48845730  energy(sigma->0) =     -473.49390139


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




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


    POTLOK:  cpu time      1.1583: real time      1.1647
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    127.1546: real time    128.1629
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.2155: real time      4.2433
    MIXING:  cpu time      0.1390: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time    132.6741: real time    133.7178

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) : 0.4346799E-01  (-0.4803634E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9551241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926815     -2.076430 electrons x Angstroem
 Tr[quadrupol]     -2857.896065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199777 eV
 added-field ion interaction         39.999951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62811E+00    rms(broyden)= 0.62811E+00
  rms(prec ) = 0.75067E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9132
  3.0098  1.8821  1.8821  2.3774  2.3774  2.1980  2.1980  2.0063  1.7921  1.7921
  1.0377  1.0377  1.3204  1.3204  1.1465  0.8871  0.8871  0.5663  0.5663  0.6362
  0.6362  0.5240  0.5240  0.6331  0.6331  0.5939  0.3481  0.3481  0.3750  0.3750
  0.2608  0.2608  0.2629  0.1227  0.1227  0.1557  0.1557  0.0209  0.0444  0.0444
  0.0779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.70356019
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282008.71555726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.42884456
  PAW double counting   =     21605.30250891   -21655.08868516
  entropy T*S    EENTRO =        -0.01245643
  eigenvalues    EBANDS =     -3077.25394516
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.45587750 eV

  energy without entropy =     -473.44342108  energy(sigma->0) =     -473.44964929


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




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


    POTLOK:  cpu time      1.1566: real time      1.1636
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    110.2430: real time    111.1553
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.2067: real time      4.2338
    MIXING:  cpu time      0.1434: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    115.7565: real time    116.7036

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.6451627E-01  (-0.2747915E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9589857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926612     -2.075975 electrons x Angstroem
 Tr[quadrupol]     -2858.438103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199689 eV
 added-field ion interaction         39.991188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53861E+00    rms(broyden)= 0.53861E+00
  rms(prec ) = 0.64247E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9020
  3.0035  2.3998  2.3327  2.3327  1.8850  1.8850  2.1620  1.9735  1.7245  1.7245
  1.1494  1.1494  1.3280  1.3280  1.1188  0.9746  0.9746  0.5530  0.5530  0.6186
  0.6186  0.6358  0.6129  0.6129  0.5037  0.5037  0.3644  0.3644  0.3976  0.3976
  0.1613  0.1613  0.1626  0.1626  0.0458  0.0458  0.0661  0.0661  0.0298  0.2662
  0.2662  0.2681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.69488470
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282013.54039628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.41791151
  PAW double counting   =     21601.75968124   -21651.54619804
  entropy T*S    EENTRO =        -0.00924299
  eigenvalues    EBANDS =     -3072.34785419
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.39136123 eV

  energy without entropy =     -473.38211824  energy(sigma->0) =     -473.38673973


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




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


    POTLOK:  cpu time      1.1579: real time      1.1640
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    117.7466: real time    118.6763
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.2032: real time      4.2368
    MIXING:  cpu time      0.1483: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time    123.2628: real time    124.2332

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1867276E-01  (-0.2643376E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9550667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925985     -2.074570 electrons x Angstroem
 Tr[quadrupol]     -2858.994305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199419 eV
 added-field ion interaction         39.964113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57349E+00    rms(broyden)= 0.57349E+00
  rms(prec ) = 0.68682E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9044
  2.9307  2.4965  2.4965  2.1406  2.1406  2.1681  1.9734  1.7999  1.7999  1.1778
  1.1778  1.4150  1.4150  1.2532  1.2532  0.9206  0.9206  0.6561  0.6561  0.4102
  0.4102  0.6826  0.6826  0.6767  0.6767  0.6074  0.4353  0.4353  0.4274  0.4274
  0.4195  0.2538  0.2538  0.3023  0.2525  0.1395  0.1395  0.0459  0.0459  0.1399
  0.1399  0.0295  0.0639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.66807956
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282017.69464971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.40237726
  PAW double counting   =     21604.48554145   -21654.27080887
  entropy T*S    EENTRO =        -0.01118579
  eigenvalues    EBANDS =     -3068.16924072
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.41003399 eV

  energy without entropy =     -473.39884820  energy(sigma->0) =     -473.40444109


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




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


    POTLOK:  cpu time      1.1569: real time      1.1647
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    119.5699: real time    120.5278
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      4.1946: real time      4.2243
    MIXING:  cpu time      0.1544: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time    125.0829: real time    126.0792

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.9497767E-01  (-0.9240557E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9387061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931258     -2.086383 electrons x Angstroem
 Tr[quadrupol]     -2858.691431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201696 eV
 added-field ion interaction         40.191693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75636E+00    rms(broyden)= 0.75636E+00
  rms(prec ) = 0.91860E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8985
  2.8499  2.8499  2.3791  2.1487  2.1487  2.1907  1.8746  1.8746  1.9726  1.1253
  1.1253  1.3524  1.3524  1.2900  1.2900  0.7316  0.7316  0.9116  0.9116  0.3624
  0.3624  0.5370  0.5370  0.6602  0.6602  0.6953  0.6953  0.4591  0.4591  0.5629
  0.4451  0.3564  0.3564  0.2372  0.2372  0.2760  0.1336  0.1336  0.0650  0.0650
  0.0896  0.0056  0.0056  0.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.89338242
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282014.76246115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.42150779
  PAW double counting   =     21601.06191276   -21650.84590614
  entropy T*S    EENTRO =        -0.00904330
  eigenvalues    EBANDS =     -3071.44425688
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.50501166 eV

  energy without entropy =     -473.49596836  energy(sigma->0) =     -473.50049001


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.1565: real time      1.1638
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    110.6617: real time    111.5582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1966: real time      4.2237
    MIXING:  cpu time      0.1413: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    116.1628: real time    117.0945

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1450327E-01  (-0.6082898E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9401609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931183     -2.086217 electrons x Angstroem
 Tr[quadrupol]     -2858.675174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201664 eV
 added-field ion interaction         40.188481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73798E+00    rms(broyden)= 0.73798E+00
  rms(prec ) = 0.89570E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8887
  2.5634  2.3836  2.3836  2.0344  2.0344  2.3553  2.1187  1.9925  1.9925  1.3335
  1.3335  1.0344  1.0344  1.0841  1.0841  0.9221  0.7789  0.7789  0.5400  0.5400
  0.5595  0.5595  0.4805  0.4805  0.2944  0.2944  0.4925  0.1402  0.1402  0.4067
  0.3133  0.3133  0.2567  0.1332  0.1332  0.0968  0.0072  0.0430  0.0430  0.0361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.89020247
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282014.65530283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.41901981
  PAW double counting   =     21601.26718053   -21651.05119973
  entropy T*S    EENTRO =        -0.00978603
  eigenvalues    EBANDS =     -3071.53047544
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.49050839 eV

  energy without entropy =     -473.48072236  energy(sigma->0) =     -473.48561538


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.1575: real time      1.1639
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    131.3001: real time    132.3546
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1485: real time      4.1787
    MIXING:  cpu time      0.1392: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time    136.7514: real time    137.8432

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) : 0.1688752E+00  (-0.4101200E+00)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0515902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907146     -2.032364 electrons x Angstroem
 Tr[quadrupol]     -2855.574062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191387 eV
 added-field ion interaction         39.151068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18886E+00    rms(broyden)= 0.18884E+00
  rms(prec ) = 0.24573E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9004
  2.5679  2.3484  2.3484  2.3697  1.9909  1.9909  2.1494  2.1494  2.0731  1.4763
  1.4763  1.2832  1.2832  1.1150  1.0017  0.7972  0.7972  0.5867  0.5867  0.7545
  0.5110  0.5110  0.5536  0.5536  0.5852  0.5080  0.1819  0.1819  0.2069  0.2069
  0.3859  0.3235  0.3235  0.2503  0.1275  0.1275  0.0982  0.0091  0.0426  0.0426
  0.0383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.86306614
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -281989.82645914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.28934689
  PAW double counting   =     21602.07945641   -21651.86949141
  entropy T*S    EENTRO =        -0.00253634
  eigenvalues    EBANDS =     -3095.03486856
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.32163318 eV

  energy without entropy =     -473.31909684  energy(sigma->0) =     -473.32036501


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.1553: real time      1.1651
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    117.2657: real time    118.2247
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2056: real time      4.2340
    MIXING:  cpu time      0.1443: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    122.7773: real time    123.7755

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1117314E+00  (-0.3178605E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0149642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926232     -2.075123 electrons x Angstroem
 Tr[quadrupol]     -2857.396529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199525 eV
 added-field ion interaction         39.974779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23819E+00    rms(broyden)= 0.23819E+00
  rms(prec ) = 0.24556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8887
  2.5967  2.4100  2.4100  2.3830  2.0012  2.0012  2.1506  2.1506  2.0607  1.4644
  1.4644  1.3773  1.3773  1.1118  0.9985  0.8010  0.8010  0.5745  0.5745  0.7533
  0.5310  0.5310  0.5519  0.5519  0.5747  0.1794  0.1794  0.4523  0.4523  0.2267
  0.2267  0.2825  0.2825  0.2358  0.1788  0.1788  0.0972  0.0408  0.0408  0.0396
  0.0137  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.67863926
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282005.24188817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33691263
  PAW double counting   =     21604.19733302   -21653.98255767
  entropy T*S    EENTRO =        -0.00964093
  eigenvalues    EBANDS =     -3080.36855271
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.20990175 eV

  energy without entropy =     -473.20026082  energy(sigma->0) =     -473.20508129


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.1579: real time      1.1636
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time    123.2702: real time    124.2626
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1885: real time      4.2213
    MIXING:  cpu time      0.1487: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time    128.7722: real time    129.8040

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1106995E-01  (-0.7200995E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0107189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925529     -2.073548 electrons x Angstroem
 Tr[quadrupol]     -2857.740062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199222 eV
 added-field ion interaction         39.944432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24779E+00    rms(broyden)= 0.24779E+00
  rms(prec ) = 0.25660E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8861
  2.4147  2.4147  2.5128  2.4238  2.0447  2.0447  2.1164  2.1164  2.0518  1.5032
  1.5032  1.4232  1.4232  1.1211  0.9769  0.9769  0.8174  0.5867  0.5867  0.6698
  0.6698  0.6081  0.6081  0.5517  0.5517  0.2450  0.2450  0.1403  0.1403  0.4012
  0.4012  0.2854  0.2854  0.3478  0.2614  0.2614  0.0866  0.0866  0.0421  0.0421
  0.0648  0.0233  0.0233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.64859474
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282008.61385089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34711295
  PAW double counting   =     21604.24239069   -21654.02814424
  entropy T*S    EENTRO =        -0.01099948
  eigenvalues    EBANDS =     -3076.96378840
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.19883180 eV

  energy without entropy =     -473.18783232  energy(sigma->0) =     -473.19333206


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.1633: real time      1.1696
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time    111.4334: real time    112.3405
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2133: real time      4.2402
    MIXING:  cpu time      0.1532: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time    116.9696: real time    117.9109

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1372342E-02  (-0.1527881E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0273632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923077     -2.068054 electrons x Angstroem
 Tr[quadrupol]     -2857.590859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198168 eV
 added-field ion interaction         39.838604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20093E+00    rms(broyden)= 0.20093E+00
  rms(prec ) = 0.21457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8826
  2.5271  2.5271  2.4029  2.4029  2.1226  2.1226  2.0619  2.0619  1.9832  1.4319
  1.4319  1.4830  1.4830  1.1188  0.9992  0.9992  0.8506  0.8506  0.5934  0.5934
  0.6203  0.6203  0.3448  0.3448  0.6314  0.5688  0.5688  0.1582  0.1582  0.2994
  0.2994  0.4227  0.3662  0.3662  0.2617  0.2617  0.1012  0.1012  0.0906  0.0543
  0.0543  0.0377  0.0377  0.0163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.54382126
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282007.56387229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35126344
  PAW double counting   =     21603.60105447   -21653.38805892
  entropy T*S    EENTRO =        -0.00534376
  eigenvalues    EBANDS =     -3077.91617649
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.19745946 eV

  energy without entropy =     -473.19211570  energy(sigma->0) =     -473.19478758


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.1597: real time      1.1658
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    121.9768: real time    122.9526
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2102: real time      4.2379
    MIXING:  cpu time      0.1412: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    127.4945: real time    128.5050

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.3742181E-02  (-0.2484864E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0053284 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924406     -2.071032 electrons x Angstroem
 Tr[quadrupol]     -2858.091478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198739 eV
 added-field ion interaction         39.895962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26760E+00    rms(broyden)= 0.26760E+00
  rms(prec ) = 0.28022E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8728
  2.6890  2.0385  2.0385  2.2398  2.2398  2.2354  2.0765  2.0765  1.5219  1.5219
  1.6249  1.6249  0.9628  0.9367  0.9367  0.6759  0.6759  0.7057  0.7057  0.5755
  0.5755  0.4737  0.4737  0.5140  0.5140  0.3286  0.3286  0.3606  0.1563  0.1563
  0.2595  0.1584  0.0981  0.0981  0.1155  0.0546  0.0546  0.0025  0.0636  0.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.60060828
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282011.62693346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37249316
  PAW double counting   =     21599.85112125   -21649.63727389
  entropy T*S    EENTRO =        -0.01226023
  eigenvalues    EBANDS =     -3073.92132523
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.19371728 eV

  energy without entropy =     -473.18145705  energy(sigma->0) =     -473.18758716


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.1558: real time      1.1625
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    118.8008: real time    119.7807
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1896: real time      4.2178
    MIXING:  cpu time      0.1396: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time    124.2922: real time    125.3083

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.4302659E-01  (-0.1329338E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0247440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921774     -2.065136 electrons x Angstroem
 Tr[quadrupol]     -2858.049786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197609 eV
 added-field ion interaction         39.782377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12989E+00    rms(broyden)= 0.12989E+00
  rms(prec ) = 0.13770E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8672
  2.2072  2.2072  2.7205  2.1940  2.1940  2.2508  2.0363  2.0363  1.8231  1.8231
  1.3180  1.3180  1.0834  1.0834  0.8182  0.8182  0.6193  0.6193  0.5403  0.5403
  0.6685  0.5342  0.5342  0.5418  0.5418  0.3210  0.3210  0.1506  0.1506  0.3419
  0.3419  0.2261  0.0847  0.0847  0.0323  0.0323  0.0249  0.0496  0.0877  0.0877
  0.1474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.48815372
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282010.49777501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38082132
  PAW double counting   =     21596.46936942   -21646.25038020
  entropy T*S    EENTRO =        -0.01125338
  eigenvalues    EBANDS =     -3074.90947939
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.15069069 eV

  energy without entropy =     -473.13943730  energy(sigma->0) =     -473.14506400


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.1586: real time      1.1646
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    116.0757: real time    117.0528
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.2034: real time      4.2306
    MIXING:  cpu time      0.1425: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    121.5866: real time    122.5977

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.9186973E-02  (-0.6012651E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0326355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919428     -2.059881 electrons x Angstroem
 Tr[quadrupol]     -2857.876168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196605 eV
 added-field ion interaction         39.681153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13266E+00    rms(broyden)= 0.13266E+00
  rms(prec ) = 0.15621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8644
  2.8269  2.1803  2.1803  2.2064  2.2064  2.1858  2.0867  2.0867  2.0137  1.5352
  1.5352  1.2495  1.2495  0.9675  0.6947  0.6947  0.7936  0.7936  0.5408  0.5408
  0.6692  0.5781  0.5781  0.5267  0.5267  0.3541  0.3541  0.3742  0.3742  0.1516
  0.1516  0.2626  0.0759  0.0759  0.1636  0.1636  0.0428  0.0428  0.0179  0.0387
  0.1063  0.1063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.38793351
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282009.04192914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37077887
  PAW double counting   =     21595.96806045   -21645.74958830
  entropy T*S    EENTRO =        -0.00657310
  eigenvalues    EBANDS =     -3076.26841279
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.15987766 eV

  energy without entropy =     -473.15330456  energy(sigma->0) =     -473.15659111


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.1585: real time      1.1643
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    127.6791: real time    128.7069
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1985: real time      4.2263
    MIXING:  cpu time      0.1487: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time    133.1913: real time    134.2538

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.5321023E-02  (-0.3236234E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0333435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918112     -2.056931 electrons x Angstroem
 Tr[quadrupol]     -2857.832009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196042 eV
 added-field ion interaction         39.624330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14062E+00    rms(broyden)= 0.14062E+00
  rms(prec ) = 0.16396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8963
  2.9982  2.5002  2.5002  2.4493  2.4493  2.0863  2.0863  2.1969  1.7367  1.7118
  1.7118  1.0081  1.0081  1.0531  1.0531  0.8743  0.5761  0.5761  0.7646  0.7646
  0.6536  0.6536  0.2113  0.2113  0.3077  0.3077  0.4097  0.4097  0.5700  0.5060
  0.5060  0.3669  0.3669  0.2636  0.1657  0.1061  0.1061  0.0915  0.0915  0.0488
  0.0488  0.0067  0.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.33167309
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282008.72059253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.36024207
  PAW double counting   =     21596.10755446   -21645.88932320
  entropy T*S    EENTRO =        -0.00653713
  eigenvalues    EBANDS =     -3076.52806828
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.16519868 eV

  energy without entropy =     -473.15866156  energy(sigma->0) =     -473.16193012


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.1584: real time      1.1662
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time    120.3945: real time    121.3380
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.2021: real time      4.2307
    MIXING:  cpu time      0.1524: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time    125.9144: real time    126.8952

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.1328251E-01  (-0.5396991E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0226429 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921489     -2.064499 electrons x Angstroem
 Tr[quadrupol]     -2858.080712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197487 eV
 added-field ion interaction         39.770109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16970E+00    rms(broyden)= 0.16970E+00
  rms(prec ) = 0.17506E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8937
  2.9516  2.5196  2.5196  2.4691  2.4691  2.1606  1.9463  1.9463  1.8387  1.6817
  1.6817  1.1312  1.1312  1.1154  1.1154  0.8364  0.8364  0.7013  0.7013  0.6259
  0.6259  0.5213  0.5213  0.5856  0.5856  0.1977  0.1977  0.3528  0.3528  0.5257
  0.4849  0.4849  0.3537  0.2544  0.2544  0.0977  0.0977  0.1398  0.0485  0.0485
  0.0072  0.0259  0.0906  0.0906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.47600728
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282011.15708530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39417098
  PAW double counting   =     21596.72732081   -21646.51155855
  entropy T*S    EENTRO =        -0.01175301
  eigenvalues    EBANDS =     -3074.24887122
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.15191618 eV

  energy without entropy =     -473.14016316  energy(sigma->0) =     -473.14603967


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.1571: real time      1.1629
    SETDIJ:  cpu time      0.0055: real time      0.0057
     EDDAV:  cpu time    118.8364: real time    119.8230
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1991: real time      4.2264
    MIXING:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    124.3413: real time    125.3620

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.3145106E-01  (-0.7805407E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9825378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926862     -2.076535 electrons x Angstroem
 Tr[quadrupol]     -2858.113274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199797 eV
 added-field ion interaction         40.001982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41801E+00    rms(broyden)= 0.41801E+00
  rms(prec ) = 0.47741E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8713
  3.3152  2.6724  2.2137  2.2137  2.3080  2.0982  2.0982  1.6080  1.6080  1.3667
  1.3667  1.0445  1.0445  1.0693  0.8859  0.8859  0.7431  0.7431  0.6677  0.6677
  0.2476  0.2476  0.2924  0.2924  0.4798  0.4215  0.4215  0.3261  0.3261  0.3295
  0.2484  0.0924  0.0743  0.0743  0.1004  0.1004  0.0681  0.0681  0.0113  0.0113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.70557086
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282011.06910945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.41641350
  PAW double counting   =     21596.31250458   -21646.09514860
  entropy T*S    EENTRO =        -0.00827088
  eigenvalues    EBANDS =     -3074.62518008
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.18336724 eV

  energy without entropy =     -473.17509635  energy(sigma->0) =     -473.17923180


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.1571: real time      1.1631
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    109.4332: real time    110.3420
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1984: real time      4.2269
    MIXING:  cpu time      0.1413: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    114.9364: real time    115.8812

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2152208E-01  (-0.4046094E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0016601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923372     -2.068717 electrons x Angstroem
 Tr[quadrupol]     -2857.991988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198295 eV
 added-field ion interaction         39.851368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30091E+00    rms(broyden)= 0.30091E+00
  rms(prec ) = 0.33054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8829
  3.3537  2.7864  2.2356  2.2356  2.3615  2.0431  2.0431  1.5966  1.5966  1.6315
  1.2835  1.2835  0.9873  0.9873  1.0462  1.0462  0.8213  0.8213  0.6009  0.6009
  0.6255  0.2910  0.2910  0.1953  0.1953  0.3828  0.3828  0.4844  0.3338  0.3338
  0.3385  0.3385  0.1115  0.1116  0.1116  0.0861  0.0861  0.0619  0.0619  0.0126
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.55645837
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282009.70724923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39962304
  PAW double counting   =     21595.86887816   -21645.64964774
  entropy T*S    EENTRO =        -0.01161486
  eigenvalues    EBANDS =     -3075.79814573
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.16184516 eV

  energy without entropy =     -473.15023030  energy(sigma->0) =     -473.15603773


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.1575: real time      1.1638
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    120.8250: real time    121.7924
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.2018: real time      4.2295
    MIXING:  cpu time      0.1438: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time    126.3345: real time    127.3368

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.7603939E-01  (-0.1118912E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9666872 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927599     -2.078187 electrons x Angstroem
 Tr[quadrupol]     -2858.268702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200115 eV
 added-field ion interaction         40.033803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48459E+00    rms(broyden)= 0.48459E+00
  rms(prec ) = 0.57648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8776
  3.4109  2.7733  2.2146  2.2146  2.3600  2.0297  2.0297  1.6988  1.6988  1.6556
  1.4359  1.4359  0.8858  0.8858  0.9638  0.9638  1.0116  1.0116  0.5727  0.5727
  0.6287  0.4151  0.4151  0.2800  0.2800  0.2035  0.2035  0.4795  0.4795  0.2857
  0.2857  0.3209  0.2451  0.0898  0.0898  0.1085  0.1085  0.0227  0.0190  0.0190
  0.0410  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.73707403
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282010.22486854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38243419
  PAW double counting   =     21594.87100560   -21644.64442615
  entropy T*S    EENTRO =        -0.00830957
  eigenvalues    EBANDS =     -3075.53064695
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.23788454 eV

  energy without entropy =     -473.22957497  energy(sigma->0) =     -473.23372976


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.1578: real time      1.1637
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    110.0178: real time    110.9111
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.1893: real time      4.2263
    MIXING:  cpu time      0.1476: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time    115.5194: real time    116.4570

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.4450747E-01  (-0.3373449E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9836522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924460     -2.071154 electrons x Angstroem
 Tr[quadrupol]     -2858.311517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198763 eV
 added-field ion interaction         39.898322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40392E+00    rms(broyden)= 0.40392E+00
  rms(prec ) = 0.46715E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8969
  3.7410  2.7543  2.3426  2.3426  2.2392  2.0714  2.0714  1.6855  1.6855  1.5520
  1.5520  1.6125  1.1134  0.8482  0.8482  0.9528  0.9528  1.0021  0.9149  0.5893
  0.5893  0.3170  0.3170  0.4168  0.4168  0.5519  0.4792  0.4792  0.3013  0.3013
  0.3241  0.1107  0.1499  0.1499  0.2492  0.0811  0.0811  0.0743  0.0743  0.1137
  0.0964  0.0096  0.0096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.60294490
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282010.49461482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37969748
  PAW double counting   =     21594.50630808   -21644.28049608
  entropy T*S    EENTRO =        -0.00682184
  eigenvalues    EBANDS =     -3075.08024764
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.19337708 eV

  energy without entropy =     -473.18655524  energy(sigma->0) =     -473.18996616


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.1518: real time      1.1595
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    121.9624: real time    122.9617
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.2026: real time      4.2306
    MIXING:  cpu time      0.1546: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time    127.4779: real time    128.5138

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.3113714E-01  (-0.4329711E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9662641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927090     -2.077045 electrons x Angstroem
 Tr[quadrupol]     -2858.834309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199895 eV
 added-field ion interaction         40.011804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48370E+00    rms(broyden)= 0.48370E+00
  rms(prec ) = 0.57525E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9117
  3.7807  2.8234  2.3032  2.3032  2.2158  1.9973  1.9973  1.9689  1.9689  1.6202
  1.6202  1.4152  1.4152  0.9657  0.9657  0.8471  0.8471  1.0586  1.0237  0.8059
  0.5777  0.5777  0.2983  0.2983  0.4312  0.4312  0.4686  0.4686  0.3615  0.3615
  0.3531  0.3531  0.1611  0.1611  0.2002  0.2002  0.0857  0.0857  0.0478  0.0930
  0.0623  0.0623  0.0150  0.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.71529479
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282014.22471717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38329637
  PAW double counting   =     21594.23715622   -21644.01032354
  entropy T*S    EENTRO =        -0.00817521
  eigenvalues    EBANDS =     -3071.49689852
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.22451422 eV

  energy without entropy =     -473.21633901  energy(sigma->0) =     -473.22042661


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.1556: real time      1.1614
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    118.4480: real time    119.4019
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1898: real time      4.2173
    MIXING:  cpu time      0.1418: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    123.9420: real time    124.9299

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.8268361E-03  (-0.4408342E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9666993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.926939     -2.076708 electrons x Angstroem
 Tr[quadrupol]     -2858.812700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199830 eV
 added-field ion interaction         40.005310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48020E+00    rms(broyden)= 0.48020E+00
  rms(prec ) = 0.57126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8541
  2.9857  2.9857  2.2362  2.2362  2.0653  1.7533  1.7533  1.5602  1.5602  1.3859
  1.3859  1.1575  1.1575  0.9137  0.9137  1.0052  1.0052  0.7397  0.3433  0.3433
  0.4602  0.4602  0.4742  0.4742  0.4909  0.4583  0.3156  0.2330  0.2330  0.2428
  0.1769  0.1769  0.1009  0.1009  0.0265  0.0482  0.0482  0.0072  0.0377  0.1125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.70886530
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282013.73204008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38115179
  PAW double counting   =     21594.41986370   -21644.19286459
  entropy T*S    EENTRO =        -0.00823158
  eigenvalues    EBANDS =     -3071.98028476
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.22368738 eV

  energy without entropy =     -473.21545580  energy(sigma->0) =     -473.21957159


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.3551: real time      1.3620
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    123.6596: real time    124.6548
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2139: real time      4.2411
    MIXING:  cpu time      0.1387: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time    129.3736: real time    130.4037

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.1595355E-01  (-0.4785461E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9744685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925284     -2.073000 electrons x Angstroem
 Tr[quadrupol]     -2858.598174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199117 eV
 added-field ion interaction         39.933876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44499E+00    rms(broyden)= 0.44499E+00
  rms(prec ) = 0.52368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8792
  4.1602  3.1229  2.2332  2.2332  1.9270  1.7239  1.6182  1.6182  1.3901  1.3901
  1.3048  1.3048  1.1569  1.1569  0.9153  0.9153  0.9041  0.9041  0.3450  0.3450
  0.5940  0.4624  0.4624  0.5262  0.5262  0.4732  0.3648  0.3648  0.3044  0.3044
  0.1889  0.1889  0.1073  0.1073  0.0335  0.0524  0.0524  0.0080  0.0374  0.1087
  0.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.63814443
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282011.00499581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.36971233
  PAW double counting   =     21595.00091192   -21644.77290206
  entropy T*S    EENTRO =        -0.00804174
  eigenvalues    EBANDS =     -3074.61041574
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.20773383 eV

  energy without entropy =     -473.19969209  energy(sigma->0) =     -473.20371296


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.1543: real time      1.1602
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    116.5035: real time    117.4542
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1972: real time      4.2248
    MIXING:  cpu time      0.1426: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    122.0040: real time    122.9889

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.3345287E-01  (-0.9050740E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9655316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927282     -2.077477 electrons x Angstroem
 Tr[quadrupol]     -2858.591030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199978 eV
 added-field ion interaction         40.020113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49019E+00    rms(broyden)= 0.49019E+00
  rms(prec ) = 0.58405E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8659
  3.6289  3.2005  2.1884  2.1884  1.8475  1.7967  1.7967  1.3734  1.3734  1.4413
  1.4413  1.3406  1.0986  1.0986  1.0685  0.9377  0.9377  0.9147  0.3154  0.3154
  0.3897  0.3897  0.6036  0.5474  0.5474  0.4618  0.4618  0.4735  0.3603  0.3603
  0.3189  0.3189  0.1167  0.1167  0.1547  0.1547  0.1212  0.0941  0.0413  0.0102
  0.0102  0.0092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.72352031
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282010.47729605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37223993
  PAW double counting   =     21594.99082436   -21644.76171342
  entropy T*S    EENTRO =        -0.00822151
  eigenvalues    EBANDS =     -3075.26039316
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.24118670 eV

  energy without entropy =     -473.23296519  energy(sigma->0) =     -473.23707594


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.1552: real time      1.1613
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    107.5808: real time    108.7082
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1988: real time      4.2320
    MIXING:  cpu time      0.1484: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time    113.0895: real time    114.2573

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.2178103E-01  (-0.4274367E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9675034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925595     -2.073697 electrons x Angstroem
 Tr[quadrupol]     -2858.897343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199251 eV
 added-field ion interaction         39.947311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47874E+00    rms(broyden)= 0.47874E+00
  rms(prec ) = 0.56824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8939
  3.7892  3.1926  2.1515  2.1515  1.6634  1.6634  1.8782  1.7607  1.7607  1.5828
  1.5828  1.3657  1.1792  1.1792  1.0963  0.8192  0.8192  0.9630  0.7904  0.7904
  0.3522  0.3522  0.5888  0.5888  0.5269  0.5269  0.4131  0.4131  0.4418  0.4418
  0.1423  0.1423  0.2666  0.2666  0.0806  0.0806  0.1481  0.1481  0.0053  0.0096
  0.0535  0.1343  0.1343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.65144503
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282013.61705013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.36799053
  PAW double counting   =     21596.24401174   -21646.01660547
  entropy T*S    EENTRO =        -0.00863522
  eigenvalues    EBANDS =     -3072.02041498
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.21940567 eV

  energy without entropy =     -473.21077045  energy(sigma->0) =     -473.21508806


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.1571: real time      1.1638
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time    116.1289: real time    117.0686
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1944: real time      4.2210
    MIXING:  cpu time      0.1528: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time    121.6398: real time    122.6138

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.3868977E-02  (-0.5965218E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9684842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925027     -2.072424 electrons x Angstroem
 Tr[quadrupol]     -2858.913034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199006 eV
 added-field ion interaction         39.922777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47318E+00    rms(broyden)= 0.47318E+00
  rms(prec ) = 0.56115E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8777
  3.7892  3.1971  2.0856  2.0856  1.9465  1.8690  1.8690  1.6438  1.6438  1.4322
  1.4322  1.3931  1.1699  1.1699  0.8289  0.8289  0.9697  0.9697  0.9905  0.7744
  0.6323  0.6323  0.5362  0.5362  0.4192  0.4192  0.4354  0.4354  0.3131  0.3131
  0.2227  0.2227  0.2825  0.2825  0.1090  0.1090  0.1032  0.1032  0.1331  0.1331
  0.0022  0.0096  0.0432  0.1017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.62715595
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282013.77111726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.36517944
  PAW double counting   =     21596.64499535   -21646.41788342
  entropy T*S    EENTRO =        -0.00878500
  eigenvalues    EBANDS =     -3071.83493459
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.21553669 eV

  energy without entropy =     -473.20675169  energy(sigma->0) =     -473.21114419


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.1574: real time      1.1630
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    123.5194: real time    124.5694
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      4.2041: real time      4.2296
    MIXING:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    129.0296: real time    130.1114

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.1551841E-01  (-0.3013955E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9752559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923662     -2.069365 electrons x Angstroem
 Tr[quadrupol]     -2858.844563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198419 eV
 added-field ion interaction         39.863854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44059E+00    rms(broyden)= 0.44059E+00
  rms(prec ) = 0.51621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8825
  2.5269  2.5269  1.7872  1.7872  2.0257  2.0257  1.9564  1.9203  1.6489  1.6489
  1.3913  1.3913  1.0593  1.0593  1.1238  1.1238  0.8166  0.8166  0.8563  0.5586
  0.5586  0.6262  0.6262  0.3322  0.3322  0.4689  0.4689  0.1245  0.3343  0.3343
  0.1699  0.1699  0.2420  0.2420  0.0869  0.0236  0.0280  0.0280  0.0062  0.0463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.56881991
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282013.43685942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.36333691
  PAW double counting   =     21596.64617545   -21646.42016926
  entropy T*S    EENTRO =        -0.00878196
  eigenvalues    EBANDS =     -3072.09239274
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.20001828 eV

  energy without entropy =     -473.19123632  energy(sigma->0) =     -473.19562730


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.1568: real time      1.1629
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    123.5501: real time    124.5729
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1683: real time      4.1990
    MIXING:  cpu time      0.1382: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time    129.0197: real time    130.0801

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.3811928E-01  (-0.6971793E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0412493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.902917     -2.022889 electrons x Angstroem
 Tr[quadrupol]     -2860.424599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189607 eV
 added-field ion interaction         38.968541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16117E+00    rms(broyden)= 0.16116E+00
  rms(prec ) = 0.19057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8662
  2.4072  2.4072  2.0497  2.0497  2.1207  1.7253  1.7253  1.9066  1.7132  1.7132
  1.4032  1.4032  1.4092  1.0917  1.0917  0.9013  0.8418  0.8418  0.7238  0.6514
  0.6514  0.5184  0.5184  0.2142  0.3762  0.3762  0.4685  0.4685  0.3133  0.3133
  0.1808  0.1808  0.0312  0.0312  0.0100  0.0100  0.0186  0.0414  0.2118  0.2118
  0.1903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.68231940
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282036.87158451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.38878479
  PAW double counting   =     21597.73027638   -21647.52537845
  entropy T*S    EENTRO =        -0.00615974
  eigenvalues    EBANDS =     -3047.81624826
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.23813756 eV

  energy without entropy =     -473.23197782  energy(sigma->0) =     -473.23505769


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.1560: real time      1.1618
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    111.4964: real time    112.4157
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2004: real time      4.2305
    MIXING:  cpu time      0.1436: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    117.0027: real time    117.9589

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.2445967E-01  (-0.5361068E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0347600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908207     -2.034740 electrons x Angstroem
 Tr[quadrupol]     -2860.728664

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191835 eV
 added-field ion interaction         39.196843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16601E+00    rms(broyden)= 0.16601E+00
  rms(prec ) = 0.18757E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8718
  2.4456  2.4456  1.8571  1.8571  2.1111  2.0225  2.0225  1.9180  1.7394  1.7394
  1.3915  1.3915  1.3462  0.7826  0.7826  0.9640  0.9640  0.9349  0.8238  0.8238
  0.7177  0.7177  0.6044  0.1579  0.4838  0.4838  0.2565  0.2565  0.4374  0.3921
  0.3921  0.2735  0.2735  0.2846  0.1542  0.1542  0.0284  0.0284  0.0079  0.0079
  0.0467  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.90839379
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282039.93467265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39817436
  PAW double counting   =     21599.79179993   -21649.58693224
  entropy T*S    EENTRO =        -0.00677221
  eigenvalues    EBANDS =     -3044.96352170
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.21367789 eV

  energy without entropy =     -473.20690568  energy(sigma->0) =     -473.21029178


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.1559: real time      1.1628
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    127.4205: real time    128.4775
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2018: real time      4.2305
    MIXING:  cpu time      0.1475: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time    132.9321: real time    134.0254

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.4002745E-02  (-0.4966534E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0230586 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.911839     -2.042878 electrons x Angstroem
 Tr[quadrupol]     -2860.810951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193373 eV
 added-field ion interaction         39.353608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19088E+00    rms(broyden)= 0.19088E+00
  rms(prec ) = 0.19759E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9083
  3.7431  2.6276  2.2927  2.1915  2.1915  1.6583  1.6583  1.8911  1.5992  1.5599
  1.5599  1.4870  1.4870  0.8290  0.8290  1.0122  1.0122  0.9348  0.8277  0.8277
  0.8509  0.6285  0.6285  0.4955  0.4955  0.5191  0.4600  0.4600  0.1567  0.3262
  0.3262  0.2549  0.2549  0.2499  0.2499  0.1514  0.1514  0.0773  0.0529  0.0205
  0.0205  0.0042  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.06362100
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282040.53266110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.39755518
  PAW double counting   =     21598.52396238   -21648.31820481
  entropy T*S    EENTRO =        -0.01248695
  eigenvalues    EBANDS =     -3044.51931917
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.21768064 eV

  energy without entropy =     -473.20519368  energy(sigma->0) =     -473.21143716


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.1555: real time      1.1615
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    123.9925: real time    125.0145
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.2014: real time      4.2286
    MIXING:  cpu time      0.1507: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time    129.5070: real time    130.5659

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.7379621E-01  (-0.1717295E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9992831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921799     -2.065192 electrons x Angstroem
 Tr[quadrupol]     -2860.403189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197620 eV
 added-field ion interaction         39.783457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27751E+00    rms(broyden)= 0.27751E+00
  rms(prec ) = 0.29952E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9025
  4.0419  2.2646  2.2646  2.0808  2.0425  2.0425  1.7579  1.7579  1.6145  1.6145
  1.2315  1.2315  1.2670  1.2670  1.2492  1.0669  1.0669  0.8458  0.8458  0.2601
  0.8230  0.7496  0.7496  0.5890  0.5890  0.2576  0.2576  0.5803  0.5221  0.4244
  0.4244  0.3276  0.3276  0.2418  0.2418  0.2893  0.2349  0.0624  0.0624  0.0767
  0.0112  0.0112  0.0112  0.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.48922258
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282032.70707682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37998066
  PAW double counting   =     21597.65482188   -21647.43861743
  entropy T*S    EENTRO =        -0.01391497
  eigenvalues    EBANDS =     -3052.68815316
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.14388443 eV

  energy without entropy =     -473.12996946  energy(sigma->0) =     -473.13692694


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.1550: real time      1.1621
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    109.1821: real time    110.0495
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1888: real time      4.2157
    MIXING:  cpu time      0.1418: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    114.6745: real time    115.5766

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1769116E-01  (-0.3625135E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0321639 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920506     -2.062296 electrons x Angstroem
 Tr[quadrupol]     -2859.742915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197066 eV
 added-field ion interaction         39.727671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14353E+00    rms(broyden)= 0.14353E+00
  rms(prec ) = 0.16599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8710
  3.1559  2.3652  2.3652  1.9642  1.9642  2.0264  1.7697  1.4009  1.4009  1.4885
  1.4885  1.4080  1.4080  0.9389  0.9389  0.8627  0.8627  0.8065  0.6822  0.6822
  0.5099  0.5099  0.5481  0.5481  0.5059  0.2702  0.2702  0.3228  0.3228  0.1552
  0.1552  0.1909  0.1909  0.0529  0.0906  0.0906  0.0041  0.0178  0.0529  0.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.43399026
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282025.71720974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.37981981
  PAW double counting   =     21592.84041712   -21642.62381546
  entropy T*S    EENTRO =        -0.00604535
  eigenvalues    EBANDS =     -3059.61320275
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12619327 eV

  energy without entropy =     -473.12014792  energy(sigma->0) =     -473.12317059


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.1570: real time      1.1633
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    109.1481: real time    110.0467
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.2133: real time      4.2436
    MIXING:  cpu time      0.1388: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time    114.6639: real time    115.6000

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1814990E-01  (-0.1519664E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9972760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921187     -2.063821 electrons x Angstroem
 Tr[quadrupol]     -2860.779008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197358 eV
 added-field ion interaction         39.757049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28803E+00    rms(broyden)= 0.28803E+00
  rms(prec ) = 0.31524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9028
  3.6693  2.3161  2.3007  2.3007  1.7777  1.7777  1.8995  1.8995  1.8484  1.5811
  1.5811  1.3962  1.3962  0.9615  0.9615  0.8277  0.8277  0.8282  0.6596  0.6596
  0.6310  0.6310  0.4898  0.4727  0.4727  0.4003  0.4003  0.3540  0.3540  0.2519
  0.2519  0.1588  0.1588  0.2137  0.0557  0.1032  0.0308  0.0308  0.0502  0.0043
  0.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.46307713
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282035.51567629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35081467
  PAW double counting   =     21597.20491558   -21646.98905008
  entropy T*S    EENTRO =        -0.01344406
  eigenvalues    EBANDS =     -3049.82483296
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.14434317 eV

  energy without entropy =     -473.13089911  energy(sigma->0) =     -473.13762114


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.1555: real time      1.1627
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    108.3551: real time    109.2221
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1876: real time      4.2167
    MIXING:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    113.8485: real time    114.7526

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1975968E-01  (-0.1234845E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0228711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921667     -2.064897 electrons x Angstroem
 Tr[quadrupol]     -2860.173299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197564 eV
 added-field ion interaction         39.777784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16642E+00    rms(broyden)= 0.16642E+00
  rms(prec ) = 0.17358E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9087
  3.8998  2.3706  2.2467  2.2467  1.7783  1.7783  1.8757  1.8757  1.8412  1.5696
  1.5696  1.3776  1.3776  1.3633  1.3633  0.8123  0.8123  0.7242  0.7242  0.6593
  0.6593  0.3841  0.3841  0.5613  0.5613  0.4649  0.4649  0.4171  0.4171  0.3126
  0.3126  0.2553  0.1549  0.1549  0.1246  0.0989  0.0359  0.0359  0.0491  0.0312
  0.0132  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.48360625
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282028.60134044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33908044
  PAW double counting   =     21596.02544883   -21645.80763387
  entropy T*S    EENTRO =        -0.01059594
  eigenvalues    EBANDS =     -3056.73300160
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12458349 eV

  energy without entropy =     -473.11398755  energy(sigma->0) =     -473.11928552


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.1560: real time      1.1618
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    118.5541: real time    119.5161
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.2130: real time      4.2398
    MIXING:  cpu time      0.1491: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time    124.0789: real time    125.0742

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.2088052E-02  (-0.3676617E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0200659 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921393     -2.064282 electrons x Angstroem
 Tr[quadrupol]     -2860.232437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197446 eV
 added-field ion interaction         39.765929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16969E+00    rms(broyden)= 0.16969E+00
  rms(prec ) = 0.17503E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9048
  3.8815  2.3589  2.2219  2.2219  1.8029  1.8029  1.8662  1.8662  1.8724  1.6323
  1.6323  1.4035  1.4035  1.2905  1.2905  0.8193  0.8193  0.4267  0.4267  0.7277
  0.7277  0.6746  0.6746  0.5171  0.5171  0.5124  0.5124  0.4885  0.4885  0.3823
  0.3823  0.2728  0.2728  0.1564  0.1564  0.0493  0.0493  0.1207  0.0784  0.0480
  0.0480  0.0046  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.47186909
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282029.02329912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34058805
  PAW double counting   =     21596.29035893   -21646.07215717
  entropy T*S    EENTRO =        -0.01147040
  eigenvalues    EBANDS =     -3056.29823765
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12249544 eV

  energy without entropy =     -473.11102504  energy(sigma->0) =     -473.11676024


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.1616: real time      1.1680
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    108.8091: real time    109.6928
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.1861: real time      4.2243
    MIXING:  cpu time      0.1526: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time    114.3162: real time    115.2459

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1034753E-02  (-0.4626823E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0192027 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921498     -2.064517 electrons x Angstroem
 Tr[quadrupol]     -2860.280557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197491 eV
 added-field ion interaction         39.770462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17142E+00    rms(broyden)= 0.17142E+00
  rms(prec ) = 0.17658E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9139
  3.8122  2.3579  2.2290  2.2290  1.8107  1.8107  1.8165  1.8165  1.9661  1.7280
  1.7280  1.4569  1.4569  1.2643  1.2643  0.8630  0.8630  0.8474  0.8474  0.7440
  0.7440  0.6639  0.6415  0.6415  0.6050  0.4003  0.4003  0.4206  0.4206  0.4268
  0.4268  0.2728  0.2728  0.2554  0.1567  0.1567  0.1234  0.0397  0.0349  0.0349
  0.0059  0.0315  0.0517  0.0736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.47635635
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282029.35464332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33640182
  PAW double counting   =     21596.11471028   -21645.89609757
  entropy T*S    EENTRO =        -0.01163437
  eigenvalues    EBANDS =     -3055.96640671
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12146068 eV

  energy without entropy =     -473.10982631  energy(sigma->0) =     -473.11564350


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.1558: real time      1.1614
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    125.8742: real time    126.9799
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      4.2007: real time      4.2303
    MIXING:  cpu time      0.1480: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time    131.3858: real time    132.5280

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.7196352E-04  (-0.4286656E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0192478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921482     -2.064482 electrons x Angstroem
 Tr[quadrupol]     -2860.280896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197484 eV
 added-field ion interaction         39.769790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17135E+00    rms(broyden)= 0.17135E+00
  rms(prec ) = 0.17651E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8632
  3.5732  1.6863  1.6863  2.2491  2.0917  2.0917  1.8143  1.8143  1.8085  1.5181
  1.5181  1.2513  1.2513  1.1649  1.0300  1.0300  0.6821  0.6821  0.7492  0.7492
  0.5133  0.5133  0.4210  0.4210  0.3566  0.3566  0.3043  0.2589  0.2589  0.1415
  0.1415  0.0445  0.0109  0.0232  0.0232  0.0533  0.0533  0.0348  0.0615  0.0951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.47569095
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282029.36405056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33652282
  PAW double counting   =     21596.12775578   -21645.90916178
  entropy T*S    EENTRO =        -0.01162484
  eigenvalues    EBANDS =     -3055.95651785
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12153265 eV

  energy without entropy =     -473.10990781  energy(sigma->0) =     -473.11572023


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.1574: real time      1.1636
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    124.4903: real time    125.4895
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      4.1938: real time      4.2235
    MIXING:  cpu time      0.1371: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time    129.9855: real time    131.0220

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.5004775E-02  (-0.5159895E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0113629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.923194     -2.068318 electrons x Angstroem
 Tr[quadrupol]     -2860.175357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198219 eV
 added-field ion interaction         39.843676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20137E+00    rms(broyden)= 0.20137E+00
  rms(prec ) = 0.20920E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8800
  3.4803  1.7555  1.7555  2.2625  2.0685  2.0685  1.8860  1.8860  1.7636  1.5898
  1.4838  1.4838  1.4256  1.4256  1.1677  0.6397  0.6397  0.8149  0.7767  0.7767
  0.6462  0.6462  0.4340  0.4340  0.3665  0.3665  0.3706  0.3375  0.3375  0.2217
  0.1015  0.1470  0.1470  0.1140  0.0688  0.0688  0.0080  0.0080  0.0503  0.0277
  0.0277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.54884259
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282028.82054433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34375088
  PAW double counting   =     21595.77056023   -21645.55164000
  entropy T*S    EENTRO =        -0.01261207
  eigenvalues    EBANDS =     -3056.58474755
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12653742 eV

  energy without entropy =     -473.11392535  energy(sigma->0) =     -473.12023139


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.1526: real time      1.1598
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    121.5852: real time    122.6098
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1951: real time      4.2286
    MIXING:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time    127.0832: real time    128.1492

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.6479543E-03  (-0.1052091E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0068302 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921778     -2.065145 electrons x Angstroem
 Tr[quadrupol]     -2860.440304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197611 eV
 added-field ion interaction         39.782565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22437E+00    rms(broyden)= 0.22437E+00
  rms(prec ) = 0.23705E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8907
  3.5341  1.6976  1.6976  2.1755  2.1755  2.2769  2.1459  1.8627  1.6230  1.6230
  1.5815  1.5815  1.4264  1.4264  0.7285  0.7285  1.0411  0.8525  0.8183  0.8183
  0.6795  0.6795  0.5309  0.5309  0.4378  0.4378  0.3674  0.3674  0.3183  0.3183
  0.1609  0.1609  0.2201  0.0389  0.0389  0.1055  0.0532  0.0532  0.0642  0.0131
  0.0131  0.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.48833973
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282030.37607335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33865134
  PAW double counting   =     21595.99103185   -21645.77285331
  entropy T*S    EENTRO =        -0.01328369
  eigenvalues    EBANDS =     -3054.96285078
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12718538 eV

  energy without entropy =     -473.11390169  energy(sigma->0) =     -473.12054353


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.1562: real time      1.1622
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    122.0361: real time    123.0170
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1875: real time      4.2146
    MIXING:  cpu time      0.1477: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time    127.5342: real time    128.5489

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.1900142E-02  (-0.5774986E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0014143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920958     -2.063308 electrons x Angstroem
 Tr[quadrupol]     -2860.680597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197260 eV
 added-field ion interaction         39.747163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25637E+00    rms(broyden)= 0.25637E+00
  rms(prec ) = 0.27706E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9073
  3.5456  2.2386  2.2386  2.2731  2.1234  1.6263  1.6263  1.7806  1.7806  1.8479
  1.5458  1.5458  1.4400  1.4400  0.9611  0.9611  0.9695  0.8582  0.8582  0.8484
  0.7211  0.7211  0.6787  0.6787  0.4272  0.4272  0.4440  0.3598  0.3598  0.3826
  0.3318  0.1446  0.1446  0.1014  0.1014  0.1594  0.1313  0.0037  0.0025  0.0025
  0.0497  0.0497  0.0808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.45328911
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282031.90732978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33739732
  PAW double counting   =     21596.23132001   -21646.01399376
  entropy T*S    EENTRO =        -0.01375048
  eigenvalues    EBANDS =     -3053.39587078
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12908552 eV

  energy without entropy =     -473.11533504  energy(sigma->0) =     -473.12221028


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.1537: real time      1.1596
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    117.1261: real time    118.0796
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1928: real time      4.2220
    MIXING:  cpu time      0.1534: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time    122.6322: real time    123.6222

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.8150392E-04  (-0.8709526E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0012355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920933     -2.063252 electrons x Angstroem
 Tr[quadrupol]     -2860.686854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197249 eV
 added-field ion interaction         39.746096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25748E+00    rms(broyden)= 0.25748E+00
  rms(prec ) = 0.27849E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8995
  3.5635  2.2527  2.2527  2.2706  2.1223  1.6168  1.6168  1.8245  1.8245  1.8597
  1.5474  1.5474  1.4406  1.4406  0.9686  0.9686  0.9344  0.8531  0.8531  0.8141
  0.7403  0.7403  0.7073  0.7073  0.4461  0.4461  0.4555  0.3645  0.3645  0.1214
  0.1214  0.3491  0.3491  0.2908  0.1475  0.1475  0.1525  0.1525  0.0046  0.0046
  0.0107  0.0505  0.0505  0.0804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.45223253
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282031.91305477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33793626
  PAW double counting   =     21596.24012176   -21646.02302757
  entropy T*S    EENTRO =        -0.01377163
  eigenvalues    EBANDS =     -3053.38929344
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.12900401 eV

  energy without entropy =     -473.11523238  energy(sigma->0) =     -473.12211820


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.1535: real time      1.1608
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    119.0932: real time    120.2939
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1882: real time      4.2151
    MIXING:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    124.5835: real time    125.8191

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.2292781E-02  (-0.7980760E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9971235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921581     -2.064703 electrons x Angstroem
 Tr[quadrupol]     -2860.714967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197526 eV
 added-field ion interaction         39.774048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28115E+00    rms(broyden)= 0.28115E+00
  rms(prec ) = 0.30849E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8894
  2.3385  2.3385  2.4287  2.4287  2.2529  1.9516  1.9516  1.5851  1.5851  1.3858
  1.3858  1.2490  1.2490  1.0373  1.0373  0.7705  0.7705  0.8775  0.7806  0.7806
  0.6283  0.6283  0.6266  0.6266  0.3920  0.3920  0.3993  0.3993  0.3521  0.2093
  0.2093  0.0471  0.0471  0.0150  0.0150  0.0067  0.1192  0.1192  0.0967  0.0631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.47990670
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282032.22207036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33722241
  PAW double counting   =     21595.91953984   -21645.70164202
  entropy T*S    EENTRO =        -0.01368333
  eigenvalues    EBANDS =     -3053.11042288
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.13129679 eV

  energy without entropy =     -473.11761347  energy(sigma->0) =     -473.12445513


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.1559: real time      1.1622
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    131.6359: real time    132.6860
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2157: real time      4.2417
    MIXING:  cpu time      0.1389: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time    137.1530: real time    138.2360

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) :-0.3341119E+00  (-0.5568357E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9317753 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.935511     -2.095912 electrons x Angstroem
 Tr[quadrupol]     -2860.713721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203543 eV
 added-field ion interaction         40.375251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75338E+00    rms(broyden)= 0.75338E+00
  rms(prec ) = 0.93869E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8891
  2.3196  2.3196  2.2071  2.2071  2.3543  2.3543  2.2542  1.9808  1.4322  1.3793
  1.3793  1.3232  1.1384  1.1384  1.0363  1.0363  0.7629  0.7629  0.6461  0.6461
  0.7317  0.7317  0.7071  0.4633  0.4633  0.5411  0.3514  0.3514  0.3647  0.1892
  0.1892  0.1573  0.1573  0.0675  0.0675  0.0157  0.0112  0.0112  0.0246  0.1055
  0.0718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.07509334
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282023.95459615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33341195
  PAW double counting   =     21595.08307123   -21644.85343942
  entropy T*S    EENTRO =        -0.00633438
  eigenvalues    EBANDS =     -3062.32246810
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.46540869 eV

  energy without entropy =     -473.45907431  energy(sigma->0) =     -473.46224150


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.1556: real time      1.1615
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    108.5077: real time    109.4186
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2065: real time      4.2339
    MIXING:  cpu time      0.1429: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    114.0191: real time    114.9641

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4663340E-01  (-0.3257529E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9342365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.937071     -2.099407 electrons x Angstroem
 Tr[quadrupol]     -2860.658073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204222 eV
 added-field ion interaction         40.442578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69911E+00    rms(broyden)= 0.69911E+00
  rms(prec ) = 0.87455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9021
  2.3421  2.3421  2.4513  2.4513  2.2976  2.2168  2.2168  1.6366  1.6366  1.5715
  1.2309  1.2309  1.2060  0.8591  0.8591  1.0155  1.0155  0.9486  0.9486  0.8262
  0.8262  0.6014  0.6014  0.6611  0.6611  0.5438  0.3197  0.3197  0.4082  0.4082
  0.3495  0.2238  0.2238  0.0176  0.0176  0.0527  0.0527  0.0016  0.0910  0.0910
  0.0421  0.0716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.14174060
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282023.83003377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33705157
  PAW double counting   =     21595.54170840   -21645.31196534
  entropy T*S    EENTRO =        -0.00855847
  eigenvalues    EBANDS =     -3062.46857112
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.41877529 eV

  energy without entropy =     -473.41021682  energy(sigma->0) =     -473.41449606


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.1537: real time      1.1593
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    120.2942: real time    121.2565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.2162: real time      4.2445
    MIXING:  cpu time      0.1484: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time    125.8191: real time    126.8161

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.7461904E-01  (-0.5207310E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9271222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.943425     -2.113643 electrons x Angstroem
 Tr[quadrupol]     -2860.441836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207002 eV
 added-field ion interaction         40.716823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75989E+00    rms(broyden)= 0.75989E+00
  rms(prec ) = 0.95331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9062
  2.6530  2.3925  2.3925  2.3338  2.3338  2.2950  1.8410  1.7249  1.7249  1.5784
  1.2709  1.2176  1.2176  1.0975  1.0975  0.8711  0.8711  0.9936  0.9936  0.7349
  0.7349  0.7184  0.7184  0.7218  0.7218  0.3493  0.3493  0.4858  0.4858  0.4453
  0.4453  0.3012  0.3012  0.1150  0.1011  0.1011  0.0226  0.0226  0.0482  0.0482
  0.0006  0.0473  0.0473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.41320681
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282022.31363955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33438488
  PAW double counting   =     21594.73519677   -21644.50044537
  entropy T*S    EENTRO =        -0.00590499
  eigenvalues    EBANDS =     -3064.33604572
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.49339433 eV

  energy without entropy =     -473.48748934  energy(sigma->0) =     -473.49044184


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.1547: real time      1.1603
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    118.5140: real time    119.5462
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1907: real time      4.2235
    MIXING:  cpu time      0.1532: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time    124.0191: real time    125.0906

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.1589355E-02  (-0.6072629E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9269692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.944076     -2.115102 electrons x Angstroem
 Tr[quadrupol]     -2860.423416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207287 eV
 added-field ion interaction         40.744923 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75712E+00    rms(broyden)= 0.75712E+00
  rms(prec ) = 0.95046E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9004
  2.5894  2.4373  2.4373  2.3021  2.3021  2.2816  1.8180  1.6770  1.6770  1.5773
  1.0065  1.0065  1.3732  1.2184  1.2184  1.0662  1.0662  0.9552  0.9552  0.8397
  0.8397  0.7425  0.7425  0.6802  0.6802  0.3269  0.3269  0.4733  0.4733  0.4852
  0.4852  0.3780  0.3780  0.1819  0.1819  0.0727  0.0727  0.0153  0.0153  0.0014
  0.0338  0.0543  0.0863  0.0863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.44102121
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282022.35880769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33369421
  PAW double counting   =     21594.90755405   -21644.67261771
  entropy T*S    EENTRO =        -0.00597890
  eigenvalues    EBANDS =     -3064.31652299
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.49180498 eV

  energy without entropy =     -473.48582608  energy(sigma->0) =     -473.48881553


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.1538: real time      1.1601
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    119.2802: real time    120.2546
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2195: real time      4.2454
    MIXING:  cpu time      0.1427: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    124.8022: real time    125.8100

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.4284176E-02  (-0.8166828E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9264865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.944531     -2.116120 electrons x Angstroem
 Tr[quadrupol]     -2860.410789

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207487 eV
 added-field ion interaction         40.764535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75936E+00    rms(broyden)= 0.75936E+00
  rms(prec ) = 0.95371E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8714
  2.4960  2.4960  2.2179  2.2179  1.9067  1.9067  1.9176  1.6128  1.2813  1.2813
  1.3015  1.1438  1.1438  0.8995  0.8995  0.9541  0.9541  0.7378  0.7378  0.8121
  0.8121  0.5504  0.5504  0.7320  0.5481  0.5481  0.1038  0.2201  0.2201  0.3828
  0.3828  0.2710  0.2710  0.1595  0.0876  0.0380  0.0380  0.0069  0.0069  0.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.46043353
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282022.25363562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33360271
  PAW double counting   =     21594.98373890   -21644.74879965
  entropy T*S    EENTRO =        -0.00588079
  eigenvalues    EBANDS =     -3064.44540107
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.49608915 eV

  energy without entropy =     -473.49020837  energy(sigma->0) =     -473.49314876


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.1536: real time      1.1596
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    121.3625: real time    122.3710
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2079: real time      4.2377
    MIXING:  cpu time      0.1383: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time    126.8689: real time    127.9143

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1458909E-01  (-0.1140475E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9280190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.945286     -2.117812 electrons x Angstroem
 Tr[quadrupol]     -2860.233840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207819 eV
 added-field ion interaction         40.797129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77177E+00    rms(broyden)= 0.77177E+00
  rms(prec ) = 0.96553E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8806
  2.6170  2.6170  2.3160  1.9523  1.9523  1.8643  1.8643  1.5518  1.3809  1.3809
  1.2752  1.2752  1.3740  1.0874  0.9714  0.9714  0.8299  0.8299  0.7251  0.7251
  0.5508  0.5508  0.1641  0.7253  0.7253  0.3024  0.3024  0.6150  0.6150  0.5077
  0.3883  0.3883  0.2604  0.0384  0.0384  0.0017  0.0142  0.0142  0.0863  0.1010
  0.1553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.49269550
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282021.20001222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33159890
  PAW double counting   =     21594.33083541   -21644.09665319
  entropy T*S    EENTRO =        -0.00595597
  eigenvalues    EBANDS =     -3065.54303950
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.51067825 eV

  energy without entropy =     -473.50472227  energy(sigma->0) =     -473.50770026


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.1542: real time      1.1602
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    114.0749: real time    114.9969
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2076: real time      4.2346
    MIXING:  cpu time      0.1447: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time    119.5879: real time    120.5435

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.7176784E-01  (-0.3706673E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9312385 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.944306     -2.115617 electrons x Angstroem
 Tr[quadrupol]     -2860.222490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207388 eV
 added-field ion interaction         40.754851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72019E+00    rms(broyden)= 0.72019E+00
  rms(prec ) = 0.90348E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9051
  2.5096  2.3267  2.3267  1.8086  1.8086  1.9911  1.9911  1.8697  1.8697  1.7956
  1.5618  1.2477  1.2477  0.7664  0.7664  1.0035  1.0035  0.9076  0.9076  0.7436
  0.7436  0.7811  0.7811  0.6199  0.6199  0.6890  0.3989  0.3989  0.4646  0.4646
  0.4983  0.2781  0.1777  0.1777  0.0754  0.1733  0.0835  0.0011  0.0102  0.0378
  0.0378  0.0493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.45084776
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282021.05520193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32547305
  PAW double counting   =     21595.64147502   -21645.41010366
  entropy T*S    EENTRO =        -0.00768104
  eigenvalues    EBANDS =     -3065.56357245
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.43891041 eV

  energy without entropy =     -473.43122937  energy(sigma->0) =     -473.43506989


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.1548: real time      1.1607
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    119.8153: real time    120.7778
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1999: real time      4.2278
    MIXING:  cpu time      0.1497: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time    125.3259: real time    126.3231

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.1146495E-01  (-0.1031324E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9324839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.944926     -2.117005 electrons x Angstroem
 Tr[quadrupol]     -2860.054566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207660 eV
 added-field ion interaction         40.781576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71114E+00    rms(broyden)= 0.71114E+00
  rms(prec ) = 0.89165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9222
  2.4951  2.4951  2.1550  2.1550  2.2288  2.0852  2.0852  1.7969  1.7969  1.8669
  1.5206  1.2629  1.2629  0.8425  0.8425  1.0087  1.0087  0.9014  0.9014  0.9213
  0.6781  0.6781  0.8437  0.4366  0.4366  0.6142  0.6142  0.6185  0.6185  0.4734
  0.4734  0.4889  0.0719  0.2548  0.1546  0.1546  0.0048  0.0048  0.0364  0.0364
  0.0691  0.0869  0.1732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.47730099
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282019.61175205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31680013
  PAW double counting   =     21595.40407118   -21645.17221158
  entropy T*S    EENTRO =        -0.00816413
  eigenvalues    EBANDS =     -3067.01334282
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.42744545 eV

  energy without entropy =     -473.41928132  energy(sigma->0) =     -473.42336338


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.1535: real time      1.1606
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    121.0442: real time    122.0706
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.2206: real time      4.2465
    MIXING:  cpu time      0.1539: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time    126.5788: real time    127.6393

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.1713547E+00  (-0.2222939E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9568496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.939968     -2.105897 electrons x Angstroem
 Tr[quadrupol]     -2859.870575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205487 eV
 added-field ion interaction         40.567605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45757E+00    rms(broyden)= 0.45757E+00
  rms(prec ) = 0.57058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9470
  2.9582  2.2445  2.2445  2.3970  2.3970  1.9667  1.9667  2.2265  1.8437  1.6819
  1.6819  1.5907  0.8448  0.8448  1.0899  1.0899  1.1616  0.9618  0.9618  0.9381
  0.8519  0.6983  0.6983  0.7395  0.7395  0.5851  0.5851  0.4594  0.4594  0.4880
  0.4253  0.4177  0.4177  0.1802  0.1802  0.2316  0.0502  0.1589  0.0364  0.0364
  0.0063  0.0130  0.0721  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.26550364
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282017.01738063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30981330
  PAW double counting   =     21598.46991129   -21648.24251899
  entropy T*S    EENTRO =        -0.00784449
  eigenvalues    EBANDS =     -3069.21342768
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.25609072 eV

  energy without entropy =     -473.24824622  energy(sigma->0) =     -473.25216847


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.1522: real time      1.1621
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time    122.4628: real time    123.5202
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1884: real time      4.2211
    MIXING:  cpu time      0.1415: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    127.9515: real time    129.0526

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.6976446E-01  (-0.4245412E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9563501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.938055     -2.101613 electrons x Angstroem
 Tr[quadrupol]     -2859.652382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204652 eV
 added-field ion interaction         40.485070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43587E+00    rms(broyden)= 0.43587E+00
  rms(prec ) = 0.54670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9283
  2.1053  2.1053  2.4352  2.3713  2.2058  2.2058  1.9343  1.9343  1.7937  1.1368
  1.1368  1.4333  1.2135  1.2135  1.0489  1.0489  1.0409  0.9385  0.9385  0.6802
  0.6802  0.4555  0.4555  0.7182  0.5845  0.5845  0.5317  0.4178  0.4178  0.4135
  0.0951  0.2497  0.2081  0.2081  0.0081  0.0081  0.0015  0.0551  0.0551  0.0632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       134.18380357
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282016.04693961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32574575
  PAW double counting   =     21598.89868085   -21648.67323845
  entropy T*S    EENTRO =        -0.00733773
  eigenvalues    EBANDS =     -3070.04689346
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.18632626 eV

  energy without entropy =     -473.17898852  energy(sigma->0) =     -473.18265739


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.1529: real time      1.1602
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    123.4402: real time    124.4289
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2014: real time      4.2326
    MIXING:  cpu time      0.1380: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time    128.9389: real time    129.9671

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.8885903E-01  (-0.1094839E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9916288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927345     -2.077618 electrons x Angstroem
 Tr[quadrupol]     -2860.117187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200005 eV
 added-field ion interaction         40.022838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24946E+00    rms(broyden)= 0.24946E+00
  rms(prec ) = 0.28921E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9381
  2.1990  2.1990  2.5166  2.3784  2.1526  2.1526  1.9185  1.9185  1.9873  1.2102
  1.2102  1.3635  1.3635  1.4267  1.0625  1.0625  0.7616  0.7616  0.9357  0.9357
  0.9376  0.8173  0.5350  0.5350  0.5747  0.5747  0.3626  0.3626  0.0793  0.2003
  0.2003  0.0075  0.0075  0.0052  0.0511  0.0511  0.0747  0.5303  0.2694  0.3518
  0.4187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.72621794
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282019.35173442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33390835
  PAW double counting   =     21597.37506555   -21647.15050701
  entropy T*S    EENTRO =        -0.01310308
  eigenvalues    EBANDS =     -3066.19716739
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.09746723 eV

  energy without entropy =     -473.08436415  energy(sigma->0) =     -473.09091569


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.1551: real time      1.1634
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    125.0976: real time    126.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.1928: real time      4.2281
    MIXING:  cpu time      0.1427: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    130.5950: real time    131.6821

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.3990142E-02  (-0.1152816E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0213403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920190     -2.061587 electrons x Angstroem
 Tr[quadrupol]     -2860.312495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196931 eV
 added-field ion interaction         39.714016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12544E+00    rms(broyden)= 0.12544E+00
  rms(prec ) = 0.12895E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9297
  2.5618  2.4608  2.0242  2.0242  2.2095  2.2095  1.8984  1.8984  1.9903  1.2318
  1.2318  1.0401  1.0401  1.2352  1.2352  1.2718  1.2718  0.9537  0.9537  0.9963
  0.7644  0.6997  0.6997  0.4199  0.4199  0.5651  0.5651  0.5216  0.5216  0.5022
  0.0738  0.3475  0.3475  0.2222  0.2222  0.2230  0.0071  0.0071  0.0043  0.0545
  0.0545  0.0659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.42047095
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282019.29055787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34297792
  PAW double counting   =     21598.85069379   -21648.62841738
  entropy T*S    EENTRO =        -0.01097229
  eigenvalues    EBANDS =     -3065.95752505
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.09347709 eV

  energy without entropy =     -473.08250480  energy(sigma->0) =     -473.08799094


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.1541: real time      1.1599
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    123.5219: real time    124.5195
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1898: real time      4.2187
    MIXING:  cpu time      0.1487: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time    129.0210: real time    130.0541

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.6625239E-03  (-0.6047926E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0183116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.917388     -2.055311 electrons x Angstroem
 Tr[quadrupol]     -2861.044363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195733 eV
 added-field ion interaction         39.593111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14191E+00    rms(broyden)= 0.14191E+00
  rms(prec ) = 0.14459E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9432
  2.4902  2.4014  2.4014  2.0270  2.0270  1.9921  1.9921  2.0381  2.0381  1.4347
  1.4347  1.2142  1.2142  1.3064  1.3064  1.2159  1.2159  0.9852  0.7339  0.7339
  0.8188  0.8188  0.7435  0.7435  0.5705  0.5705  0.6273  0.6273  0.5174  0.4427
  0.3443  0.3443  0.2958  0.2232  0.2232  0.2228  0.0062  0.0097  0.0097  0.0412
  0.0412  0.0565  0.0565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.30076288
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282025.16083130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35116866
  PAW double counting   =     21601.07261099   -21650.85452351
  entropy T*S    EENTRO =        -0.01186616
  eigenvalues    EBANDS =     -3059.96998896
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.09281456 eV

  energy without entropy =     -473.08094840  energy(sigma->0) =     -473.08688148


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.1536: real time      1.1620
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    127.7748: real time    128.7924
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.1938: real time      4.2232
    MIXING:  cpu time      0.1515: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time    133.2804: real time    134.3366

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.4352950E-02  (-0.1579091E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0158232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916775     -2.053937 electrons x Angstroem
 Tr[quadrupol]     -2861.178901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195472 eV
 added-field ion interaction         39.566652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15568E+00    rms(broyden)= 0.15568E+00
  rms(prec ) = 0.15927E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9480
  2.2946  2.2946  2.5393  2.3886  2.3886  1.9477  1.9477  2.0535  2.0535  1.4855
  1.4855  1.2625  1.2625  1.2613  1.2613  1.2893  1.2893  0.6934  0.6934  0.8553
  0.8553  0.8719  0.7752  0.7752  0.4930  0.4930  0.6492  0.6492  0.4938  0.4938
  0.4920  0.4920  0.0615  0.0615  0.0074  0.0074  0.0049  0.0169  0.0588  0.2249
  0.2249  0.3162  0.2235  0.2235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.27456576
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282026.49656945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35957163
  PAW double counting   =     21602.03061819   -21651.81402140
  entropy T*S    EENTRO =        -0.01230204
  eigenvalues    EBANDS =     -3058.61888305
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.09716751 eV

  energy without entropy =     -473.08486547  energy(sigma->0) =     -473.09101649


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.1539: real time      1.1595
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    120.7772: real time    121.7404
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.1838: real time      4.2121
    MIXING:  cpu time      0.1425: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    126.2639: real time    127.2620

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.9944306E-03  (-0.1516441E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0160956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916668     -2.053696 electrons x Angstroem
 Tr[quadrupol]     -2861.188556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195426 eV
 added-field ion interaction         39.562010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15599E+00    rms(broyden)= 0.15599E+00
  rms(prec ) = 0.15947E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8958
  2.5463  2.5463  2.2033  2.2033  2.1490  1.9489  1.9489  1.2134  1.2134  1.4433
  1.4433  1.0984  1.0984  1.2076  1.0853  1.0853  0.8035  0.8035  0.9691  0.8165
  0.7031  0.7031  0.4038  0.4038  0.5954  0.5954  0.4531  0.4531  0.3371  0.3371
  0.1749  0.1749  0.2572  0.2319  0.0077  0.0077  0.0186  0.0186  0.0651  0.0651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.26996929
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282026.66058769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.36044662
  PAW double counting   =     21602.10589255   -21651.88942816
  entropy T*S    EENTRO =        -0.01225396
  eigenvalues    EBANDS =     -3058.45205344
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.09816194 eV

  energy without entropy =     -473.08590799  energy(sigma->0) =     -473.09203496


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.1540: real time      1.1600
    SETDIJ:  cpu time      0.0053: real time      0.0055
     EDDAV:  cpu time    127.6904: real time    128.7371
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2017: real time      4.2304
    MIXING:  cpu time      0.1372: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time    133.1895: real time    134.2722

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.3976785E-02  (-0.9329731E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0324249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912340     -2.044001 electrons x Angstroem
 Tr[quadrupol]     -2861.218904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193585 eV
 added-field ion interaction         39.375242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13889E+00    rms(broyden)= 0.13889E+00
  rms(prec ) = 0.16072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8986
  2.5537  2.5537  2.2165  2.2165  2.1669  1.9409  1.9409  1.5996  1.5996  1.2182
  1.2182  1.1761  1.0260  1.0260  1.0922  1.0922  0.8007  0.8007  0.9174  0.8800
  0.8800  0.4081  0.4081  0.6793  0.6793  0.6747  0.5117  0.5117  0.4590  0.3717
  0.1628  0.1628  0.2673  0.2185  0.2185  0.0089  0.0089  0.0074  0.0499  0.0499
  0.0707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.08504222
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282026.36339570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35226003
  PAW double counting   =     21601.70689182   -21651.49148777
  entropy T*S    EENTRO =        -0.00564174
  eigenvalues    EBANDS =     -3058.56566043
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.10213873 eV

  energy without entropy =     -473.09649699  energy(sigma->0) =     -473.09931786


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.1561: real time      1.1617
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    112.7568: real time    113.6433
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1939: real time      4.2256
    MIXING:  cpu time      0.1419: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    118.2552: real time    119.1800

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2425602E-02  (-0.7483875E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0316023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.914152     -2.048059 electrons x Angstroem
 Tr[quadrupol]     -2861.064652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194355 eV
 added-field ion interaction         39.453419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13718E+00    rms(broyden)= 0.13718E+00
  rms(prec ) = 0.15840E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9046
  2.6422  2.6422  2.1843  2.1602  2.1602  1.9740  1.9740  1.5986  1.5986  1.2884
  1.2884  1.3492  1.3492  1.1759  1.0840  1.0840  0.6651  0.6651  0.8839  0.8483
  0.8483  0.5774  0.5774  0.6617  0.6617  0.6165  0.6165  0.1985  0.1985  0.3460
  0.3460  0.4613  0.3581  0.2716  0.2131  0.2131  0.0062  0.0097  0.0097  0.0573
  0.0573  0.0704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.16245023
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282025.35452677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35402879
  PAW double counting   =     21601.53812313   -21651.32156324
  entropy T*S    EENTRO =        -0.00592260
  eigenvalues    EBANDS =     -3059.65215550
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.09971313 eV

  energy without entropy =     -473.09379052  energy(sigma->0) =     -473.09675182


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.1530: real time      1.1601
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time    124.0791: real time    125.0655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2003: real time      4.2280
    MIXING:  cpu time      0.1450: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time    129.5870: real time    130.6092

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.6046215E-02  (-0.7216810E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0268081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916374     -2.053039 electrons x Angstroem
 Tr[quadrupol]     -2861.039661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195301 eV
 added-field ion interaction         39.549346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13036E+00    rms(broyden)= 0.13036E+00
  rms(prec ) = 0.14169E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9220
  2.5151  2.5151  2.2342  2.1856  2.1856  1.9338  1.9338  1.7540  1.7540  1.4782
  1.4782  0.8762  0.8762  1.2305  1.1583  1.1583  0.9946  0.9946  0.8928  0.8928
  0.9044  0.9044  0.6099  0.6099  0.2279  0.2279  0.3917  0.3917  0.6234  0.6234
  0.6566  0.6566  0.0106  0.0106  0.0059  0.0499  0.0499  0.0699  0.4541  0.2216
  0.2656  0.3190  0.3190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.25743065
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282025.26541706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.35822154
  PAW double counting   =     21601.85807525   -21651.64044843
  entropy T*S    EENTRO =        -0.00872161
  eigenvalues    EBANDS =     -3059.83266009
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.09366691 eV

  energy without entropy =     -473.08494530  energy(sigma->0) =     -473.08930611


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.1512: real time      1.1591
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    120.2024: real time    121.1688
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1901: real time      4.2179
    MIXING:  cpu time      0.1539: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time    125.7042: real time    126.7071

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.1053453E-01  (-0.4157168E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0088335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919737     -2.060574 electrons x Angstroem
 Tr[quadrupol]     -2861.002403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196737 eV
 added-field ion interaction         39.694496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16306E+00    rms(broyden)= 0.16306E+00
  rms(prec ) = 0.17326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9687
  2.7475  2.7475  2.0604  2.0604  2.2818  2.2818  2.1441  1.9910  1.9910  1.5726
  1.5125  1.5125  1.1034  1.1034  1.2178  1.0753  1.0753  0.9188  0.9188  0.9878
  0.9878  0.5591  0.5591  0.8113  0.8113  0.7450  0.6304  0.6304  0.6467  0.4802
  0.4802  0.3466  0.3466  0.3194  0.2738  0.2088  0.2088  0.0046  0.0099  0.0099
  0.0871  0.0523  0.0523  0.0585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.40114454
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282024.20800902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34747948
  PAW double counting   =     21601.53728585   -21651.31640523
  entropy T*S    EENTRO =        -0.01340411
  eigenvalues    EBANDS =     -3061.01107672
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.08313238 eV

  energy without entropy =     -473.06972827  energy(sigma->0) =     -473.07643033


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.1539: real time      1.1603
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    121.3373: real time    122.3337
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      4.1892: real time      4.2229
    MIXING:  cpu time      0.1397: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time    126.8265: real time    127.8639

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1164882E-01  (-0.6349243E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0186045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919848     -2.060822 electrons x Angstroem
 Tr[quadrupol]     -2860.786405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196784 eV
 added-field ion interaction         39.699275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11293E+00    rms(broyden)= 0.11293E+00
  rms(prec ) = 0.11522E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9306
  2.3876  2.3876  2.2952  2.2952  2.0965  2.0965  2.0875  2.0875  1.5998  1.0705
  1.0705  1.2996  1.2996  1.1053  1.1053  1.0400  1.0400  0.4986  0.4986  0.8895
  0.8895  0.5983  0.5983  0.6979  0.6979  0.6416  0.6416  0.4367  0.4367  0.2907
  0.2907  0.1823  0.1823  0.1786  0.0629  0.0629  0.0615  0.0082  0.0082  0.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.40587553
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282021.18601329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33039599
  PAW double counting   =     21600.85413689   -21650.63065461
  entropy T*S    EENTRO =        -0.01221350
  eigenvalues    EBANDS =     -3064.01286341
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07148356 eV

  energy without entropy =     -473.05927006  energy(sigma->0) =     -473.06537681


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.1523: real time      1.1603
    SETDIJ:  cpu time      0.0075: real time      0.0076
     EDDAV:  cpu time    123.1833: real time    124.2126
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      4.2042: real time      4.2330
    MIXING:  cpu time      0.1381: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time    128.6889: real time    129.7557

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.2662965E-02  (-0.3129187E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9927140 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924960     -2.072275 electrons x Angstroem
 Tr[quadrupol]     -2860.760270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198978 eV
 added-field ion interaction         39.919905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23630E+00    rms(broyden)= 0.23630E+00
  rms(prec ) = 0.28526E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9390
  2.7344  2.4114  2.4114  2.3436  2.1406  2.1406  1.9872  1.9872  1.6686  1.0155
  1.0155  1.3693  1.3693  1.2150  1.2150  1.0695  1.0695  0.5303  0.5303  0.7965
  0.7965  0.7850  0.7850  0.6873  0.6873  0.6500  0.5227  0.5227  0.3792  0.3792
  0.2449  0.2449  0.2644  0.1621  0.1621  0.0082  0.0082  0.0037  0.0586  0.0586
  0.0686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.62431259
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282019.81377486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32642327
  PAW double counting   =     21600.94318993   -21650.71757813
  entropy T*S    EENTRO =        -0.01315171
  eigenvalues    EBANDS =     -3065.60342045
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.07414653 eV

  energy without entropy =     -473.06099481  energy(sigma->0) =     -473.06757067


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.1531: real time      1.1591
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    110.8753: real time    111.7813
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1990: real time      4.2268
    MIXING:  cpu time      0.1410: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    116.3750: real time    117.3160

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.8395399E-02  (-0.6817439E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9965548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.924646     -2.071570 electrons x Angstroem
 Tr[quadrupol]     -2860.758328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198843 eV
 added-field ion interaction         39.906326 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17812E+00    rms(broyden)= 0.17812E+00
  rms(prec ) = 0.21873E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9441
  2.7698  2.6031  2.6031  2.1772  2.1772  2.3090  1.9677  1.9677  1.0345  1.0345
  1.6126  1.2232  1.2232  1.3115  1.3115  1.2421  1.2421  0.8142  0.8142  0.5184
  0.5184  0.8061  0.8061  0.6887  0.6887  0.7092  0.6185  0.6185  0.3551  0.3551
  0.2854  0.2585  0.2585  0.1910  0.1910  0.1658  0.0657  0.0657  0.0183  0.0183
  0.0037  0.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.61086896
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282019.66849503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33516936
  PAW double counting   =     21601.68931320   -21651.46453261
  entropy T*S    EENTRO =        -0.01516574
  eigenvalues    EBANDS =     -3065.73276210
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06575113 eV

  energy without entropy =     -473.05058538  energy(sigma->0) =     -473.05816825


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.1526: real time      1.1583
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    108.9053: real time    109.7648
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      4.1904: real time      4.2190
    MIXING:  cpu time      0.1483: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time    114.4136: real time    115.3082

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.7524015E-02  (-0.2345527E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0087975 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.922674     -2.067153 electrons x Angstroem
 Tr[quadrupol]     -2860.904479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197995 eV
 added-field ion interaction         39.821241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10640E+00    rms(broyden)= 0.10640E+00
  rms(prec ) = 0.12115E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9578
  2.7587  2.6006  2.6006  2.2550  2.2550  2.2883  2.0101  1.9486  1.9486  1.6327
  1.0012  1.0012  1.2727  1.2216  1.2216  1.1746  1.0743  0.9766  0.9766  0.7539
  0.7539  0.5622  0.5622  0.7410  0.5797  0.5797  0.6413  0.6413  0.5716  0.5716
  0.3948  0.3948  0.2567  0.1974  0.1974  0.1880  0.1880  0.0099  0.0099  0.0036
  0.0500  0.0500  0.0666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.52663083
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282020.52183079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33589934
  PAW double counting   =     21601.65154091   -21651.42769017
  entropy T*S    EENTRO =        -0.01443939
  eigenvalues    EBANDS =     -3064.78819067
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.05822711 eV

  energy without entropy =     -473.04378772  energy(sigma->0) =     -473.05100742


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.1545: real time      1.1605
    SETDIJ:  cpu time      0.0055: real time      0.0057
     EDDAV:  cpu time    118.6551: real time    119.6194
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1826: real time      4.2200
    MIXING:  cpu time      0.1525: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time    124.1510: real time    125.1597

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.8609557E-03  (-0.2167395E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0009281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.922737     -2.067293 electrons x Angstroem
 Tr[quadrupol]     -2861.113026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198022 eV
 added-field ion interaction         39.823934 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14587E+00    rms(broyden)= 0.14587E+00
  rms(prec ) = 0.17867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9788
  2.9374  2.7114  2.7114  2.3491  2.3491  2.4228  2.0983  1.9732  1.9732  1.6323
  0.9874  0.9874  1.1858  1.1858  1.3029  1.3029  1.2104  1.2104  0.8443  0.8443
  0.8846  0.7029  0.7029  0.4975  0.4975  0.7357  0.6723  0.6723  0.5648  0.5648
  0.2789  0.2789  0.4007  0.4007  0.2760  0.2760  0.1281  0.1281  0.0495  0.0495
  0.0084  0.0084  0.0038  0.0665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.52929737
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282021.54071126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34040046
  PAW double counting   =     21601.82877618   -21651.60359572
  entropy T*S    EENTRO =        -0.01530406
  eigenvalues    EBANDS =     -3063.77780387
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.05908807 eV

  energy without entropy =     -473.04378401  energy(sigma->0) =     -473.05143604


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.1514: real time      1.1575
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    121.0578: real time    122.0048
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.2016: real time      4.2270
    MIXING:  cpu time      0.1416: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    126.5590: real time    127.5382

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.2833274E-02  (-0.9326632E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0024903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.921609     -2.064766 electrons x Angstroem
 Tr[quadrupol]     -2861.361799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197538 eV
 added-field ion interaction         39.775250 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12985E+00    rms(broyden)= 0.12985E+00
  rms(prec ) = 0.15937E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9721
  3.3555  2.7957  2.7957  2.3269  2.1807  2.1807  2.0673  1.6087  1.6087  1.2505
  1.2505  1.1580  1.1580  0.8976  0.8976  1.2719  1.1241  1.1241  0.8014  0.8014
  0.7376  0.5027  0.5027  0.6312  0.5909  0.5909  0.4886  0.4886  0.1709  0.1709
  0.4278  0.2849  0.2849  0.0383  0.0383  0.0021  0.0109  0.1254  0.0564  0.0859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.48109716
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282022.91588132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.34307411
  PAW double counting   =     21601.55097695   -21651.32512355
  entropy T*S    EENTRO =        -0.01532132
  eigenvalues    EBANDS =     -3062.35492967
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.05625479 eV

  energy without entropy =     -473.04093348  energy(sigma->0) =     -473.04859413


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.1474: real time      1.1541
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time    129.2741: real time    130.2983
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.1884: real time      4.2179
    MIXING:  cpu time      0.1359: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time    134.7550: real time    135.8160

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.4826227E-02  (-0.6022689E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0002128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916847     -2.054098 electrons x Angstroem
 Tr[quadrupol]     -2862.410652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195503 eV
 added-field ion interaction         39.569756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12227E+00    rms(broyden)= 0.12227E+00
  rms(prec ) = 0.15530E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9790
  3.7582  2.5817  2.5817  2.3365  2.2713  2.2713  2.0477  1.7928  1.7928  1.4690
  1.2789  1.2789  1.1601  1.1601  0.9015  0.9015  1.1188  1.0633  0.8023  0.8023
  0.7623  0.7623  0.6646  0.6646  0.6592  0.4386  0.4386  0.4336  0.4336  0.1694
  0.1694  0.3608  0.2948  0.1964  0.1104  0.1015  0.0505  0.0216  0.0216  0.0027
  0.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.27763937
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282028.41153099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33808263
  PAW double counting   =     21599.87057562   -21649.64055046
  entropy T*S    EENTRO =        -0.01576012
  eigenvalues    EBANDS =     -3056.64973747
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.05142857 eV

  energy without entropy =     -473.03566845  energy(sigma->0) =     -473.04354851


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.1451: real time      1.1506
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    114.7509: real time    115.6642
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.1695: real time      4.1967
    MIXING:  cpu time      0.1431: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    120.2153: real time    121.1620

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.2116272E-02  (-0.1452530E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0043502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.914362     -2.048530 electrons x Angstroem
 Tr[quadrupol]     -2862.698235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194444 eV
 added-field ion interaction         39.462489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97641E-01    rms(broyden)= 0.97641E-01
  rms(prec ) = 0.12235E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9810
  3.7545  2.5807  2.5807  2.3043  2.3043  2.2275  2.2275  1.7518  1.7518  1.4079
  1.4079  1.3868  1.1814  1.1814  1.1721  0.9011  0.9011  1.0068  0.5743  0.5743
  0.8221  0.8221  0.8119  0.6842  0.6842  0.6285  0.6285  0.5357  0.4616  0.4616
  0.3839  0.1652  0.1652  0.2151  0.1689  0.1689  0.0682  0.0682  0.0296  0.0296
  0.0162  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.17143057
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282029.56318432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33602513
  PAW double counting   =     21599.57385728   -21649.34323050
  entropy T*S    EENTRO =        -0.01552415
  eigenvalues    EBANDS =     -3055.38853916
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04931229 eV

  energy without entropy =     -473.03378815  energy(sigma->0) =     -473.04155022


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.1444: real time      1.1502
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time    121.2886: real time    122.3001
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1877: real time      4.2221
    MIXING:  cpu time      0.1460: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time    126.7741: real time    127.8270

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.1892096E-02  (-0.2774692E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0097906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.912303     -2.043918 electrons x Angstroem
 Tr[quadrupol]     -2862.936755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193570 eV
 added-field ion interaction         39.373655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65925E-01    rms(broyden)= 0.65924E-01
  rms(prec ) = 0.78782E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0074
  3.7569  2.5433  2.5433  2.3191  2.3191  2.3317  2.3317  1.7312  1.7312  1.6268
  1.6268  1.3877  1.3877  0.9188  0.9188  1.1257  1.1257  1.0378  1.0378  0.8072
  0.8072  0.8328  0.8328  0.6652  0.6652  0.6853  0.6853  0.4690  0.4690  0.5050
  0.5050  0.1425  0.1425  0.3741  0.2703  0.2703  0.1397  0.0902  0.0553  0.0553
  0.0022  0.0129  0.0338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       133.08347080
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282030.68280259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33282350
  PAW double counting   =     21599.29753489   -21649.06728838
  entropy T*S    EENTRO =        -0.01476207
  eigenvalues    EBANDS =     -3054.17624918
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04742020 eV

  energy without entropy =     -473.03265813  energy(sigma->0) =     -473.04003916


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.1415: real time      1.1492
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    122.1663: real time    123.1490
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1987: real time      4.2270
    MIXING:  cpu time      0.1538: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time    127.6667: real time    128.6867

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.7067372E-03  (-0.1566340E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0162760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.908389     -2.035149 electrons x Angstroem
 Tr[quadrupol]     -2863.522152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191912 eV
 added-field ion interaction         39.204729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43081E-01    rms(broyden)= 0.43081E-01
  rms(prec ) = 0.44678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0169
  3.6689  2.5901  2.5901  2.5691  2.5691  2.3140  2.3140  1.7068  1.7068  1.5760
  1.5760  1.5186  1.3326  1.3326  1.1616  1.1616  0.9424  0.9424  0.9965  0.7235
  0.7235  0.7902  0.7902  0.8220  0.8220  0.6664  0.6628  0.6628  0.5324  0.5324
  0.1400  0.1400  0.4447  0.4447  0.0597  0.0597  0.0023  0.0086  0.0320  0.0980
  0.1803  0.1803  0.2820  0.3732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.91620216
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282033.17644888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32842672
  PAW double counting   =     21599.23565250   -21649.00689680
  entropy T*S    EENTRO =        -0.01342890
  eigenvalues    EBANDS =     -3051.51007310
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04671346 eV

  energy without entropy =     -473.03328456  energy(sigma->0) =     -473.03999901


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.1440: real time      1.1507
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    119.3929: real time    120.3406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1900: real time      4.2201
    MIXING:  cpu time      0.1410: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    124.8745: real time    125.8599

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.1769606E-02  (-0.1852937E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0253383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904106     -2.025554 electrons x Angstroem
 Tr[quadrupol]     -2864.113108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190107 eV
 added-field ion interaction         39.019884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60559E-01    rms(broyden)= 0.60559E-01
  rms(prec ) = 0.75813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9815
  2.6947  2.6947  2.7146  2.2396  2.2396  2.2049  1.9657  1.7604  1.7604  1.6915
  1.6915  1.6822  1.2023  0.8743  0.8743  0.8143  0.8143  0.8803  0.8803  0.7772
  0.7772  0.5931  0.5931  0.6039  0.6039  0.6569  0.6569  0.3196  0.3196  0.3721
  0.3721  0.3169  0.1946  0.1946  0.0887  0.0569  0.0569  0.0052  0.0108  0.0108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.73316253
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282036.14438130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33130934
  PAW double counting   =     21599.89292942   -21649.66559521
  entropy T*S    EENTRO =        -0.00968900
  eigenvalues    EBANDS =     -3048.36607167
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04848307 eV

  energy without entropy =     -473.03879406  energy(sigma->0) =     -473.04363856


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.1413: real time      1.1496
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time    120.6809: real time    121.6378
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      4.1962: real time      4.2236
    MIXING:  cpu time      0.1378: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time    126.1646: real time    127.1584

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.1048629E-02  (-0.9914469E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0226077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905519     -2.028719 electrons x Angstroem
 Tr[quadrupol]     -2864.037498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190701 eV
 added-field ion interaction         39.080863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44729E-01    rms(broyden)= 0.44729E-01
  rms(prec ) = 0.55052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9800
  3.0600  2.6586  2.6586  2.2560  2.2560  2.1696  1.7059  1.7059  1.9593  1.6989
  1.6989  1.7473  0.9133  0.9133  1.2003  0.8404  0.8404  0.8963  0.8963  0.7735
  0.7735  0.6447  0.6447  0.6490  0.6490  0.5464  0.5464  0.3117  0.3117  0.4760
  0.4760  0.3282  0.3282  0.2573  0.1163  0.1163  0.0644  0.0644  0.0030  0.0069
  0.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.79354663
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282034.86960242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32351762
  PAW double counting   =     21598.90968504   -21648.68037159
  entropy T*S    EENTRO =        -0.01082467
  eigenvalues    EBANDS =     -3049.69323790
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04743444 eV

  energy without entropy =     -473.03660976  energy(sigma->0) =     -473.04202210


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.1437: real time      1.1494
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    109.9777: real time    110.8384
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.1896: real time      4.2186
    MIXING:  cpu time      0.1412: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    115.4587: real time    116.3549

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1210972E-03  (-0.3097125E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0236002 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.903716     -2.024679 electrons x Angstroem
 Tr[quadrupol]     -2864.362610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189943 eV
 added-field ion interaction         39.003037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46267E-01    rms(broyden)= 0.46267E-01
  rms(prec ) = 0.58513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0073
  3.0302  2.6444  2.6444  2.4970  2.4970  2.0817  2.0434  2.0434  1.7658  1.7658
  1.5656  1.5656  0.8792  0.8792  1.0794  1.0794  0.8505  0.8505  1.0077  1.0077
  0.2623  0.2623  0.0045  0.0099  0.0099  0.0637  0.0637  0.1427  0.1427  0.5888
  0.5888  0.7096  0.7096  0.7716  0.7448  0.3205  0.3486  0.4825  0.4825  0.6131
  0.6131  0.5930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.71648021
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282036.32174690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32153783
  PAW double counting   =     21598.39178683   -21648.16177610
  entropy T*S    EENTRO =        -0.01051731
  eigenvalues    EBANDS =     -3048.16293074
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04731334 eV

  energy without entropy =     -473.03679603  energy(sigma->0) =     -473.04205469


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.1396: real time      1.1456
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    116.1076: real time    117.1611
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2106: real time      4.2376
    MIXING:  cpu time      0.1473: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time    121.6114: real time    122.6993

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.3259971E-03  (-0.5351773E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0254962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899665     -2.015604 electrons x Angstroem
 Tr[quadrupol]     -2865.233517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188244 eV
 added-field ion interaction         38.828213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52249E-01    rms(broyden)= 0.52249E-01
  rms(prec ) = 0.68088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0315
  3.6643  3.0507  2.4799  2.4799  2.2424  2.1662  2.1662  1.9843  1.6571  1.6571
  1.7176  1.7176  1.2601  0.9325  0.9325  1.1189  1.1189  0.8363  0.8363  0.0046
  0.0101  0.0101  0.0652  0.0652  0.1179  0.1179  0.2848  0.2848  0.3171  0.3692
  0.3692  0.5846  0.5846  0.8970  0.8970  0.6958  0.6958  0.5592  0.5592  0.7808
  0.7808  0.6424  0.6424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.54335481
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282040.41779483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31711723
  PAW double counting   =     21597.46134306   -21647.23085532
  entropy T*S    EENTRO =        -0.00988309
  eigenvalues    EBANDS =     -3043.89012205
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04698734 eV

  energy without entropy =     -473.03710425  energy(sigma->0) =     -473.04204580


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.1381: real time      1.1438
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    119.2490: real time    120.2185
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1947: real time      4.2219
    MIXING:  cpu time      0.1518: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time    124.7399: real time    125.7432

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.9749615E-03  (-0.5676638E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0243125 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896663     -2.008877 electrons x Angstroem
 Tr[quadrupol]     -2866.097201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186989 eV
 added-field ion interaction         38.698621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41600E-01    rms(broyden)= 0.41600E-01
  rms(prec ) = 0.53374E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0423
  3.9916  3.0168  2.5417  2.5417  2.0958  2.0958  2.0504  1.8816  1.8816  1.6358
  1.6358  1.6702  1.6702  1.1747  1.1747  0.9043  0.9043  1.0957  0.7884  0.7884
  0.9018  0.9018  0.2733  0.2733  0.0042  0.0099  0.0099  0.0635  0.0635  0.6000
  0.6000  0.1136  0.1920  0.3508  0.3508  0.3148  0.6801  0.6801  0.8133  0.5749
  0.5749  0.6592  0.6592  0.6580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.41501706
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282044.12769819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31242551
  PAW double counting   =     21597.17184545   -21646.94077028
  entropy T*S    EENTRO =        -0.01074103
  eigenvalues    EBANDS =     -3040.04594374
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04601238 eV

  energy without entropy =     -473.03527135  energy(sigma->0) =     -473.04064187


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.1380: real time      1.1458
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    122.9314: real time    123.9078
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1961: real time      4.2296
    MIXING:  cpu time      0.1408: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time    128.4130: real time    129.4318

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.7066918E-03  (-0.3468968E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0228185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894613     -2.004284 electrons x Angstroem
 Tr[quadrupol]     -2866.900360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186135 eV
 added-field ion interaction         38.610149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37454E-01    rms(broyden)= 0.37454E-01
  rms(prec ) = 0.45301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0225
  3.0122  2.6293  2.6293  2.5760  2.5760  1.8070  1.8070  1.8618  1.5152  1.5152
  1.5829  1.4154  1.4154  1.2682  1.0740  1.0740  0.9012  0.9012  0.7325  0.7325
  0.7608  0.7608  0.0042  0.0042  0.0138  0.0813  0.0813  0.2651  0.2651  0.2349
  0.3379  0.3379  0.8663  0.4720  0.4720  0.4203  0.5272  0.5272  0.7426  0.6967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.32739963
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282047.85389612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31206099
  PAW double counting   =     21597.61580635   -21647.38530169
  entropy T*S    EENTRO =        -0.01137636
  eigenvalues    EBANDS =     -3036.22985131
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04530569 eV

  energy without entropy =     -473.03392933  energy(sigma->0) =     -473.03961751


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.1400: real time      1.1469
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    118.9854: real time    119.9556
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1731: real time      4.2157
    MIXING:  cpu time      0.1371: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time    124.4420: real time    125.4624

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.6964010E-03  (-0.1589817E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0163593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.899318     -2.014826 electrons x Angstroem
 Tr[quadrupol]     -2866.884205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188098 eV
 added-field ion interaction         38.813230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41381E-01    rms(broyden)= 0.41381E-01
  rms(prec ) = 0.43302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0169
  3.0731  2.7621  2.7621  2.5605  2.5605  1.8734  1.7489  1.7489  1.6165  1.6165
  1.6050  1.3419  1.3419  1.1600  1.1600  0.8859  0.8859  0.9618  0.9618  0.3254
  0.3254  0.0045  0.0045  0.0144  0.0418  0.0715  0.7245  0.7245  0.3277  0.3277
  0.7537  0.7537  0.2380  0.4903  0.4903  0.3913  0.3913  0.5614  0.5614  0.7086
  0.8351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.52851727
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282046.66812292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30885697
  PAW double counting   =     21598.00373174   -21647.77055412
  entropy T*S    EENTRO =        -0.01342427
  eigenvalues    EBANDS =     -3037.61485959
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04600209 eV

  energy without entropy =     -473.03257782  energy(sigma->0) =     -473.03928996


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.1396: real time      1.1453
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    109.3637: real time    110.2373
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2207: real time      4.2499
    MIXING:  cpu time      0.1419: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    114.8723: real time    115.7815

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.8146389E-03  (-0.2190462E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0183218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.898286     -2.012514 electrons x Angstroem
 Tr[quadrupol]     -2867.117486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187667 eV
 added-field ion interaction         38.768684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29947E-01    rms(broyden)= 0.29947E-01
  rms(prec ) = 0.31737E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0269
  3.1441  2.9008  2.9008  2.5734  2.5734  1.9037  1.9037  1.9864  1.6199  1.6199
  1.6632  1.2055  1.2055  1.2124  1.2124  0.8766  0.8766  0.9307  0.9307  0.7866
  0.7866  0.8414  0.8414  0.6999  0.6999  0.5088  0.5088  0.3177  0.3177  0.0036
  0.0036  0.0154  0.0563  0.0972  0.6525  0.6525  0.2853  0.2853  0.3077  0.3077
  0.5323  0.3826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.48440252
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282047.93997639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30880375
  PAW double counting   =     21598.22448617   -21647.99138988
  entropy T*S    EENTRO =        -0.01284468
  eigenvalues    EBANDS =     -3036.29852178
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04518745 eV

  energy without entropy =     -473.03234277  energy(sigma->0) =     -473.03876511


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.1455: real time      1.1513
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    119.9968: real time    120.9570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1910: real time      4.2178
    MIXING:  cpu time      0.1448: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time    125.4846: real time    126.4815

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.3678725E-04  (-0.5962069E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0218128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.895793     -2.006929 electrons x Angstroem
 Tr[quadrupol]     -2867.816149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186627 eV
 added-field ion interaction         38.661100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37963E-01    rms(broyden)= 0.37962E-01
  rms(prec ) = 0.45765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0512
  3.1819  2.9550  2.9550  2.5713  2.5713  2.0606  2.0606  1.9078  1.5804  1.5804
  1.6301  1.6301  1.3507  1.3507  1.1602  1.1065  1.1065  0.8558  0.8558  0.9413
  0.9413  0.6824  0.6824  0.5685  0.5685  0.8434  0.7372  0.7372  0.3118  0.3118
  0.0041  0.0041  0.0148  0.0561  0.1125  0.3020  0.3020  0.2160  0.3545  0.3545
  0.5748  0.5748  0.5344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.37785893
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282050.83924655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30304418
  PAW double counting   =     21598.31459225   -21648.08102126
  entropy T*S    EENTRO =        -0.01156408
  eigenvalues    EBANDS =     -3033.28874055
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04522424 eV

  energy without entropy =     -473.03366016  energy(sigma->0) =     -473.03944220


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.1368: real time      1.1433
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    117.1312: real time    118.0852
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      4.1928: real time      4.2211
    MIXING:  cpu time      0.1531: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time    122.6209: real time    123.6104

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.4984457E-03  (-0.2467119E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0198133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894376     -2.003755 electrons x Angstroem
 Tr[quadrupol]     -2868.628422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186037 eV
 added-field ion interaction         38.599947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31505E-01    rms(broyden)= 0.31505E-01
  rms(prec ) = 0.35217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0550
  3.3046  3.0830  3.0830  2.4140  2.4140  2.3998  2.0076  1.8449  1.8449  1.6316
  1.6316  1.6301  1.2978  1.2978  1.1251  1.0748  1.0748  0.3025  0.3025  0.0055
  0.0055  0.0130  0.0568  0.1486  0.1486  0.6531  0.6531  0.8684  0.8684  0.9085
  0.9085  0.6621  0.6621  0.3220  0.3220  0.3572  0.3572  0.8445  0.8445  0.7216
  0.7216  0.5206  0.5206  0.5594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.31729564
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282054.17939491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30254393
  PAW double counting   =     21598.65792230   -21648.42418320
  entropy T*S    EENTRO =        -0.01227654
  eigenvalues    EBANDS =     -3029.88648584
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04472579 eV

  energy without entropy =     -473.03244925  energy(sigma->0) =     -473.03858752


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.1344: real time      1.1405
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    120.7108: real time    121.7252
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1766: real time      4.2172
    MIXING:  cpu time      0.1398: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time    126.1679: real time    127.2305

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.1284968E-03  (-0.6184166E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0168764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.893062     -2.000811 electrons x Angstroem
 Tr[quadrupol]     -2869.440239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185491 eV
 added-field ion interaction         38.543237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33353E-01    rms(broyden)= 0.33352E-01
  rms(prec ) = 0.35006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0507
  3.6795  2.6892  2.6892  2.3918  2.3918  1.9042  1.9042  1.5129  1.5129  1.7820
  1.7636  1.5747  1.5747  1.0960  1.0960  1.1426  0.9403  0.9403  0.8246  0.8246
  0.0121  0.0121  0.0039  0.0571  0.0913  0.2198  0.2198  0.4063  0.4063  0.6399
  0.6399  0.8813  0.5821  0.5821  0.6529  0.6529  0.3825  0.3825  0.4832  0.4832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.26113207
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282057.42035527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.29893942
  PAW double counting   =     21598.81713013   -21648.58312838
  entropy T*S    EENTRO =        -0.01343404
  eigenvalues    EBANDS =     -3026.58473406
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04459730 eV

  energy without entropy =     -473.03116325  energy(sigma->0) =     -473.03788028


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.1331: real time      1.1468
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time    117.5358: real time    118.4820
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1937: real time      4.2253
    MIXING:  cpu time      0.1367: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time    123.0055: real time    123.9981

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2041705E-03  (-0.6937538E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0192690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894226     -2.003419 electrons x Angstroem
 Tr[quadrupol]     -2869.298798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185975 eV
 added-field ion interaction         38.593479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36373E-01    rms(broyden)= 0.36373E-01
  rms(prec ) = 0.39512E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0615
  3.6782  2.6942  2.6942  2.3877  2.3877  2.1541  2.1541  1.7872  1.7158  1.6244
  1.6244  1.4368  1.4368  1.1405  1.1405  1.1886  1.1173  0.7982  0.7982  0.8654
  0.8654  0.6362  0.6362  0.0047  0.0160  0.0160  0.0567  0.1135  0.2124  0.2124
  0.4134  0.4134  0.7578  0.7578  0.5929  0.5929  0.4932  0.4932  0.3263  0.4397
  0.6456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.31088967
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282056.87070757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30381432
  PAW double counting   =     21599.02034053   -21648.78720423
  entropy T*S    EENTRO =        -0.01236937
  eigenvalues    EBANDS =     -3027.18941766
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04480147 eV

  energy without entropy =     -473.03243210  energy(sigma->0) =     -473.03861678


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.1352: real time      1.1428
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    112.8155: real time    113.6950
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      4.1945: real time      4.2238
    MIXING:  cpu time      0.1408: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    118.2929: real time    119.2101

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1610049E-04  (-0.1995852E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0222282 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892719     -2.000042 electrons x Angstroem
 Tr[quadrupol]     -2870.013976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185348 eV
 added-field ion interaction         38.528431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45662E-01    rms(broyden)= 0.45662E-01
  rms(prec ) = 0.54834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0843
  4.0350  2.8911  2.5910  2.5910  2.4220  1.9884  1.9884  1.9268  1.9268  1.7982
  1.5791  1.3035  1.3035  1.3990  1.1809  1.1809  1.1274  0.8465  0.8465  0.9642
  0.9642  0.8610  0.8610  0.6034  0.6034  0.0045  0.0045  0.0244  0.0528  0.0879
  0.2170  0.2170  0.4464  0.4464  0.6528  0.6528  0.5956  0.5956  0.4969  0.4969
  0.3839  0.3839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.24646780
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282059.49133245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30381518
  PAW double counting   =     21598.56654238   -21648.33357667
  entropy T*S    EENTRO =        -0.01118037
  eigenvalues    EBANDS =     -3024.50537405
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04478537 eV

  energy without entropy =     -473.03360500  energy(sigma->0) =     -473.03919518


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.1366: real time      1.1426
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    116.0019: real time    116.9262
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.1873: real time      4.2144
    MIXING:  cpu time      0.1465: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time    121.4789: real time    122.4370

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.9032006E-03  (-0.2529287E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0192518 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891981     -1.998388 electrons x Angstroem
 Tr[quadrupol]     -2870.961974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185042 eV
 added-field ion interaction         38.496575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31710E-01    rms(broyden)= 0.31710E-01
  rms(prec ) = 0.34622E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0962
  4.2042  3.1834  2.7092  2.7092  2.4503  2.0888  2.0888  1.8108  1.7665  1.7665
  1.6232  1.6232  1.3098  1.3098  1.1292  1.1292  1.0950  1.0950  0.0050  0.0050
  0.0230  0.0452  0.1120  0.2045  0.2045  0.9444  0.9444  0.8297  0.8297  0.4481
  0.4481  0.6196  0.6196  0.2976  0.8027  0.7191  0.7191  0.4834  0.4834  0.5782
  0.5782  0.5494  0.5494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.21491816
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282063.00056329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30303898
  PAW double counting   =     21598.37199834   -21648.13909352
  entropy T*S    EENTRO =        -0.01238208
  eigenvalues    EBANDS =     -3020.96165160
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04388217 eV

  energy without entropy =     -473.03150009  energy(sigma->0) =     -473.03769113


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.1345: real time      1.1401
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    115.8647: real time    116.7793
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1918: real time      4.2252
    MIXING:  cpu time      0.1506: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time    121.3482: real time    122.3026

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.8319328E-03  (-0.1689253E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0196925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.889798     -1.993496 electrons x Angstroem
 Tr[quadrupol]     -2872.417163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184137 eV
 added-field ion interaction         38.402335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30762E-01    rms(broyden)= 0.30762E-01
  rms(prec ) = 0.34144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1275
  5.0621  3.2929  2.6853  2.6853  2.4514  2.1116  1.9513  1.9513  1.8586  1.8586
  1.6395  1.6395  1.2966  1.2966  1.1296  1.1296  1.2085  1.1252  0.8203  0.8203
  1.0693  0.9662  0.9662  0.0077  0.0077  0.0159  0.0554  0.1058  0.2422  0.2422
  0.4513  0.4513  0.2477  0.6108  0.6108  0.8174  0.8174  0.4853  0.4853  0.5880
  0.5880  0.6560  0.5536  0.5536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       132.12158350
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282068.54945729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30145118
  PAW double counting   =     21598.23978862   -21648.00710187
  entropy T*S    EENTRO =        -0.01229612
  eigenvalues    EBANDS =     -3015.31687109
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04305023 eV

  energy without entropy =     -473.03075411  energy(sigma->0) =     -473.03690217


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.1297: real time      1.1356
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    112.6032: real time    113.5560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1880: real time      4.2148
    MIXING:  cpu time      0.1404: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time    118.0679: real time    119.0542

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.3567987E-03  (-0.1696871E-03)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0225060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886342     -1.985755 electrons x Angstroem
 Tr[quadrupol]     -2874.382955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182710 eV
 added-field ion interaction         38.253204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39688E-01    rms(broyden)= 0.39688E-01
  rms(prec ) = 0.49467E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1214
  4.5493  3.4815  2.3011  2.3011  2.2440  2.1268  2.0257  2.0257  1.7251  1.7251
  1.2633  1.2633  1.4490  1.3422  1.3422  1.3170  1.3170  0.8988  0.8988  0.0077
  0.0036  0.0302  0.0778  0.1024  0.2321  0.2321  0.6092  0.6092  0.9766  0.2783
  0.5580  0.5580  0.8059  0.7343  0.7343  0.6106  0.6106  0.3954  0.4834  0.6091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.97387973
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282076.31464862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30378110
  PAW double counting   =     21597.89416256   -21647.66182211
  entropy T*S    EENTRO =        -0.01104026
  eigenvalues    EBANDS =     -3007.40685868
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04269343 eV

  energy without entropy =     -473.03165318  energy(sigma->0) =     -473.03717331


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.1288: real time      1.1346
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    119.3288: real time    120.2730
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1918: real time      4.2234
    MIXING:  cpu time      0.1361: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time    124.7921: real time    125.7747

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.6313607E-03  (-0.4135875E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0198907 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885512     -1.983894 electrons x Angstroem
 Tr[quadrupol]     -2875.580579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182367 eV
 added-field ion interaction         38.217357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29237E-01    rms(broyden)= 0.29237E-01
  rms(prec ) = 0.33483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1333
  4.5548  3.7009  2.7424  2.3578  2.0859  2.0859  1.9506  1.9506  1.7651  1.7651
  1.2637  1.2637  1.4800  1.4800  1.4833  1.4833  0.9388  0.9388  1.0735  0.9580
  0.9580  0.0127  0.0035  0.0353  0.0775  0.2408  0.2408  0.2023  0.2023  0.5282
  0.5282  0.8216  0.7305  0.7305  0.4145  0.4145  0.6188  0.6188  0.5960  0.5960
  0.5706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.93837498
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282080.72734095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30576238
  PAW double counting   =     21598.02231504   -21647.79030424
  entropy T*S    EENTRO =        -0.01198182
  eigenvalues    EBANDS =     -3002.95874031
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04206207 eV

  energy without entropy =     -473.03008025  energy(sigma->0) =     -473.03607116


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.1260: real time      1.1327
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time    125.2722: real time    126.2927
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1866: real time      4.2122
    MIXING:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    130.7334: real time    131.7869

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) : 0.5703880E-03  (-0.2920011E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0186014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884338     -1.981265 electrons x Angstroem
 Tr[quadrupol]     -2876.766713

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181884 eV
 added-field ion interaction         38.166704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25460E-01    rms(broyden)= 0.25460E-01
  rms(prec ) = 0.27443E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1576
  4.3766  4.3766  3.0868  2.2976  2.0923  2.0923  1.9568  1.9568  1.7672  1.7672
  1.2828  1.2828  1.5309  1.5309  1.3962  1.3962  1.2680  1.1388  1.1388  0.9868
  0.9868  0.0148  0.0041  0.0369  0.0912  0.1221  0.2366  0.2366  0.4241  0.4241
  0.5650  0.5650  0.2881  0.5441  0.5441  0.4498  0.7317  0.7317  0.6568  0.6568
  0.7924  0.7924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.88820540
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282085.20794311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30796638
  PAW double counting   =     21598.11541532   -21647.88350259
  entropy T*S    EENTRO =        -0.01240188
  eigenvalues    EBANDS =     -2998.42908404
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04149169 eV

  energy without entropy =     -473.02908981  energy(sigma->0) =     -473.03529075


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.1214: real time      1.1288
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    116.1951: real time    117.1448
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2025: real time      4.2300
    MIXING:  cpu time      0.1453: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time    121.6706: real time    122.6561

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.7809948E-03  (-0.4567889E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882425     -1.976979 electrons x Angstroem
 Tr[quadrupol]     -2878.118048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181098 eV
 added-field ion interaction         38.084155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22714E-01    rms(broyden)= 0.22714E-01
  rms(prec ) = 0.23645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1651
  4.3408  4.3408  3.1627  2.3146  2.1369  2.1369  1.9563  1.9563  1.7712  1.7712
  1.5336  1.5336  1.5429  1.5429  1.2768  1.2768  1.3460  1.2097  1.1326  0.9553
  0.9553  0.0035  0.0151  0.0334  0.3905  0.3905  0.1211  0.1737  0.2494  0.2494
  0.7291  0.7291  0.3191  0.5075  0.5075  0.7751  0.7751  0.7833  0.7833  0.7664
  0.5484  0.5271  0.5271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.80644210
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282090.19296855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30942553
  PAW double counting   =     21597.88739360   -21647.65491556
  entropy T*S    EENTRO =        -0.01271386
  eigenvalues    EBANDS =     -2993.36322678
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.04071069 eV

  energy without entropy =     -473.02799683  energy(sigma->0) =     -473.03435376


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.1171: real time      1.1275
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    116.6789: real time    117.6378
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1894: real time      4.2165
    MIXING:  cpu time      0.1516: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time    122.1435: real time    123.1411

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.7612460E-03  (-0.7458289E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0161813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880516     -1.972701 electrons x Angstroem
 Tr[quadrupol]     -2879.288201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180315 eV
 added-field ion interaction         38.001744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18726E-01    rms(broyden)= 0.18726E-01
  rms(prec ) = 0.20074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1789
  4.4124  4.4124  3.2070  2.3134  1.7790  1.7790  2.0320  2.0320  1.9601  1.9601
  1.9326  1.8401  1.5442  1.4901  1.4901  1.2525  1.2525  1.2594  0.9132  0.9132
  0.0036  0.0151  0.0345  0.1368  0.1368  0.2843  0.2843  0.3140  0.3140  1.1152
  0.9601  0.9601  0.5580  0.5580  0.7487  0.7487  0.5074  0.5074  0.4718  0.4718
  0.5863  0.8143  0.8143  0.7520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.72481363
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282094.32278368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30835742
  PAW double counting   =     21597.52057485   -21647.28735615
  entropy T*S    EENTRO =        -0.01319317
  eigenvalues    EBANDS =     -2989.15021517
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03994945 eV

  energy without entropy =     -473.02675627  energy(sigma->0) =     -473.03335286


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.1157: real time      1.1275
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time    119.7189: real time    120.6693
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1929: real time      4.2248
    MIXING:  cpu time      0.1403: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time    125.1740: real time    126.1689

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.3467440E-03  (-0.3763891E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0164453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879072     -1.969467 electrons x Angstroem
 Tr[quadrupol]     -2879.905565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179725 eV
 added-field ion interaction         37.939442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12259E-01    rms(broyden)= 0.12259E-01
  rms(prec ) = 0.13171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1595
  4.2501  3.1747  3.1747  2.4030  2.1115  1.9353  1.9353  1.5542  1.5542  1.8761
  1.7674  1.7674  1.5181  1.5181  1.0435  1.0435  1.2926  1.2926  0.0081  0.0410
  0.0410  0.2132  0.2132  0.1157  0.1571  0.4246  0.4246  1.1329  0.3001  0.8252
  0.8252  0.8365  0.8365  0.9643  0.8772  0.6024  0.6024  0.6553  0.5116  0.5585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.66310253
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282096.63630969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30837878
  PAW double counting   =     21597.62802534   -21647.39495124
  entropy T*S    EENTRO =        -0.01311128
  eigenvalues    EBANDS =     -2986.77458997
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03960270 eV

  energy without entropy =     -473.02649142  energy(sigma->0) =     -473.03304706


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.1167: real time      1.1222
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    119.9136: real time    120.8511
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      4.1810: real time      4.2088
    MIXING:  cpu time      0.1368: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time    125.3546: real time    126.3261

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.9454128E-04  (-0.8364027E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0140945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876460     -1.963616 electrons x Angstroem
 Tr[quadrupol]     -2881.873157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178658 eV
 added-field ion interaction         37.826721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23215E-01    rms(broyden)= 0.23215E-01
  rms(prec ) = 0.29236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1611
  4.2954  3.2291  3.2291  2.2831  1.6810  1.6810  2.0614  2.0614  1.9176  1.9176
  1.7770  1.7770  1.6460  1.4311  1.4311  1.0341  1.0341  1.2559  0.0071  0.0136
  0.1402  0.1402  0.4476  0.4476  0.1598  0.2031  0.2031  0.9274  0.9274  1.0251
  0.7981  0.7981  0.9014  0.3297  0.8180  0.6052  0.6052  0.6397  0.6397  0.5418
  0.5418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.55144843
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282103.72099195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31008007
  PAW double counting   =     21597.44951807   -21647.21644860
  entropy T*S    EENTRO =        -0.01378309
  eigenvalues    EBANDS =     -2979.57918393
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03950816 eV

  energy without entropy =     -473.02572507  energy(sigma->0) =     -473.03261662


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.1183: real time      1.1237
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    116.4060: real time    117.3143
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1996: real time      4.2293
    MIXING:  cpu time      0.1404: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time    121.8706: real time    122.8149

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1917156E-03  (-0.8672437E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0158845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876154     -1.962928 electrons x Angstroem
 Tr[quadrupol]     -2881.870122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178533 eV
 added-field ion interaction         37.813480 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13637E-01    rms(broyden)= 0.13637E-01
  rms(prec ) = 0.15638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1646
  4.2931  3.2141  3.2141  2.2774  2.2774  1.7353  1.7353  1.9739  1.9415  1.8273
  1.8273  1.7365  1.7365  1.4376  1.4376  1.4360  1.0343  1.0343  0.0072  0.0396
  0.0396  0.2445  0.2445  0.1573  0.1573  0.4902  0.4902  0.7889  0.7889  0.9148
  0.9148  1.0406  0.8250  0.8250  0.9030  0.8262  0.3345  0.6259  0.5820  0.5820
  0.4389  0.4830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.53833269
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282103.64308250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.30922524
  PAW double counting   =     21597.36072870   -21647.12774998
  entropy T*S    EENTRO =        -0.01328276
  eigenvalues    EBANDS =     -2979.64334068
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03931644 eV

  energy without entropy =     -473.02603368  energy(sigma->0) =     -473.03267506


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.1167: real time      1.1224
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    118.4022: real time    119.3326
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1891: real time      4.2161
    MIXING:  cpu time      0.1469: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time    123.8615: real time    124.8254

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.9028068E-04  (-0.2665452E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0160372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874894     -1.960106 electrons x Angstroem
 Tr[quadrupol]     -2882.359307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178020 eV
 added-field ion interaction         37.759111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12971E-01    rms(broyden)= 0.12971E-01
  rms(prec ) = 0.14751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1863
  4.3019  3.3294  3.3294  2.2925  2.2925  1.9470  1.9470  1.9511  1.9511  1.7078
  1.7078  1.8042  1.7420  1.4460  1.4460  1.4064  1.0319  1.0319  1.2798  1.1553
  0.0052  0.0146  0.1899  0.1899  0.1622  0.2038  0.2038  0.4482  0.4482  0.8590
  0.8590  0.3295  0.8266  0.8266  0.9404  0.9404  0.8002  0.8002  0.6022  0.6022
  0.5145  0.5145  0.6278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.48447602
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282105.55163683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31001690
  PAW double counting   =     21597.44306943   -21647.21024982
  entropy T*S    EENTRO =        -0.01324589
  eigenvalues    EBANDS =     -2977.68150882
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03922616 eV

  energy without entropy =     -473.02598028  energy(sigma->0) =     -473.03260322


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.1168: real time      1.1223
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time    121.4693: real time    122.4145
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.2018: real time      4.2302
    MIXING:  cpu time      0.1497: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time    126.9444: real time    127.9242

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.6511904E-04  (-0.1042033E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0145176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872874     -1.955582 electrons x Angstroem
 Tr[quadrupol]     -2883.270233

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177199 eV
 added-field ion interaction         37.671953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20068E-01    rms(broyden)= 0.20068E-01
  rms(prec ) = 0.25057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2086
  4.1986  4.1986  3.3751  2.3475  2.2005  1.9400  1.9400  2.0259  1.8844  1.8844
  1.8106  1.8106  1.7385  1.7385  1.4467  1.2293  1.2293  1.0523  1.0523  0.0030
  0.0131  0.2207  0.2207  1.1811  0.1590  0.2338  0.2338  0.4410  0.4410  0.3630
  0.9232  0.9232  0.8215  0.8215  0.6999  0.6999  0.9380  0.9380  0.8018  0.8018
  0.5264  0.5264  0.5360  0.6092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.39813962
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282108.85786288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31162031
  PAW double counting   =     21597.52895921   -21647.29609729
  entropy T*S    EENTRO =        -0.01366057
  eigenvalues    EBANDS =     -2974.29024252
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03929128 eV

  energy without entropy =     -473.02563071  energy(sigma->0) =     -473.03246100


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.1180: real time      1.1235
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time    120.4487: real time    121.4452
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1643: real time      4.1914
    MIXING:  cpu time      0.1405: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time    125.8791: real time    126.9095

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.1929154E-04  (-0.9774760E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0146503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872438     -1.954604 electrons x Angstroem
 Tr[quadrupol]     -2883.366530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177022 eV
 added-field ion interaction         37.653129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17720E-01    rms(broyden)= 0.17720E-01
  rms(prec ) = 0.22634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2295
  4.0667  4.0667  2.4048  2.4048  2.3108  2.0773  2.0773  1.8621  1.8621  1.9127
  1.8821  1.6735  1.6735  1.3907  1.3907  1.3528  1.2220  1.2220  0.0075  0.0276
  0.2345  0.2345  0.1764  0.9987  0.9987  0.2347  0.9254  0.9254  0.3045  0.5263
  0.5263  0.6280  0.6280  0.4956  0.8744  0.7780  0.7780  0.7249  0.7249  0.5769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.37949187
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282109.00132661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31085583
  PAW double counting   =     21597.52626711   -21647.29320965
  entropy T*S    EENTRO =        -0.01363722
  eigenvalues    EBANDS =     -2974.12756616
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03927199 eV

  energy without entropy =     -473.02563477  energy(sigma->0) =     -473.03245338


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.1184: real time      1.1241
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    113.9804: real time    114.9036
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1990: real time      4.2258
    MIXING:  cpu time      0.1356: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time    119.4399: real time    120.3962

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.2346881E-03  (-0.8673496E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0173624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872013     -1.953652 electrons x Angstroem
 Tr[quadrupol]     -2883.386091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176850 eV
 added-field ion interaction         37.634789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69522E-02    rms(broyden)= 0.69519E-02
  rms(prec ) = 0.72796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2468
  4.0356  4.0356  2.3880  2.3880  2.3934  2.3934  2.0810  2.0810  1.8762  1.8762
  1.7573  1.7573  1.5285  1.5285  1.3827  1.3827  1.3862  1.3862  0.0077  0.0380
  0.2369  0.2369  0.1617  1.0193  1.0193  1.1129  0.8707  0.8707  0.2759  0.4996
  0.4996  0.3933  0.6144  0.6144  0.7528  0.7528  0.8030  0.8030  0.7794  0.4947
  0.6057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.36132420
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282109.21581380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31057689
  PAW double counting   =     21597.47489019   -21647.24209208
  entropy T*S    EENTRO =        -0.01283446
  eigenvalues    EBANDS =     -2973.89494108
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03903730 eV

  energy without entropy =     -473.02620284  energy(sigma->0) =     -473.03262007


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.1149: real time      1.1221
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time    109.0359: real time    109.8961
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1836: real time      4.2131
    MIXING:  cpu time      0.1417: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    114.4848: real time    115.3829

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.7183529E-04  (-0.6251569E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0163919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871377     -1.952227 electrons x Angstroem
 Tr[quadrupol]     -2883.703820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176592 eV
 added-field ion interaction         37.607320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89608E-02    rms(broyden)= 0.89608E-02
  rms(prec ) = 0.99207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2693
  4.3291  4.3291  2.4518  2.4518  2.3989  2.2898  2.1044  2.1044  2.0782  2.0094
  1.7832  1.7832  1.8125  1.6427  1.3457  1.3457  1.3454  1.3454  0.0069  0.0311
  0.2210  0.2210  0.1756  1.0983  0.9243  0.9243  0.9812  0.9812  0.2698  0.4634
  0.4634  0.3908  0.9460  0.6208  0.6208  0.7744  0.7744  0.7900  0.7900  0.7514
  0.5700  0.5700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.33411340
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282110.31144871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31246024
  PAW double counting   =     21597.59052925   -21647.35758029
  entropy T*S    EENTRO =        -0.01313038
  eigenvalues    EBANDS =     -2972.77390547
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03910914 eV

  energy without entropy =     -473.02597876  energy(sigma->0) =     -473.03254395


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.1113: real time      1.1183
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time    119.1062: real time    120.0796
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1973: real time      4.2240
    MIXING:  cpu time      0.1450: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    124.5662: real time    125.5741

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.1256445E-04  (-0.1404485E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174922 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871423     -1.952329 electrons x Angstroem
 Tr[quadrupol]     -2883.421420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176610 eV
 added-field ion interaction         37.609301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73250E-02    rms(broyden)= 0.73250E-02
  rms(prec ) = 0.79776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2799
  4.4421  4.4421  2.5505  2.4534  2.4534  2.2845  2.1281  2.1281  2.0516  1.9977
  1.8205  1.8205  1.8123  1.6798  1.3626  1.3626  1.3349  1.2750  1.2750  0.0071
  0.0316  1.0019  1.0019  0.2124  0.2124  0.1862  0.3154  0.4123  0.4123  0.9636
  0.9636  0.9910  0.9910  0.4195  0.5278  0.5278  0.6672  0.6672  0.7167  0.7167
  0.7964  0.8093  0.8093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.33607610
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282109.20182406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31329570
  PAW double counting   =     21597.72375272   -21647.49078145
  entropy T*S    EENTRO =        -0.01278121
  eigenvalues    EBANDS =     -2973.88668721
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03909657 eV

  energy without entropy =     -473.02631536  energy(sigma->0) =     -473.03270597


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.1110: real time      1.1174
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    120.7869: real time    121.7529
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.1876: real time      4.2139
    MIXING:  cpu time      0.1526: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time    126.2469: real time    127.2465

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.1293486E-04  (-0.3206783E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870933     -1.951233 electrons x Angstroem
 Tr[quadrupol]     -2883.534880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176412 eV
 added-field ion interaction         37.588185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70894E-02    rms(broyden)= 0.70894E-02
  rms(prec ) = 0.79070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2903
  4.4483  4.4483  2.5397  2.5397  2.2124  2.2124  2.2701  2.2019  2.2019  1.7946
  1.7946  1.9026  1.9026  1.8051  0.0072  0.0303  1.5975  0.1509  0.2232  0.2232
  1.3173  1.3173  1.3894  1.1206  1.1206  1.2136  1.2136  0.9233  0.9233  0.3592
  0.3592  0.4356  0.4356  0.9458  0.9458  0.5369  0.5369  0.6667  0.6667  0.7134
  0.7134  0.7985  0.8079  0.8079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.31515845
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282109.56632251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31343617
  PAW double counting   =     21597.73957835   -21647.50649768
  entropy T*S    EENTRO =        -0.01275736
  eigenvalues    EBANDS =     -2973.50153189
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03908364 eV

  energy without entropy =     -473.02632628  energy(sigma->0) =     -473.03270496


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.1146: real time      1.1203
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time    113.8145: real time    114.7689
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.2003: real time      4.2270
    MIXING:  cpu time      0.1408: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time    119.2768: real time    120.2644

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.1331810E-04  (-0.2224593E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0171878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870832     -1.951006 electrons x Angstroem
 Tr[quadrupol]     -2883.512714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176371 eV
 added-field ion interaction         37.583803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52627E-02    rms(broyden)= 0.52627E-02
  rms(prec ) = 0.55316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2791
  4.2506  3.9691  2.3372  2.3372  2.3086  2.3086  2.0833  2.0833  2.0140  2.0140
  2.0416  1.7896  1.4822  1.4822  1.4132  1.4132  1.3257  1.3257  0.0087  0.0535
  1.1036  1.1036  0.2079  0.2079  0.2890  0.3657  0.3657  0.8583  0.8583  0.7967
  0.7967  0.4605  0.8490  0.8490  0.5766  0.5766  0.7388  0.7388  0.6897  0.6897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.31081746
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282109.44938413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31351298
  PAW double counting   =     21597.71803060   -21647.48488333
  entropy T*S    EENTRO =        -0.01288199
  eigenvalues    EBANDS =     -2973.61413475
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03907032 eV

  energy without entropy =     -473.02618834  energy(sigma->0) =     -473.03262933


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.1152: real time      1.1245
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    106.2972: real time    107.1428
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.2005: real time      4.2289
    MIXING:  cpu time      0.1358: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time    111.7550: real time    112.6391

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.4137684E-04  (-0.8692561E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0178973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871526     -1.952562 electrons x Angstroem
 Tr[quadrupol]     -2882.957541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176652 eV
 added-field ion interaction         37.613780 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62790E-02    rms(broyden)= 0.62790E-02
  rms(prec ) = 0.82209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2759
  4.2450  3.9914  2.2811  2.2811  2.3130  2.3130  2.2563  2.2563  2.0066  2.0066
  1.8989  1.8203  1.4829  1.4829  1.4320  1.4026  1.3218  1.3218  0.0077  0.0525
  1.2199  0.9868  0.9868  0.2171  0.2171  0.3632  0.3632  0.2878  0.8244  0.8244
  0.9479  0.4597  0.8226  0.8226  0.6794  0.6794  0.5928  0.5928  0.7042  0.7042
  0.8425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.34051305
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282107.32878226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31379641
  PAW double counting   =     21597.80497106   -21647.57200291
  entropy T*S    EENTRO =        -0.01264088
  eigenvalues    EBANDS =     -2975.76481900
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03911170 eV

  energy without entropy =     -473.02647081  energy(sigma->0) =     -473.03279126


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.1193: real time      1.1247
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time    100.4446: real time    101.2705
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.2042: real time      4.2314
    MIXING:  cpu time      0.1395: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time    105.9141: real time    106.7732

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.2640017E-04  (-0.1194502E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0179256 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870688     -1.950683 electrons x Angstroem
 Tr[quadrupol]     -2883.229967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176313 eV
 added-field ion interaction         37.577588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61832E-02    rms(broyden)= 0.61832E-02
  rms(prec ) = 0.82098E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2854
  4.2034  3.9528  2.4402  2.4402  2.4892  2.3363  2.2641  2.2641  1.9718  1.9718
  1.8778  1.8778  1.6788  1.4890  1.4890  1.3763  1.3763  1.2467  1.2467  1.1204
  1.1204  0.0108  0.0522  0.2104  0.2104  0.3727  0.3727  0.2859  0.8445  0.8445
  0.9830  0.8015  0.8015  0.4728  0.6438  0.6438  0.5414  0.5705  0.7412  0.7412
  0.8055  0.8055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.30466085
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282108.29221790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31400317
  PAW double counting   =     21597.79836646   -21647.56547171
  entropy T*S    EENTRO =        -0.01263752
  eigenvalues    EBANDS =     -2974.76564150
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03908530 eV

  energy without entropy =     -473.02644778  energy(sigma->0) =     -473.03276654


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.1160: real time      1.1219
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     96.5263: real time     97.2996
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1850: real time      4.2117
    MIXING:  cpu time      0.1468: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time    101.9806: real time    102.7878

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.9421185E-04  (-0.8815303E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0178100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868196     -1.945100 electrons x Angstroem
 Tr[quadrupol]     -2884.159104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175305 eV
 added-field ion interaction         37.470033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52316E-02    rms(broyden)= 0.52316E-02
  rms(prec ) = 0.69644E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3216
  4.5561  3.8234  3.8234  2.3272  2.3272  2.4027  2.2703  2.2703  2.0074  2.0074
  2.0290  1.9176  1.4837  1.4837  1.6746  1.5718  0.0111  0.0581  0.2103  0.2103
  1.2993  1.2993  1.1737  1.1737  1.0903  1.0903  0.3691  0.3691  0.3899  0.3961
  0.7986  0.7986  0.9860  0.5751  0.5751  0.6494  0.6494  0.7317  0.7317  0.7982
  0.7982  0.8742  0.7460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.19811365
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282111.65751750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31460996
  PAW double counting   =     21597.75933405   -21647.52641511
  entropy T*S    EENTRO =        -0.01268707
  eigenvalues    EBANDS =     -2971.29428191
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03899109 eV

  energy without entropy =     -473.02630402  energy(sigma->0) =     -473.03264755


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.1180: real time      1.1236
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time    108.5865: real time    109.4664
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      4.1947: real time      4.2234
    MIXING:  cpu time      0.1491: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time    114.0545: real time    114.9700

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.7129229E-04  (-0.1350502E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0177329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.865995     -1.940170 electrons x Angstroem
 Tr[quadrupol]     -2884.870171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174417 eV
 added-field ion interaction         37.375056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47833E-02    rms(broyden)= 0.47833E-02
  rms(prec ) = 0.63740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3435
  4.9857  4.1007  4.1007  2.3076  2.3076  2.3414  2.3414  2.2828  2.2828  1.8929
  1.8929  1.8911  1.7341  1.7341  1.4113  1.4113  1.3851  1.3851  1.3386  1.3386
  0.0112  0.0537  1.0788  1.0788  0.2098  0.2098  0.3647  0.3647  0.8372  0.8372
  0.3613  0.9858  0.8058  0.8058  0.8807  0.4395  0.7623  0.7623  0.6589  0.6589
  0.7449  0.5547  0.5547  0.6261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.10402425
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282114.15702112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31520647
  PAW double counting   =     21597.71594239   -21647.48287919
  entropy T*S    EENTRO =        -0.01271076
  eigenvalues    EBANDS =     -2968.70133467
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03891979 eV

  energy without entropy =     -473.02620904  energy(sigma->0) =     -473.03256442


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.1160: real time      1.1219
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     99.1234: real time     99.9175
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1910: real time      4.2200
    MIXING:  cpu time      0.1408: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time    104.5773: real time    105.4070

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.4086793E-04  (-0.5164833E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0177509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864679     -1.937220 electrons x Angstroem
 Tr[quadrupol]     -2885.248081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173887 eV
 added-field ion interaction         37.318235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49217E-02    rms(broyden)= 0.49217E-02
  rms(prec ) = 0.65384E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3065
  4.5610  3.4269  2.7556  2.3330  2.3330  2.2687  2.1835  2.1835  1.9156  1.9156
  1.8676  1.7137  1.7137  1.4175  1.4175  0.0130  0.0607  1.4973  1.3526  0.2871
  0.2871  0.3925  0.3925  0.9721  0.9721  0.8286  0.8286  1.0883  1.0883  0.5093
  0.5093  0.6620  0.6620  0.8597  0.8597  0.6877  0.8680  0.8680  0.9205  0.7868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.04773310
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.48866325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31576289
  PAW double counting   =     21597.69339557   -21647.46024885
  entropy T*S    EENTRO =        -0.01270266
  eigenvalues    EBANDS =     -2967.31400856
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03887893 eV

  energy without entropy =     -473.02617627  energy(sigma->0) =     -473.03252760


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.1124: real time      1.1186
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     85.1481: real time     85.8323
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.2030: real time      4.2322
    MIXING:  cpu time      0.1334: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     90.6035: real time     91.3239

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.3505937E-04  (-0.3477862E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863800     -1.935252 electrons x Angstroem
 Tr[quadrupol]     -2885.539755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173534 eV
 added-field ion interaction         37.280321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36675E-02    rms(broyden)= 0.36675E-02
  rms(prec ) = 0.48996E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3221
  4.5859  3.8098  2.9468  2.3291  2.3291  2.2938  2.2938  2.0524  1.9291  1.9291
  1.7592  1.7592  1.8557  0.0061  0.0650  1.4811  1.4088  1.4088  1.3356  1.3356
  0.2840  0.2840  0.3936  0.3936  0.9701  0.9701  0.8716  0.8716  1.0301  1.0301
  0.5085  0.5085  1.0415  0.6914  0.6914  0.7861  0.7861  0.9278  0.6892  0.7809
  0.7809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.01017261
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.55128250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31565024
  PAW double counting   =     21597.70592391   -21647.47282614
  entropy T*S    EENTRO =        -0.01276876
  eigenvalues    EBANDS =     -2966.21356606
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03884387 eV

  energy without entropy =     -473.02607510  energy(sigma->0) =     -473.03245948


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.1137: real time      1.1197
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     89.9471: real time     90.6471
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      4.1881: real time      4.2147
    MIXING:  cpu time      0.1416: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time     95.3974: real time     96.1308

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.2001315E-04  (-0.5461486E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0176309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863245     -1.934007 electrons x Angstroem
 Tr[quadrupol]     -2885.604783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173311 eV
 added-field ion interaction         37.256351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39055E-02    rms(broyden)= 0.39055E-02
  rms(prec ) = 0.52178E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3365
  4.4229  4.4229  2.9720  2.4174  2.3519  2.3519  2.1004  1.9885  1.9885  1.9713
  1.9713  1.9021  0.0068  0.0690  1.7043  1.6192  1.4324  1.4324  0.2907  0.2907
  0.3649  0.3649  1.3750  1.3750  0.9461  0.9461  1.1428  1.1428  0.9147  0.9147
  1.1341  0.5091  0.5091  0.6640  0.6640  0.9061  0.8429  0.8429  0.6966  0.6966
  0.6967  0.7762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.98642550
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.74372072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31572553
  PAW double counting   =     21597.69043135   -21647.45732507
  entropy T*S    EENTRO =        -0.01275692
  eigenvalues    EBANDS =     -2965.99745635
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03882385 eV

  energy without entropy =     -473.02606693  energy(sigma->0) =     -473.03244539


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.1124: real time      1.1213
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     92.2940: real time     93.1429
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      4.2041: real time      4.2337
    MIXING:  cpu time      0.1449: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time     97.7617: real time     98.6499

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1937338E-04  (-0.2229946E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0176849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862795     -1.932999 electrons x Angstroem
 Tr[quadrupol]     -2885.626420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173130 eV
 added-field ion interaction         37.236927 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43296E-02    rms(broyden)= 0.43296E-02
  rms(prec ) = 0.57680E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3435
  4.3665  4.3665  2.9933  2.4622  2.4622  2.4733  2.1852  2.1852  1.9340  1.9340
  1.9213  1.8487  1.6810  1.6810  0.0067  0.0684  1.4802  1.4802  1.4822  1.3581
  1.3581  0.2219  0.3841  0.3841  0.9590  0.9590  0.3513  0.8718  0.8718  0.4518
  1.1474  1.0787  1.0787  0.5592  0.5592  0.6791  0.6791  0.7508  0.7508  0.8390
  0.8390  0.8860  0.7397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.96718225
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.79018204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31576012
  PAW double counting   =     21597.66798731   -21647.43486879
  entropy T*S    EENTRO =        -0.01273725
  eigenvalues    EBANDS =     -2965.93179891
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03880448 eV

  energy without entropy =     -473.02606723  energy(sigma->0) =     -473.03243585


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.1136: real time      1.1200
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     84.0904: real time     84.7687
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1946: real time      4.2212
    MIXING:  cpu time      0.1523: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time     89.5574: real time     90.2694

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.1273713E-04  (-0.4516307E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0176254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862538     -1.932425 electrons x Angstroem
 Tr[quadrupol]     -2885.650328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173028 eV
 added-field ion interaction         37.225867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39219E-02    rms(broyden)= 0.39219E-02
  rms(prec ) = 0.52199E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3523
  4.5067  4.5067  3.0976  2.4890  2.3981  2.3981  2.2972  2.2972  1.8774  1.8774
  1.9627  1.9627  1.9027  1.8265  0.0066  0.0746  1.4882  1.4882  1.3623  1.3623
  1.3735  0.2211  0.3948  0.3948  0.3512  0.9616  0.9616  1.1493  0.8538  0.8538
  1.0384  1.0384  0.4823  0.5501  0.5501  0.6678  0.6678  0.9259  0.9259  0.7507
  0.7507  0.7847  0.7847  0.8846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.95622503
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.86310861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31580745
  PAW double counting   =     21597.64948228   -21647.41634664
  entropy T*S    EENTRO =        -0.01275801
  eigenvalues    EBANDS =     -2965.84794609
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03879174 eV

  energy without entropy =     -473.02603373  energy(sigma->0) =     -473.03241274


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.1146: real time      1.1203
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     84.3914: real time     85.0415
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2049: real time      4.2327
    MIXING:  cpu time      0.1388: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time     89.8572: real time     90.5418

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.2088677E-04  (-0.7785718E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862149     -1.931552 electrons x Angstroem
 Tr[quadrupol]     -2885.637380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172871 eV
 added-field ion interaction         37.209044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35690E-02    rms(broyden)= 0.35690E-02
  rms(prec ) = 0.47349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3483
  3.9638  3.9638  2.9409  2.4131  2.4131  2.2085  2.0812  2.0812  0.0057  1.9977
  1.9620  1.7817  1.7817  1.7557  1.7557  0.1026  1.6634  0.2253  1.3699  1.3699
  1.3171  1.1718  1.1718  0.4509  0.4509  0.3900  0.9328  0.9328  1.1245  1.0624
  0.4906  0.7133  0.7133  0.9104  0.8070  0.8070  0.5748  0.6596  0.7168  0.6988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.93955824
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.78138360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31576490
  PAW double counting   =     21597.63391381   -21647.40078651
  entropy T*S    EENTRO =        -0.01277870
  eigenvalues    EBANDS =     -2965.91291184
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03877086 eV

  energy without entropy =     -473.02599216  energy(sigma->0) =     -473.03238151


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.1150: real time      1.1206
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     84.5027: real time     85.1648
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      4.1887: real time      4.2231
    MIXING:  cpu time      0.1361: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time     89.9490: real time     90.6524

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.3690518E-04  (-0.7087128E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861426     -1.929933 electrons x Angstroem
 Tr[quadrupol]     -2885.660550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172582 eV
 added-field ion interaction         37.177866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29575E-02    rms(broyden)= 0.29575E-02
  rms(prec ) = 0.39220E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3664
  4.0736  4.0736  3.1003  2.5191  2.5191  2.1461  2.1461  2.1800  2.1800  0.0060
  1.9640  1.8333  1.8333  1.7518  1.7518  0.1023  1.5697  0.2253  1.2987  1.2987
  1.3702  1.3702  0.3428  0.4742  0.4742  0.9457  0.9457  1.2346  0.4852  0.5932
  0.5932  0.7183  0.7183  1.1235  1.0583  0.9642  0.9642  0.6985  0.7404  0.8184
  0.8184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.90866943
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.82884469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31576045
  PAW double counting   =     21597.62733774   -21647.39423136
  entropy T*S    EENTRO =        -0.01281032
  eigenvalues    EBANDS =     -2965.83446803
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03873395 eV

  energy without entropy =     -473.02592363  energy(sigma->0) =     -473.03232879


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.1147: real time      1.1203
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     84.0157: real time     84.6713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1994: real time      4.2312
    MIXING:  cpu time      0.1406: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time     89.4765: real time     90.1704

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.2033940E-04  (-0.5853740E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861081     -1.929161 electrons x Angstroem
 Tr[quadrupol]     -2885.645269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172444 eV
 added-field ion interaction         37.162986 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23445E-02    rms(broyden)= 0.23445E-02
  rms(prec ) = 0.31172E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3785
  4.3725  4.3725  3.1479  2.5221  2.5221  2.5015  0.0064  2.1174  2.0081  2.0081
  1.9817  1.8432  1.8062  1.8062  0.1015  1.7046  1.5158  1.5158  1.5114  0.2325
  1.4613  0.3298  0.4702  0.4702  0.4640  0.9452  0.9452  0.5942  0.5942  0.5986
  0.7118  0.7118  0.8862  0.8862  0.7366  0.7605  0.9127  1.2014  1.2014  1.1738
  1.1738  1.0726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.89392821
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.75468902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31587598
  PAW double counting   =     21597.63920894   -21647.40612277
  entropy T*S    EENTRO =        -0.01283928
  eigenvalues    EBANDS =     -2965.89392849
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03871361 eV

  energy without entropy =     -473.02587433  energy(sigma->0) =     -473.03229397


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.1134: real time      1.1191
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     84.8959: real time     85.5755
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.1827: real time      4.2158
    MIXING:  cpu time      0.1465: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time     90.3454: real time     91.0647

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1919749E-04  (-0.2838341E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0173767 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860754     -1.928427 electrons x Angstroem
 Tr[quadrupol]     -2885.628124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172312 eV
 added-field ion interaction         37.148852 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20872E-02    rms(broyden)= 0.20872E-02
  rms(prec ) = 0.27855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3849
  4.4671  4.4671  3.1876  2.6135  2.5311  2.5311  1.9940  1.9940  2.0934  1.9806
  1.9806  0.0064  0.0971  1.8174  1.6609  1.6609  1.6590  1.6590  1.5097  1.5097
  0.2270  1.2856  1.2856  0.3528  0.4882  0.4882  0.9412  0.9412  1.1100  1.1100
  1.0522  0.9668  0.9668  0.6926  0.6926  0.4898  0.5814  0.5814  0.6363  0.9332
  0.7485  0.7485  0.8126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.87992544
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.67095950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31593167
  PAW double counting   =     21597.66259775   -21647.42951974
  entropy T*S    EENTRO =        -0.01285085
  eigenvalues    EBANDS =     -2965.96367202
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03869441 eV

  energy without entropy =     -473.02584356  energy(sigma->0) =     -473.03226899


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.1127: real time      1.1196
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     84.7859: real time     85.4797
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.1976: real time      4.2265
    MIXING:  cpu time      0.1499: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     90.2521: real time     90.9826

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.2028401E-04  (-0.1381079E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0173162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860386     -1.927604 electrons x Angstroem
 Tr[quadrupol]     -2885.633339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172165 eV
 added-field ion interaction         37.132994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16866E-02    rms(broyden)= 0.16866E-02
  rms(prec ) = 0.22522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3968
  4.5535  4.5535  3.1931  2.6763  2.5939  2.5939  0.0068  2.0789  2.0789  2.1151
  2.1151  0.0994  1.7930  1.7930  1.8405  1.8405  1.5606  1.5606  1.4782  1.4782
  0.2117  1.3510  1.3510  1.2067  1.2067  0.3540  0.9944  0.9944  1.0938  1.0938
  0.5372  0.5372  0.5397  0.5397  0.8426  0.8426  0.5350  0.7007  0.7007  0.6356
  0.8812  0.7556  0.7556  0.7951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.86421379
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.66447036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31599001
  PAW double counting   =     21597.66962581   -21647.43655287
  entropy T*S    EENTRO =        -0.01287057
  eigenvalues    EBANDS =     -2965.95446277
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03867413 eV

  energy without entropy =     -473.02580356  energy(sigma->0) =     -473.03223884


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.1149: real time      1.1206
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     83.6930: real time     84.3631
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      4.1887: real time      4.2148
    MIXING:  cpu time      0.1412: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time     89.1442: real time     89.8476

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.2592894E-04  (-0.1254049E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0172503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859904     -1.926523 electrons x Angstroem
 Tr[quadrupol]     -2885.639780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171972 eV
 added-field ion interaction         37.112172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12577E-02    rms(broyden)= 0.12577E-02
  rms(prec ) = 0.16807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  4.3715  4.3715  3.6463  2.6790  2.4970  2.3288  2.3288  2.0707  2.0707  0.0051
  1.9710  0.0902  1.7624  1.7624  1.7620  1.6231  1.6231  1.5749  1.3638  1.3638
  0.2321  1.3425  1.2212  1.2212  0.3499  0.4495  0.4495  1.1374  1.1374  0.5834
  0.5834  0.6692  0.7191  0.7191  0.8462  0.8462  1.0203  0.8669  0.8669  0.8190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.84358528
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.64900120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31605094
  PAW double counting   =     21597.68036852   -21647.44729762
  entropy T*S    EENTRO =        -0.01289148
  eigenvalues    EBANDS =     -2965.94931547
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03864820 eV

  energy without entropy =     -473.02575672  energy(sigma->0) =     -473.03220246


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.1319: real time      1.1377
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     78.1335: real time     78.7663
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      4.2117: real time      4.2372
    MIXING:  cpu time      0.1346: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time     83.6180: real time     84.2829

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3691085E-04  (-0.1292069E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0171655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859210     -1.924967 electrons x Angstroem
 Tr[quadrupol]     -2885.654272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171695 eV
 added-field ion interaction         37.082201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69051E-03    rms(broyden)= 0.69050E-03
  rms(prec ) = 0.91493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4553
  4.3719  4.3719  4.3397  2.6793  2.5293  2.5293  2.2548  2.2548  2.0365  2.0098
  2.0098  0.0080  0.0898  1.7708  1.7708  1.4302  1.4302  1.5999  1.5999  1.5628
  0.2334  1.4030  1.1227  1.1227  0.3517  0.4504  0.4504  1.0438  1.0438  1.1127
  1.1127  0.5845  0.5845  0.8403  0.8403  0.6568  0.7202  0.7202  0.8251  0.8251
  0.9722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81389184
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.63835000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31610701
  PAW double counting   =     21597.69246848   -21647.45939507
  entropy T*S    EENTRO =        -0.01292036
  eigenvalues    EBANDS =     -2965.93026602
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03861129 eV

  energy without entropy =     -473.02569092  energy(sigma->0) =     -473.03215111


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.1288: real time      1.1348
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     79.7812: real time     80.4232
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      4.1901: real time      4.2194
    MIXING:  cpu time      0.1408: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time     85.2500: real time     85.9282

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1945946E-04  (-0.1361095E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0171059 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858860     -1.924183 electrons x Angstroem
 Tr[quadrupol]     -2885.655026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171555 eV
 added-field ion interaction         37.067101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33402E-03    rms(broyden)= 0.33402E-03
  rms(prec ) = 0.43237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4711
  4.8071  4.8071  4.2902  2.6316  2.6316  2.6635  2.2583  2.1040  2.1040  2.0365
  2.0365  0.0104  1.8463  0.0913  1.6449  1.6449  1.4592  1.4592  1.6090  1.5981
  1.4655  0.2268  1.1505  1.1505  1.1716  1.1716  0.3294  0.4489  0.4489  1.0983
  1.0983  0.5795  0.5795  0.7006  0.7006  0.6803  0.7941  0.7941  0.8344  0.8344
  0.9379  0.8551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.79893121
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.60181362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31611961
  PAW double counting   =     21597.68747127   -21647.45441067
  entropy T*S    EENTRO =        -0.01293891
  eigenvalues    EBANDS =     -2965.95180355
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03859183 eV

  energy without entropy =     -473.02565292  energy(sigma->0) =     -473.03212237


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.1253: real time      1.1323
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     82.4331: real time     83.0987
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      4.2025: real time      4.2293
    MIXING:  cpu time      0.1453: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time     87.9124: real time     88.6125

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.8583538E-05  (-0.1025272E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0170779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858687     -1.923796 electrons x Angstroem
 Tr[quadrupol]     -2885.656269

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171486 eV
 added-field ion interaction         37.059640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14144E-03    rms(broyden)= 0.14144E-03
  rms(prec ) = 0.17183E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4956
  5.4728  4.6960  4.6960  2.8644  2.5808  2.5808  2.3690  2.1468  2.1468  2.0233
  2.0233  0.0120  1.8810  0.0860  1.6923  1.6923  1.6197  1.6197  1.4521  1.4521
  0.1963  1.4660  1.2668  1.2668  0.3246  1.1231  1.1231  1.1135  1.1135  0.4725
  0.4725  0.8242  0.8242  0.8809  0.8809  0.7247  0.7247  0.6109  0.6109  0.6865
  0.6865  0.9623  0.8491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.79153955
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.58072045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31610022
  PAW double counting   =     21597.68906527   -21647.45600203
  entropy T*S    EENTRO =        -0.01294896
  eigenvalues    EBANDS =     -2965.96546969
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03858325 eV

  energy without entropy =     -473.02563429  energy(sigma->0) =     -473.03210877


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.1289: real time      1.1352
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     79.4071: real time     80.0277
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     80.5425: real time     81.1694

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.5783331E-06  (-0.1019457E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0170779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858647     -1.923708 electrons x Angstroem
 Tr[quadrupol]     -2885.652470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171470 eV
 added-field ion interaction         37.057936 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.78985187
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.55084637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31607458
  PAW double counting   =     21597.68918121   -21647.45612471
  entropy T*S    EENTRO =        -0.01295746
  eigenvalues    EBANDS =     -2965.99361463
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03858267 eV

  energy without entropy =     -473.02562521  energy(sigma->0) =     -473.03210394


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




 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 -63.0358       2 -61.5177       3 -62.7935       4 -58.7924       5 -58.4723
       6 -57.4772       7 -59.8069       8 -57.7421       9 -56.5860      10 -59.4704
      11 -58.1176      12 -57.2161      13 -60.4828      14 -62.0719      15 -56.5299
      16 -61.1630      17 -60.1465      18 -60.8075      19 -63.0481      20 -56.5260
      21 -59.1281      22 -56.3795      23 -61.8181      24 -63.2025      25 -43.8117
      26 -44.8036      27 -44.4872      28 -43.1355      29 -44.1546      30 -43.4742
      31 -45.8083      32 -42.7982      33 -41.4667      34 -42.4720      35 -47.1903
      36 -40.1547      37 -45.1823      38 -45.5317      39 -46.9211      40 -41.7606
      41 -40.6698      42 -47.3446      43 -42.1256      44 -41.1860      45 -40.3062
      46 -40.3322      47 -47.2997      48 -46.0041      49 -76.2514      50 -75.6655
      51 -75.4012      52 -76.5113      53 -74.7406      54 -72.7098      55 -74.0650
      56 -70.1313      57 -70.1182      58 -70.1941      59 -69.9787      60 -71.0629
      61 -70.7999      62 -71.6983      63 -71.3256      64 -72.3746      65 -72.0545
      66 -73.0524      67 -76.5371      68 -73.7279      69 -73.3887      70 -74.3909
      71 -75.0986      72 -76.6821
 
 
 
 E-fermi :  -4.6462     XC(G=0):  -2.9111     alpha+bet : -1.7333

 Fermi energy:        -4.6461812384

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8730      2.00000
      2     -25.7596      2.00000
      3     -25.6854      2.00000
      4     -25.3894      2.00000
      5     -24.8215      2.00000
      6     -24.5516      2.00000
      7     -24.2485      2.00000
      8     -23.8905      2.00000
      9     -23.5417      2.00000
     10     -23.2152      2.00000
     11     -22.8780      2.00000
     12     -22.5388      2.00000
     13     -22.2027      2.00000
     14     -21.8604      2.00000
     15     -21.5244      2.00000
     16     -21.2037      2.00000
     17     -20.8504      2.00000
     18     -20.4758      2.00000
     19     -20.2073      2.00000
     20     -19.9434      2.00000
     21     -19.3412      2.00000
     22     -19.2541      2.00000
     23     -19.1947      2.00000
     24     -19.0807      2.00000
     25     -17.6042      2.00000
     26     -17.5403      2.00000
     27     -17.4446      2.00000
     28     -17.1902      2.00000
     29     -16.5309      2.00000
     30     -16.3191      2.00000
     31     -16.0394      2.00000
     32     -15.6876      2.00000
     33     -15.3134      2.00000
     34     -14.9977      2.00000
     35     -14.6653      2.00000
     36     -14.3232      2.00000
     37     -13.9850      2.00000
     38     -13.6460      2.00000
     39     -13.3096      2.00000
     40     -12.9846      2.00000
     41     -12.6350      2.00000
     42     -12.3190      2.00000
     43     -12.2699      2.00000
     44     -12.2533      2.00000
     45     -12.0784      2.00000
     46     -12.0256      2.00000
     47     -11.9815      2.00000
     48     -11.7736      2.00000
     49     -11.7655      2.00000
     50     -11.7057      2.00000
     51     -11.6753      2.00000
     52     -11.5423      2.00000
     53     -11.5387      2.00000
     54     -11.4598      2.00000
     55     -11.2366      2.00000
     56     -11.1523      2.00000
     57     -11.1409      2.00000
     58     -11.1354      2.00000
     59     -10.8832      2.00000
     60     -10.8266      2.00000
     61     -10.7951      2.00000
     62     -10.7919      2.00000
     63     -10.6569      2.00000
     64     -10.6210      2.00000
     65     -10.5711      2.00000
     66     -10.4623      2.00000
     67     -10.3302      2.00000
     68     -10.2234      2.00000
     69     -10.1505      2.00000
     70     -10.0266      2.00000
     71      -9.8669      2.00000
     72      -9.8053      2.00000
     73      -9.6713      2.00000
     74      -9.5390      2.00000
     75      -9.4608      2.00000
     76      -9.3247      2.00000
     77      -9.2038      2.00000
     78      -9.1274      2.00000
     79      -8.9958      2.00000
     80      -8.8676      2.00000
     81      -8.7914      2.00000
     82      -8.6590      2.00000
     83      -8.5266      2.00000
     84      -8.4531      2.00000
     85      -8.3202      2.00000
     86      -8.1810      2.00000
     87      -8.1163      2.00000
     88      -7.9836      2.00000
     89      -7.8565      2.00000
     90      -7.7767      2.00000
     91      -7.6421      2.00000
     92      -7.5437      2.00000
     93      -7.4393      2.00000
     94      -7.3067      2.00000
     95      -7.1530      2.00000
     96      -7.1089      2.00000
     97      -6.9828      2.00000
     98      -6.7832      2.00000
     99      -6.7674      2.00000
    100      -6.6305      2.00000
    101      -6.5539      2.00000
    102      -6.4072      2.00000
    103      -6.2932      2.00000
    104      -6.2640      2.00000
    105      -6.1063      2.00000
    106      -5.9878      2.00000
    107      -5.8185      2.00000
    108      -5.7046      2.00000
    109      -5.5274      2.00000
    110      -5.3763      2.00000
    111      -5.2202      2.00000
    112      -5.1365      2.00000
    113      -5.1115      2.00000
    114      -4.9256      2.00000
    115      -4.8321      2.00000
    116      -4.7839      2.00000
    117      -4.7557      2.00000
    118      -4.7240      2.00000
    119      -4.7105      1.99999
    120      -4.6483      1.11836
    121      -4.6442      0.88809
    122      -4.6340      0.38846
    123      -4.1153      0.00000
    124      -3.8491      0.00000
    125      -3.5216      0.00000
    126      -3.4908      0.00000
    127      -3.3204      0.00000
    128      -3.2553      0.00000
    129      -3.2264      0.00000
    130      -3.1120      0.00000
    131      -2.9876      0.00000
    132      -2.9154      0.00000
    133      -2.8947      0.00000
    134      -2.7772      0.00000
    135      -2.5077      0.00000
    136      -2.4481      0.00000
    137      -2.3230      0.00000
    138      -2.2391      0.00000
    139      -2.1359      0.00000
    140      -2.0340      0.00000
    141      -1.9999      0.00000
    142      -1.8841      0.00000
    143      -1.7875      0.00000
    144      -1.7363      0.00000
    145      -1.6786      0.00000
    146      -1.6366      0.00000
    147      -1.5248      0.00000
    148      -1.5101      0.00000
    149      -1.3857      0.00000
    150      -1.2905      0.00000
    151      -1.1809      0.00000
    152      -1.1272      0.00000
    153      -1.0295      0.00000
    154      -0.8771      0.00000
    155      -0.8454      0.00000
    156      -0.7933      0.00000
    157      -0.7011      0.00000
    158      -0.6745      0.00000
    159      -0.5751      0.00000
    160      -0.5066      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8581      2.00000
      2     -25.7526      2.00000
      3     -25.6770      2.00000
      4     -25.3818      2.00000
      5     -24.8117      2.00000
      6     -24.5427      2.00000
      7     -24.2396      2.00000
      8     -23.8815      2.00000
      9     -23.5326      2.00000
     10     -23.2062      2.00000
     11     -22.8690      2.00000
     12     -22.5298      2.00000
     13     -22.1938      2.00000
     14     -21.8514      2.00000
     15     -21.5154      2.00000
     16     -21.1948      2.00000
     17     -20.8414      2.00000
     18     -20.4665      2.00000
     19     -20.1983      2.00000
     20     -19.9351      2.00000
     21     -19.3295      2.00000
     22     -19.2423      2.00000
     23     -19.1921      2.00000
     24     -19.0760      2.00000
     25     -17.5824      2.00000
     26     -17.5176      2.00000
     27     -17.4229      2.00000
     28     -17.1685      2.00000
     29     -16.5077      2.00000
     30     -16.2962      2.00000
     31     -16.0165      2.00000
     32     -15.6649      2.00000
     33     -15.2905      2.00000
     34     -14.9748      2.00000
     35     -14.6425      2.00000
     36     -14.3004      2.00000
     37     -13.9622      2.00000
     38     -13.6231      2.00000
     39     -13.2868      2.00000
     40     -12.9618      2.00000
     41     -12.6121      2.00000
     42     -12.2995      2.00000
     43     -12.2553      2.00000
     44     -12.2444      2.00000
     45     -12.0785      2.00000
     46     -12.0095      2.00000
     47     -11.9592      2.00000
     48     -11.9402      2.00000
     49     -11.7939      2.00000
     50     -11.7543      2.00000
     51     -11.7182      2.00000
     52     -11.6823      2.00000
     53     -11.5292      2.00000
     54     -11.4947      2.00000
     55     -11.2554      2.00000
     56     -11.2429      2.00000
     57     -11.1399      2.00000
     58     -11.1200      2.00000
     59     -10.8789      2.00000
     60     -10.8055      2.00000
     61     -10.8020      2.00000
     62     -10.7720      2.00000
     63     -10.7584      2.00000
     64     -10.6369      2.00000
     65     -10.5630      2.00000
     66     -10.4919      2.00000
     67     -10.4421      2.00000
     68     -10.2173      2.00000
     69     -10.1719      2.00000
     70     -10.1288      2.00000
     71      -9.8641      2.00000
     72      -9.8253      2.00000
     73      -9.7818      2.00000
     74      -9.5347      2.00000
     75      -9.4830      2.00000
     76      -9.4374      2.00000
     77      -9.1991      2.00000
     78      -9.1502      2.00000
     79      -9.1047      2.00000
     80      -8.8631      2.00000
     81      -8.8133      2.00000
     82      -8.7685      2.00000
     83      -8.5225      2.00000
     84      -8.4753      2.00000
     85      -8.4302      2.00000
     86      -8.1773      2.00000
     87      -8.1379      2.00000
     88      -8.0929      2.00000
     89      -7.8519      2.00000
     90      -7.7981      2.00000
     91      -7.7531      2.00000
     92      -7.5381      2.00000
     93      -7.4631      2.00000
     94      -7.4178      2.00000
     95      -7.1532      2.00000
     96      -7.1297      2.00000
     97      -7.0872      2.00000
     98      -6.7923      2.00000
     99      -6.7764      2.00000
    100      -6.7375      2.00000
    101      -6.5496      2.00000
    102      -6.4284      2.00000
    103      -6.3849      2.00000
    104      -6.2837      2.00000
    105      -6.1356      2.00000
    106      -6.0947      2.00000
    107      -5.8356      2.00000
    108      -5.8007      2.00000
    109      -5.5167      2.00000
    110      -5.3455      2.00000
    111      -5.2918      2.00000
    112      -5.2592      2.00000
    113      -5.1653      2.00000
    114      -4.9836      2.00000
    115      -4.8320      2.00000
    116      -4.8018      2.00000
    117      -4.7711      2.00000
    118      -4.7511      2.00000
    119      -4.6736      1.94763
    120      -4.6577      1.58296
    121      -4.5972      0.00053
    122      -4.4560      0.00000
    123      -4.0674      0.00000
    124      -3.8487      0.00000
    125      -3.7770      0.00000
    126      -3.6858      0.00000
    127      -3.5537      0.00000
    128      -3.3455      0.00000
    129      -3.2899      0.00000
    130      -2.9036      0.00000
    131      -2.8357      0.00000
    132      -2.7447      0.00000
    133      -2.6918      0.00000
    134      -2.6141      0.00000
    135      -2.4933      0.00000
    136      -2.4063      0.00000
    137      -2.3564      0.00000
    138      -2.1548      0.00000
    139      -2.0832      0.00000
    140      -2.0537      0.00000
    141      -1.8899      0.00000
    142      -1.7924      0.00000
    143      -1.7337      0.00000
    144      -1.6538      0.00000
    145      -1.4562      0.00000
    146      -1.4256      0.00000
    147      -1.3780      0.00000
    148      -1.3127      0.00000
    149      -1.2796      0.00000
    150      -1.1668      0.00000
    151      -1.0951      0.00000
    152      -1.0501      0.00000
    153      -0.9202      0.00000
    154      -0.7863      0.00000
    155      -0.7588      0.00000
    156      -0.7150      0.00000
    157      -0.5306      0.00000
    158      -0.4314      0.00000
    159      -0.4196      0.00000
    160      -0.3801      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8330      2.00000
      2     -25.7422      2.00000
      3     -25.6634      2.00000
      4     -25.3697      2.00000
      5     -24.7957      2.00000
      6     -24.5283      2.00000
      7     -24.2252      2.00000
      8     -23.8669      2.00000
      9     -23.5178      2.00000
     10     -23.1916      2.00000
     11     -22.8544      2.00000
     12     -22.5152      2.00000
     13     -22.1792      2.00000
     14     -21.8368      2.00000
     15     -21.5007      2.00000
     16     -21.1803      2.00000
     17     -20.8268      2.00000
     18     -20.4512      2.00000
     19     -20.1837      2.00000
     20     -19.9217      2.00000
     21     -19.3103      2.00000
     22     -19.2184      2.00000
     23     -19.1928      2.00000
     24     -19.0684      2.00000
     25     -17.5467      2.00000
     26     -17.4801      2.00000
     27     -17.3871      2.00000
     28     -17.1328      2.00000
     29     -16.4693      2.00000
     30     -16.2585      2.00000
     31     -15.9787      2.00000
     32     -15.6274      2.00000
     33     -15.2527      2.00000
     34     -14.9371      2.00000
     35     -14.6048      2.00000
     36     -14.2627      2.00000
     37     -13.9244      2.00000
     38     -13.5854      2.00000
     39     -13.2490      2.00000
     40     -12.9241      2.00000
     41     -12.5744      2.00000
     42     -12.3091      2.00000
     43     -12.2755      2.00000
     44     -12.2193      2.00000
     45     -12.2073      2.00000
     46     -12.1438      2.00000
     47     -11.9910      2.00000
     48     -11.9212      2.00000
     49     -11.8745      2.00000
     50     -11.7992      2.00000
     51     -11.7171      2.00000
     52     -11.6461      2.00000
     53     -11.6385      2.00000
     54     -11.6068      2.00000
     55     -11.3497      2.00000
     56     -11.3368      2.00000
     57     -11.1163      2.00000
     58     -11.0822      2.00000
     59     -10.9247      2.00000
     60     -10.9109      2.00000
     61     -10.8420      2.00000
     62     -10.7576      2.00000
     63     -10.7426      2.00000
     64     -10.6030      2.00000
     65     -10.5844      2.00000
     66     -10.5699      2.00000
     67     -10.5301      2.00000
     68     -10.2721      2.00000
     69     -10.2566      2.00000
     70     -10.1830      2.00000
     71      -9.9258      2.00000
     72      -9.9159      2.00000
     73      -9.8296      2.00000
     74      -9.5809      2.00000
     75      -9.5730      2.00000
     76      -9.5005      2.00000
     77      -9.2472      2.00000
     78      -9.2373      2.00000
     79      -9.1652      2.00000
     80      -8.9115      2.00000
     81      -8.9017      2.00000
     82      -8.8292      2.00000
     83      -8.5735      2.00000
     84      -8.5641      2.00000
     85      -8.4881      2.00000
     86      -8.2360      2.00000
     87      -8.2262      2.00000
     88      -8.1428      2.00000
     89      -7.8959      2.00000
     90      -7.8869      2.00000
     91      -7.8185      2.00000
     92      -7.5613      2.00000
     93      -7.5525      2.00000
     94      -7.5032      2.00000
     95      -7.2318      2.00000
     96      -7.2202      2.00000
     97      -7.1117      2.00000
     98      -6.8839      2.00000
     99      -6.8731      2.00000
    100      -6.7499      2.00000
    101      -6.5377      2.00000
    102      -6.5264      2.00000
    103      -6.5035      2.00000
    104      -6.2671      2.00000
    105      -6.2215      2.00000
    106      -6.2156      2.00000
    107      -5.9256      2.00000
    108      -5.9024      2.00000
    109      -5.5069      2.00000
    110      -5.4599      2.00000
    111      -5.4110      2.00000
    112      -5.3040      2.00000
    113      -5.2146      2.00000
    114      -5.0127      2.00000
    115      -4.9021      2.00000
    116      -4.8148      2.00000
    117      -4.8050      2.00000
    118      -4.7791      2.00000
    119      -4.7258      2.00000
    120      -4.6890      1.99755
    121      -4.6215      0.08075
    122      -4.4261      0.00000
    123      -4.2641      0.00000
    124      -4.0169      0.00000
    125      -3.8636      0.00000
    126      -3.7129      0.00000
    127      -3.6072      0.00000
    128      -3.3721      0.00000
    129      -2.9851      0.00000
    130      -2.9255      0.00000
    131      -2.8644      0.00000
    132      -2.6370      0.00000
    133      -2.5645      0.00000
    134      -2.3051      0.00000
    135      -2.2729      0.00000
    136      -2.2329      0.00000
    137      -2.0533      0.00000
    138      -1.9482      0.00000
    139      -1.9291      0.00000
    140      -1.7055      0.00000
    141      -1.6369      0.00000
    142      -1.5964      0.00000
    143      -1.5510      0.00000
    144      -1.4564      0.00000
    145      -1.2665      0.00000
    146      -1.2171      0.00000
    147      -1.0262      0.00000
    148      -0.9457      0.00000
    149      -0.9255      0.00000
    150      -0.8785      0.00000
    151      -0.6796      0.00000
    152      -0.5898      0.00000
    153      -0.5712      0.00000
    154      -0.5463      0.00000
    155      -0.4005      0.00000
    156      -0.2498      0.00000
    157      -0.2051      0.00000
    158      -0.1946      0.00000
    159      -0.1846      0.00000
    160      -0.1085      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.8727      2.00000
      2     -25.7604      2.00000
      3     -25.6849      2.00000
      4     -25.3894      2.00000
      5     -24.8215      2.00000
      6     -24.5516      2.00000
      7     -24.2485      2.00000
      8     -23.8905      2.00000
      9     -23.5417      2.00000
     10     -23.2152      2.00000
     11     -22.8780      2.00000
     12     -22.5388      2.00000
     13     -22.2027      2.00000
     14     -21.8604      2.00000
     15     -21.5244      2.00000
     16     -21.2037      2.00000
     17     -20.8504      2.00000
     18     -20.4758      2.00000
     19     -20.2073      2.00000
     20     -19.9434      2.00000
     21     -19.3409      2.00000
     22     -19.2550      2.00000
     23     -19.1939      2.00000
     24     -19.0808      2.00000
     25     -17.6043      2.00000
     26     -17.5402      2.00000
     27     -17.4447      2.00000
     28     -17.1902      2.00000
     29     -16.5309      2.00000
     30     -16.3191      2.00000
     31     -16.0393      2.00000
     32     -15.6876      2.00000
     33     -15.3134      2.00000
     34     -14.9977      2.00000
     35     -14.6653      2.00000
     36     -14.3232      2.00000
     37     -13.9850      2.00000
     38     -13.6460      2.00000
     39     -13.3096      2.00000
     40     -12.9846      2.00000
     41     -12.6350      2.00000
     42     -12.3321      2.00000
     43     -12.2695      2.00000
     44     -12.2474      2.00000
     45     -12.0907      2.00000
     46     -11.9929      2.00000
     47     -11.9809      2.00000
     48     -11.7762      2.00000
     49     -11.7612      2.00000
     50     -11.7064      2.00000
     51     -11.6928      2.00000
     52     -11.5578      2.00000
     53     -11.5349      2.00000
     54     -11.4438      2.00000
     55     -11.2363      2.00000
     56     -11.1542      2.00000
     57     -11.1417      2.00000
     58     -11.1366      2.00000
     59     -10.8833      2.00000
     60     -10.8268      2.00000
     61     -10.7935      2.00000
     62     -10.7915      2.00000
     63     -10.6571      2.00000
     64     -10.6209      2.00000
     65     -10.5702      2.00000
     66     -10.4635      2.00000
     67     -10.3307      2.00000
     68     -10.2234      2.00000
     69     -10.1499      2.00000
     70     -10.0263      2.00000
     71      -9.8678      2.00000
     72      -9.8044      2.00000
     73      -9.6713      2.00000
     74      -9.5393      2.00000
     75      -9.4606      2.00000
     76      -9.3247      2.00000
     77      -9.2041      2.00000
     78      -9.1271      2.00000
     79      -8.9958      2.00000
     80      -8.8680      2.00000
     81      -8.7909      2.00000
     82      -8.6590      2.00000
     83      -8.5271      2.00000
     84      -8.4527      2.00000
     85      -8.3202      2.00000
     86      -8.1815      2.00000
     87      -8.1158      2.00000
     88      -7.9836      2.00000
     89      -7.8569      2.00000
     90      -7.7762      2.00000
     91      -7.6421      2.00000
     92      -7.5438      2.00000
     93      -7.4392      2.00000
     94      -7.3066      2.00000
     95      -7.1533      2.00000
     96      -7.1087      2.00000
     97      -6.9827      2.00000
     98      -6.7857      2.00000
     99      -6.7646      2.00000
    100      -6.6305      2.00000
    101      -6.5536      2.00000
    102      -6.4077      2.00000
    103      -6.2921      2.00000
    104      -6.2642      2.00000
    105      -6.1081      2.00000
    106      -5.9874      2.00000
    107      -5.8169      2.00000
    108      -5.7047      2.00000
    109      -5.5361      2.00000
    110      -5.3586      2.00000
    111      -5.2330      2.00000
    112      -5.1331      2.00000
    113      -5.1102      2.00000
    114      -4.9327      2.00000
    115      -4.8322      2.00000
    116      -4.8092      2.00000
    117      -4.7822      2.00000
    118      -4.7423      2.00000
    119      -4.7191      2.00000
    120      -4.6415      0.73818
    121      -4.6379      0.55667
    122      -4.5259      0.00000
    123      -4.1399      0.00000
    124      -3.8396      0.00000
    125      -3.5182      0.00000
    126      -3.4962      0.00000
    127      -3.3489      0.00000
    128      -3.3321      0.00000
    129      -3.2186      0.00000
    130      -3.0902      0.00000
    131      -2.9540      0.00000
    132      -2.9155      0.00000
    133      -2.8578      0.00000
    134      -2.7322      0.00000
    135      -2.5242      0.00000
    136      -2.3591      0.00000
    137      -2.3231      0.00000
    138      -2.2831      0.00000
    139      -2.2081      0.00000
    140      -2.1382      0.00000
    141      -2.0599      0.00000
    142      -2.0335      0.00000
    143      -1.8725      0.00000
    144      -1.7360      0.00000
    145      -1.7238      0.00000
    146      -1.5573      0.00000
    147      -1.4960      0.00000
    148      -1.3858      0.00000
    149      -1.3599      0.00000
    150      -1.1754      0.00000
    151      -1.1192      0.00000
    152      -1.0440      0.00000
    153      -1.0294      0.00000
    154      -0.8760      0.00000
    155      -0.8282      0.00000
    156      -0.7010      0.00000
    157      -0.6974      0.00000
    158      -0.6232      0.00000
    159      -0.5298      0.00000
    160      -0.4839      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.8579      2.00000
      2     -25.7530      2.00000
      3     -25.6768      2.00000
      4     -25.3819      2.00000
      5     -24.8117      2.00000
      6     -24.5427      2.00000
      7     -24.2396      2.00000
      8     -23.8815      2.00000
      9     -23.5326      2.00000
     10     -23.2062      2.00000
     11     -22.8690      2.00000
     12     -22.5298      2.00000
     13     -22.1938      2.00000
     14     -21.8514      2.00000
     15     -21.5154      2.00000
     16     -21.1948      2.00000
     17     -20.8414      2.00000
     18     -20.4665      2.00000
     19     -20.1983      2.00000
     20     -19.9351      2.00000
     21     -19.3294      2.00000
     22     -19.2428      2.00000
     23     -19.1917      2.00000
     24     -19.0761      2.00000
     25     -17.5824      2.00000
     26     -17.5175      2.00000
     27     -17.4229      2.00000
     28     -17.1686      2.00000
     29     -16.5077      2.00000
     30     -16.2962      2.00000
     31     -16.0165      2.00000
     32     -15.6649      2.00000
     33     -15.2905      2.00000
     34     -14.9748      2.00000
     35     -14.6425      2.00000
     36     -14.3004      2.00000
     37     -13.9622      2.00000
     38     -13.6231      2.00000
     39     -13.2868      2.00000
     40     -12.9617      2.00000
     41     -12.6121      2.00000
     42     -12.3010      2.00000
     43     -12.2503      2.00000
     44     -12.2429      2.00000
     45     -12.0787      2.00000
     46     -12.0204      2.00000
     47     -11.9613      2.00000
     48     -11.9566      2.00000
     49     -11.7875      2.00000
     50     -11.7312      2.00000
     51     -11.7001      2.00000
     52     -11.6819      2.00000
     53     -11.5425      2.00000
     54     -11.5076      2.00000
     55     -11.2566      2.00000
     56     -11.2398      2.00000
     57     -11.1388      2.00000
     58     -11.1199      2.00000
     59     -10.8799      2.00000
     60     -10.8063      2.00000
     61     -10.8021      2.00000
     62     -10.7717      2.00000
     63     -10.7577      2.00000
     64     -10.6369      2.00000
     65     -10.5656      2.00000
     66     -10.4872      2.00000
     67     -10.4410      2.00000
     68     -10.2212      2.00000
     69     -10.1700      2.00000
     70     -10.1292      2.00000
     71      -9.8666      2.00000
     72      -9.8235      2.00000
     73      -9.7813      2.00000
     74      -9.5369      2.00000
     75      -9.4811      2.00000
     76      -9.4368      2.00000
     77      -9.2017      2.00000
     78      -9.1480      2.00000
     79      -9.1043      2.00000
     80      -8.8655      2.00000
     81      -8.8115      2.00000
     82      -8.7682      2.00000
     83      -8.5250      2.00000
     84      -8.4732      2.00000
     85      -8.4298      2.00000
     86      -8.1804      2.00000
     87      -8.1353      2.00000
     88      -8.0925      2.00000
     89      -7.8539      2.00000
     90      -7.7965      2.00000
     91      -7.7527      2.00000
     92      -7.5397      2.00000
     93      -7.4619      2.00000
     94      -7.4173      2.00000
     95      -7.1587      2.00000
     96      -7.1246      2.00000
     97      -7.0869      2.00000
     98      -6.7982      2.00000
     99      -6.7715      2.00000
    100      -6.7367      2.00000
    101      -6.5500      2.00000
    102      -6.4279      2.00000
    103      -6.3839      2.00000
    104      -6.2853      2.00000
    105      -6.1348      2.00000
    106      -6.0940      2.00000
    107      -5.8388      2.00000
    108      -5.8003      2.00000
    109      -5.5135      2.00000
    110      -5.3466      2.00000
    111      -5.3042      2.00000
    112      -5.2440      2.00000
    113      -5.1657      2.00000
    114      -4.9880      2.00000
    115      -4.8288      2.00000
    116      -4.8034      2.00000
    117      -4.7688      2.00000
    118      -4.7574      2.00000
    119      -4.6695      1.90122
    120      -4.6585      1.61772
    121      -4.6184      0.04972
    122      -4.4115      0.00000
    123      -4.0938      0.00000
    124      -3.8688      0.00000
    125      -3.7691      0.00000
    126      -3.6641      0.00000
    127      -3.5341      0.00000
    128      -3.3355      0.00000
    129      -3.2904      0.00000
    130      -3.0458      0.00000
    131      -2.7885      0.00000
    132      -2.7172      0.00000
    133      -2.6806      0.00000
    134      -2.5766      0.00000
    135      -2.4403      0.00000
    136      -2.4106      0.00000
    137      -2.3487      0.00000
    138      -2.1342      0.00000
    139      -2.0901      0.00000
    140      -2.0154      0.00000
    141      -1.9313      0.00000
    142      -1.8310      0.00000
    143      -1.7871      0.00000
    144      -1.7364      0.00000
    145      -1.7171      0.00000
    146      -1.4319      0.00000
    147      -1.3832      0.00000
    148      -1.3543      0.00000
    149      -1.2219      0.00000
    150      -1.0923      0.00000
    151      -1.0541      0.00000
    152      -1.0105      0.00000
    153      -0.7724      0.00000
    154      -0.7411      0.00000
    155      -0.7222      0.00000
    156      -0.6802      0.00000
    157      -0.5247      0.00000
    158      -0.4236      0.00000
    159      -0.3867      0.00000
    160      -0.3538      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.8330      2.00000
      2     -25.7422      2.00000
      3     -25.6634      2.00000
      4     -25.3697      2.00000
      5     -24.7957      2.00000
      6     -24.5283      2.00000
      7     -24.2252      2.00000
      8     -23.8669      2.00000
      9     -23.5178      2.00000
     10     -23.1916      2.00000
     11     -22.8544      2.00000
     12     -22.5152      2.00000
     13     -22.1792      2.00000
     14     -21.8368      2.00000
     15     -21.5006      2.00000
     16     -21.1803      2.00000
     17     -20.8268      2.00000
     18     -20.4512      2.00000
     19     -20.1837      2.00000
     20     -19.9216      2.00000
     21     -19.3103      2.00000
     22     -19.2184      2.00000
     23     -19.1928      2.00000
     24     -19.0684      2.00000
     25     -17.5467      2.00000
     26     -17.4801      2.00000
     27     -17.3870      2.00000
     28     -17.1328      2.00000
     29     -16.4693      2.00000
     30     -16.2585      2.00000
     31     -15.9787      2.00000
     32     -15.6274      2.00000
     33     -15.2527      2.00000
     34     -14.9371      2.00000
     35     -14.6048      2.00000
     36     -14.2627      2.00000
     37     -13.9245      2.00000
     38     -13.5854      2.00000
     39     -13.2490      2.00000
     40     -12.9241      2.00000
     41     -12.5744      2.00000
     42     -12.3052      2.00000
     43     -12.2663      2.00000
     44     -12.2157      2.00000
     45     -12.2071      2.00000
     46     -12.1417      2.00000
     47     -11.9946      2.00000
     48     -11.9214      2.00000
     49     -11.9126      2.00000
     50     -11.8115      2.00000
     51     -11.6952      2.00000
     52     -11.6490      2.00000
     53     -11.6441      2.00000
     54     -11.5829      2.00000
     55     -11.3511      2.00000
     56     -11.3358      2.00000
     57     -11.1170      2.00000
     58     -11.0822      2.00000
     59     -10.9256      2.00000
     60     -10.9082      2.00000
     61     -10.8433      2.00000
     62     -10.7577      2.00000
     63     -10.7426      2.00000
     64     -10.6030      2.00000
     65     -10.5872      2.00000
     66     -10.5757      2.00000
     67     -10.5259      2.00000
     68     -10.2714      2.00000
     69     -10.2549      2.00000
     70     -10.1825      2.00000
     71      -9.9262      2.00000
     72      -9.9151      2.00000
     73      -9.8294      2.00000
     74      -9.5816      2.00000
     75      -9.5736      2.00000
     76      -9.4998      2.00000
     77      -9.2475      2.00000
     78      -9.2378      2.00000
     79      -9.1644      2.00000
     80      -8.9119      2.00000
     81      -8.9016      2.00000
     82      -8.8285      2.00000
     83      -8.5739      2.00000
     84      -8.5643      2.00000
     85      -8.4875      2.00000
     86      -8.2364      2.00000
     87      -8.2262      2.00000
     88      -8.1424      2.00000
     89      -7.8964      2.00000
     90      -7.8871      2.00000
     91      -7.8176      2.00000
     92      -7.5619      2.00000
     93      -7.5537      2.00000
     94      -7.5015      2.00000
     95      -7.2319      2.00000
     96      -7.2197      2.00000
     97      -7.1118      2.00000
     98      -6.8843      2.00000
     99      -6.8716      2.00000
    100      -6.7504      2.00000
    101      -6.5452      2.00000
    102      -6.5246      2.00000
    103      -6.4988      2.00000
    104      -6.2693      2.00000
    105      -6.2234      2.00000
    106      -6.2119      2.00000
    107      -5.9245      2.00000
    108      -5.9005      2.00000
    109      -5.5132      2.00000
    110      -5.4556      2.00000
    111      -5.4031      2.00000
    112      -5.3217      2.00000
    113      -5.2105      2.00000
    114      -5.0109      2.00000
    115      -4.8924      2.00000
    116      -4.8158      2.00000
    117      -4.8023      2.00000
    118      -4.7791      2.00000
    119      -4.7238      2.00000
    120      -4.6965      1.99962
    121      -4.6288      0.21816
    122      -4.4334      0.00000
    123      -4.2395      0.00000
    124      -4.0357      0.00000
    125      -3.8592      0.00000
    126      -3.7073      0.00000
    127      -3.6151      0.00000
    128      -3.3647      0.00000
    129      -3.0090      0.00000
    130      -2.9192      0.00000
    131      -2.8240      0.00000
    132      -2.6196      0.00000
    133      -2.5808      0.00000
    134      -2.3562      0.00000
    135      -2.2917      0.00000
    136      -2.2355      0.00000
    137      -2.0134      0.00000
    138      -1.9680      0.00000
    139      -1.9103      0.00000
    140      -1.7099      0.00000
    141      -1.5960      0.00000
    142      -1.5854      0.00000
    143      -1.5649      0.00000
    144      -1.4193      0.00000
    145      -1.2518      0.00000
    146      -1.2287      0.00000
    147      -1.0795      0.00000
    148      -0.9276      0.00000
    149      -0.8980      0.00000
    150      -0.8919      0.00000
    151      -0.7411      0.00000
    152      -0.6418      0.00000
    153      -0.5820      0.00000
    154      -0.5546      0.00000
    155      -0.5205      0.00000
    156      -0.3232      0.00000
    157      -0.2425      0.00000
    158      -0.2240      0.00000
    159      -0.2024      0.00000
    160      -0.0695      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.8722      2.00000
      2     -25.7616      2.00000
      3     -25.6840      2.00000
      4     -25.3894      2.00000
      5     -24.8215      2.00000
      6     -24.5516      2.00000
      7     -24.2485      2.00000
      8     -23.8905      2.00000
      9     -23.5417      2.00000
     10     -23.2152      2.00000
     11     -22.8780      2.00000
     12     -22.5388      2.00000
     13     -22.2027      2.00000
     14     -21.8604      2.00000
     15     -21.5244      2.00000
     16     -21.2037      2.00000
     17     -20.8504      2.00000
     18     -20.4758      2.00000
     19     -20.2073      2.00000
     20     -19.9434      2.00000
     21     -19.3405      2.00000
     22     -19.2565      2.00000
     23     -19.1926      2.00000
     24     -19.0810      2.00000
     25     -17.6043      2.00000
     26     -17.5400      2.00000
     27     -17.4449      2.00000
     28     -17.1901      2.00000
     29     -16.5309      2.00000
     30     -16.3190      2.00000
     31     -16.0393      2.00000
     32     -15.6876      2.00000
     33     -15.3134      2.00000
     34     -14.9977      2.00000
     35     -14.6653      2.00000
     36     -14.3232      2.00000
     37     -13.9850      2.00000
     38     -13.6460      2.00000
     39     -13.3096      2.00000
     40     -12.9846      2.00000
     41     -12.6350      2.00000
     42     -12.3478      2.00000
     43     -12.2694      2.00000
     44     -12.2454      2.00000
     45     -12.0926      2.00000
     46     -11.9820      2.00000
     47     -11.9502      2.00000
     48     -11.7784      2.00000
     49     -11.7534      2.00000
     50     -11.7268      2.00000
     51     -11.7046      2.00000
     52     -11.5821      2.00000
     53     -11.5254      2.00000
     54     -11.4252      2.00000
     55     -11.2356      2.00000
     56     -11.1577      2.00000
     57     -11.1426      2.00000
     58     -11.1386      2.00000
     59     -10.8835      2.00000
     60     -10.8271      2.00000
     61     -10.7914      2.00000
     62     -10.7904      2.00000
     63     -10.6574      2.00000
     64     -10.6207      2.00000
     65     -10.5687      2.00000
     66     -10.4655      2.00000
     67     -10.3314      2.00000
     68     -10.2232      2.00000
     69     -10.1489      2.00000
     70     -10.0257      2.00000
     71      -9.8693      2.00000
     72      -9.8030      2.00000
     73      -9.6714      2.00000
     74      -9.5400      2.00000
     75      -9.4603      2.00000
     76      -9.3248      2.00000
     77      -9.2046      2.00000
     78      -9.1266      2.00000
     79      -8.9958      2.00000
     80      -8.8687      2.00000
     81      -8.7901      2.00000
     82      -8.6590      2.00000
     83      -8.5278      2.00000
     84      -8.4521      2.00000
     85      -8.3202      2.00000
     86      -8.1824      2.00000
     87      -8.1150      2.00000
     88      -7.9836      2.00000
     89      -7.8576      2.00000
     90      -7.7753      2.00000
     91      -7.6421      2.00000
     92      -7.5440      2.00000
     93      -7.4390      2.00000
     94      -7.3066      2.00000
     95      -7.1539      2.00000
     96      -7.1085      2.00000
     97      -6.9826      2.00000
     98      -6.7887      2.00000
     99      -6.7611      2.00000
    100      -6.6305      2.00000
    101      -6.5531      2.00000
    102      -6.4083      2.00000
    103      -6.2902      2.00000
    104      -6.2646      2.00000
    105      -6.1108      2.00000
    106      -5.9868      2.00000
    107      -5.8144      2.00000
    108      -5.7048      2.00000
    109      -5.5481      2.00000
    110      -5.3233      2.00000
    111      -5.2615      2.00000
    112      -5.1286      2.00000
    113      -5.1081      2.00000
    114      -4.9433      2.00000
    115      -4.8710      2.00000
    116      -4.8325      2.00000
    117      -4.7785      2.00000
    118      -4.7318      2.00000
    119      -4.7166      2.00000
    120      -4.6589      1.63087
    121      -4.6297      0.24262
    122      -4.3600      0.00000
    123      -4.2165      0.00000
    124      -3.8493      0.00000
    125      -3.5446      0.00000
    126      -3.5120      0.00000
    127      -3.3768      0.00000
    128      -3.3493      0.00000
    129      -3.2083      0.00000
    130      -3.0374      0.00000
    131      -2.9158      0.00000
    132      -2.8762      0.00000
    133      -2.8028      0.00000
    134      -2.6970      0.00000
    135      -2.5884      0.00000
    136      -2.5169      0.00000
    137      -2.4279      0.00000
    138      -2.3234      0.00000
    139      -2.2142      0.00000
    140      -2.1661      0.00000
    141      -2.0328      0.00000
    142      -2.0175      0.00000
    143      -1.8724      0.00000
    144      -1.8504      0.00000
    145      -1.7357      0.00000
    146      -1.5258      0.00000
    147      -1.5049      0.00000
    148      -1.3859      0.00000
    149      -1.3159      0.00000
    150      -1.1778      0.00000
    151      -1.0588      0.00000
    152      -1.0293      0.00000
    153      -0.9232      0.00000
    154      -0.8313      0.00000
    155      -0.7078      0.00000
    156      -0.7008      0.00000
    157      -0.5217      0.00000
    158      -0.4559      0.00000
    159      -0.4279      0.00000
    160      -0.3544      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.8577      2.00000
      2     -25.7537      2.00000
      3     -25.6763      2.00000
      4     -25.3819      2.00000
      5     -24.8117      2.00000
      6     -24.5427      2.00000
      7     -24.2396      2.00000
      8     -23.8815      2.00000
      9     -23.5326      2.00000
     10     -23.2062      2.00000
     11     -22.8690      2.00000
     12     -22.5298      2.00000
     13     -22.1938      2.00000
     14     -21.8514      2.00000
     15     -21.5154      2.00000
     16     -21.1948      2.00000
     17     -20.8414      2.00000
     18     -20.4665      2.00000
     19     -20.1983      2.00000
     20     -19.9351      2.00000
     21     -19.3292      2.00000
     22     -19.2436      2.00000
     23     -19.1910      2.00000
     24     -19.0761      2.00000
     25     -17.5825      2.00000
     26     -17.5175      2.00000
     27     -17.4230      2.00000
     28     -17.1686      2.00000
     29     -16.5077      2.00000
     30     -16.2961      2.00000
     31     -16.0165      2.00000
     32     -15.6649      2.00000
     33     -15.2905      2.00000
     34     -14.9748      2.00000
     35     -14.6425      2.00000
     36     -14.3004      2.00000
     37     -13.9621      2.00000
     38     -13.6231      2.00000
     39     -13.2867      2.00000
     40     -12.9617      2.00000
     41     -12.6121      2.00000
     42     -12.3014      2.00000
     43     -12.2473      2.00000
     44     -12.2373      2.00000
     45     -12.0865      2.00000
     46     -12.0187      2.00000
     47     -11.9926      2.00000
     48     -11.9587      2.00000
     49     -11.7878      2.00000
     50     -11.6843      2.00000
     51     -11.6822      2.00000
     52     -11.6616      2.00000
     53     -11.5761      2.00000
     54     -11.5318      2.00000
     55     -11.2586      2.00000
     56     -11.2351      2.00000
     57     -11.1369      2.00000
     58     -11.1198      2.00000
     59     -10.8816      2.00000
     60     -10.8075      2.00000
     61     -10.8023      2.00000
     62     -10.7712      2.00000
     63     -10.7565      2.00000
     64     -10.6369      2.00000
     65     -10.5695      2.00000
     66     -10.4799      2.00000
     67     -10.4391      2.00000
     68     -10.2276      2.00000
     69     -10.1668      2.00000
     70     -10.1299      2.00000
     71      -9.8707      2.00000
     72      -9.8204      2.00000
     73      -9.7807      2.00000
     74      -9.5405      2.00000
     75      -9.4778      2.00000
     76      -9.4357      2.00000
     77      -9.2059      2.00000
     78      -9.1443      2.00000
     79      -9.1038      2.00000
     80      -8.8695      2.00000
     81      -8.8085      2.00000
     82      -8.7676      2.00000
     83      -8.5291      2.00000
     84      -8.4698      2.00000
     85      -8.4292      2.00000
     86      -8.1852      2.00000
     87      -8.1311      2.00000
     88      -8.0919      2.00000
     89      -7.8574      2.00000
     90      -7.7938      2.00000
     91      -7.7519      2.00000
     92      -7.5424      2.00000
     93      -7.4600      2.00000
     94      -7.4165      2.00000
     95      -7.1659      2.00000
     96      -7.1177      2.00000
     97      -7.0869      2.00000
     98      -6.8055      2.00000
     99      -6.7657      2.00000
    100      -6.7357      2.00000
    101      -6.5507      2.00000
    102      -6.4272      2.00000
    103      -6.3820      2.00000
    104      -6.2882      2.00000
    105      -6.1336      2.00000
    106      -6.0925      2.00000
    107      -5.8441      2.00000
    108      -5.7996      2.00000
    109      -5.5080      2.00000
    110      -5.3432      2.00000
    111      -5.3245      2.00000
    112      -5.2229      2.00000
    113      -5.1675      2.00000
    114      -4.9955      2.00000
    115      -4.8228      2.00000
    116      -4.8063      2.00000
    117      -4.7779      2.00000
    118      -4.7517      2.00000
    119      -4.6745      1.95493
    120      -4.6522      1.32765
    121      -4.6418      0.75593
    122      -4.3332      0.00000
    123      -4.1562      0.00000
    124      -3.8798      0.00000
    125      -3.7713      0.00000
    126      -3.6417      0.00000
    127      -3.4766      0.00000
    128      -3.3185      0.00000
    129      -3.2888      0.00000
    130      -3.2066      0.00000
    131      -2.7950      0.00000
    132      -2.6962      0.00000
    133      -2.5630      0.00000
    134      -2.4734      0.00000
    135      -2.4307      0.00000
    136      -2.3891      0.00000
    137      -2.3162      0.00000
    138      -2.2265      0.00000
    139      -2.1250      0.00000
    140      -2.0939      0.00000
    141      -2.0601      0.00000
    142      -1.9046      0.00000
    143      -1.7843      0.00000
    144      -1.7473      0.00000
    145      -1.7230      0.00000
    146      -1.5164      0.00000
    147      -1.4281      0.00000
    148      -1.3815      0.00000
    149      -1.1690      0.00000
    150      -1.0942      0.00000
    151      -1.0541      0.00000
    152      -0.9629      0.00000
    153      -0.7745      0.00000
    154      -0.7387      0.00000
    155      -0.6968      0.00000
    156      -0.5352      0.00000
    157      -0.4362      0.00000
    158      -0.4013      0.00000
    159      -0.3775      0.00000
    160      -0.1115      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.8330      2.00000
      2     -25.7422      2.00000
      3     -25.6634      2.00000
      4     -25.3697      2.00000
      5     -24.7957      2.00000
      6     -24.5283      2.00000
      7     -24.2252      2.00000
      8     -23.8669      2.00000
      9     -23.5178      2.00000
     10     -23.1916      2.00000
     11     -22.8544      2.00000
     12     -22.5152      2.00000
     13     -22.1792      2.00000
     14     -21.8368      2.00000
     15     -21.5006      2.00000
     16     -21.1803      2.00000
     17     -20.8268      2.00000
     18     -20.4512      2.00000
     19     -20.1837      2.00000
     20     -19.9216      2.00000
     21     -19.3103      2.00000
     22     -19.2184      2.00000
     23     -19.1928      2.00000
     24     -19.0684      2.00000
     25     -17.5468      2.00000
     26     -17.4803      2.00000
     27     -17.3869      2.00000
     28     -17.1327      2.00000
     29     -16.4693      2.00000
     30     -16.2585      2.00000
     31     -15.9787      2.00000
     32     -15.6274      2.00000
     33     -15.2527      2.00000
     34     -14.9371      2.00000
     35     -14.6048      2.00000
     36     -14.2627      2.00000
     37     -13.9245      2.00000
     38     -13.5854      2.00000
     39     -13.2491      2.00000
     40     -12.9241      2.00000
     41     -12.5744      2.00000
     42     -12.2991      2.00000
     43     -12.2522      2.00000
     44     -12.2081      2.00000
     45     -12.1997      2.00000
     46     -12.1420      2.00000
     47     -12.0250      2.00000
     48     -11.9220      2.00000
     49     -11.9138      2.00000
     50     -11.8644      2.00000
     51     -11.6876      2.00000
     52     -11.6451      2.00000
     53     -11.6145      2.00000
     54     -11.5706      2.00000
     55     -11.3544      2.00000
     56     -11.3336      2.00000
     57     -11.1180      2.00000
     58     -11.0822      2.00000
     59     -10.9267      2.00000
     60     -10.9046      2.00000
     61     -10.8451      2.00000
     62     -10.7577      2.00000
     63     -10.7425      2.00000
     64     -10.6031      2.00000
     65     -10.5925      2.00000
     66     -10.5823      2.00000
     67     -10.5213      2.00000
     68     -10.2676      2.00000
     69     -10.2550      2.00000
     70     -10.1812      2.00000
     71      -9.9260      2.00000
     72      -9.9148      2.00000
     73      -9.8289      2.00000
     74      -9.5825      2.00000
     75      -9.5751      2.00000
     76      -9.4983      2.00000
     77      -9.2473      2.00000
     78      -9.2396      2.00000
     79      -9.1627      2.00000
     80      -8.9114      2.00000
     81      -8.9028      2.00000
     82      -8.8271      2.00000
     83      -8.5738      2.00000
     84      -8.5655      2.00000
     85      -8.4862      2.00000
     86      -8.2363      2.00000
     87      -8.2270      2.00000
     88      -8.1414      2.00000
     89      -7.8965      2.00000
     90      -7.8885      2.00000
     91      -7.8160      2.00000
     92      -7.5614      2.00000
     93      -7.5574      2.00000
     94      -7.4986      2.00000
     95      -7.2314      2.00000
     96      -7.2197      2.00000
     97      -7.1118      2.00000
     98      -6.8845      2.00000
     99      -6.8699      2.00000
    100      -6.7511      2.00000
    101      -6.5536      2.00000
    102      -6.5244      2.00000
    103      -6.4923      2.00000
    104      -6.2723      2.00000
    105      -6.2253      2.00000
    106      -6.2076      2.00000
    107      -5.9218      2.00000
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    110      -5.4430      2.00000
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    120      -4.7111      2.00000
    121      -4.6405      0.68746
    122      -4.4411      0.00000
    123      -4.1975      0.00000
    124      -4.0697      0.00000
    125      -3.8546      0.00000
    126      -3.6949      0.00000
    127      -3.6316      0.00000
    128      -3.3503      0.00000
    129      -3.0472      0.00000
    130      -2.9032      0.00000
    131      -2.7422      0.00000
    132      -2.6243      0.00000
    133      -2.5629      0.00000
    134      -2.4791      0.00000
    135      -2.3223      0.00000
    136      -2.2030      0.00000
    137      -2.0121      0.00000
    138      -1.9779      0.00000
    139      -1.8742      0.00000
    140      -1.7117      0.00000
    141      -1.6250      0.00000
    142      -1.5309      0.00000
    143      -1.4725      0.00000
    144      -1.3163      0.00000
    145      -1.2849      0.00000
    146      -1.2026      0.00000
    147      -1.1862      0.00000
    148      -1.0400      0.00000
    149      -0.9620      0.00000
    150      -0.8547      0.00000
    151      -0.8337      0.00000
    152      -0.6848      0.00000
    153      -0.6224      0.00000
    154      -0.5245      0.00000
    155      -0.4923      0.00000
    156      -0.4213      0.00000
    157      -0.2810      0.00000
    158      -0.2212      0.00000
    159      -0.1819      0.00000
    160      -0.1303      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
 10.521  13.998   0.002  -0.002   0.000  -0.007   0.011  -0.000
 13.998  18.623   0.002  -0.003   0.000  -0.009   0.015   0.000
  0.002   0.002  -4.598   0.012   0.000   8.991  -0.019  -0.000
 -0.002  -0.003   0.012  -4.621  -0.000  -0.019   9.027   0.000
  0.000   0.000   0.000  -0.000  -4.594  -0.000   0.000   8.984
 -0.007  -0.009   8.991  -0.019  -0.000 -19.732   0.029   0.000
  0.011   0.015  -0.019   9.027   0.000   0.029 -19.787  -0.000
 -0.000   0.000  -0.000   0.000   8.984   0.000  -0.000 -19.722
 total augmentation occupancy for first ion, spin component:           1
  8.629  -3.882   0.499  -1.077   0.000   0.091  -0.201   0.000
 -3.882   1.868  -0.314   0.661   0.000  -0.055   0.122   0.000
  0.499  -0.314   1.407  -0.413   0.000   0.102  -0.064   0.000
 -1.077   0.661  -0.413   2.129   0.000  -0.065   0.218   0.000
  0.000   0.000   0.000   0.000   1.213   0.000   0.000   0.074
  0.091  -0.055   0.102  -0.065   0.000   0.009  -0.009   0.000
 -0.201   0.122  -0.064   0.218   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      4.1839: real time      4.2110
    FORLOC:  cpu time      0.4102: real time      0.4119
    FORNL :  cpu time     22.9460: real time     23.1310
    STRESS:  cpu time    119.9430: real time    120.9354
    FORCOR:  cpu time      1.3593: real time      1.3664
    FORHAR:  cpu time      0.6804: real time      0.6835
    MIXING:  cpu time      0.1504: real time      0.1516
    OFIELD:  cpu time      0.0001: 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)   -4.52515

 E6    (eV) :    -3.3783
 E8    (eV) :    -1.1469
 % E8        : 25.34
    FORVDW:  cpu time      0.3842: real time      0.3860

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    93.90339    93.90339    93.90339
  Ewald  274613.77114275737.11632************    -0.00000 -2699.09924    -0.00000
  Hartree278632.79471278857.78628************     0.00000  -790.22665    -0.00000
  E(xc)    -938.67729  -932.41033  -909.49512    -0.00000   -12.84721    -0.00000
  Local  ************************549893.40708     0.00000  3181.06158     0.00000
  n-local  -331.58452  -353.36908  -440.23190     0.13619    48.24724     0.03821
  augment    13.36076    13.32428    12.84776     0.00000     0.25578    -0.00000
  Kinetic  4196.04959  4076.83271  3594.16125    -0.58235   268.87438    -0.19915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.84631    -5.55937    -4.72634    -0.00000    -0.20502     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67773     1.70777     8.34385     0.00000    -3.93914     0.00000
  in kB      -0.39760     1.00190     4.89509     0.00000    -2.31098     0.00000
  external pressure =        1.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2730.97
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-29.116289548 65.231936095     0.000000000  0.000000000  0.015329914

  length of vectors
     4.018630062 10.417847981 71.435032049     0.248841019  0.105117000  0.015329914


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E-15 0.377E+02 -.125E+04   0.939E-15 -.401E+02 0.125E+04   -.159E-18 0.213E+01 -.351E+01   0.115E-13 0.267E-04 -.173E-02
   0.203E-15 0.564E+02 -.786E+03   0.769E-14 -.586E+02 0.792E+03   -.388E-20 0.239E+01 -.521E+01   0.131E-13 -.170E-04 -.293E-02
   0.487E-13 0.772E+02 -.113E+04   0.522E-14 -.789E+02 0.113E+04   0.762E-19 0.174E+01 -.388E+01   0.407E-14 -.836E-04 -.258E-02
   0.167E-14 0.549E+02 0.107E+03   0.938E-14 -.571E+02 -.101E+03   0.726E-20 0.240E+01 -.526E+01   -.200E-13 0.182E-04 -.335E-02
   0.338E-13 0.554E+02 0.217E+03   0.104E-13 -.576E+02 -.212E+03   0.719E-20 0.241E+01 -.528E+01   -.241E-13 0.743E-04 -.353E-02
   0.137E-14 0.578E+02 0.553E+03   0.794E-14 -.601E+02 -.547E+03   -.186E-19 0.244E+01 -.532E+01   0.654E-14 0.121E-03 -.375E-02
   0.318E-13 0.548E+02 -.227E+03   0.735E-14 -.571E+02 0.233E+03   0.357E-20 0.240E+01 -.526E+01   -.190E-14 0.345E-04 -.295E-02
   0.440E-13 0.536E+02 0.441E+03   0.943E-14 -.558E+02 -.436E+03   0.117E-19 0.238E+01 -.522E+01   -.210E-13 -.566E-04 -.366E-02
   0.178E-15 0.425E+02 0.774E+03   0.105E-13 -.448E+02 -.769E+03   -.637E-19 0.233E+01 -.485E+01   -.921E-15 -.215E-03 -.303E-02
   0.149E-14 0.548E+02 -.116E+03   0.902E-14 -.571E+02 0.122E+03   0.118E-19 0.240E+01 -.526E+01   -.917E-15 -.131E-04 -.309E-02
   0.391E-14 0.543E+02 0.328E+03   0.107E-13 -.565E+02 -.322E+03   -.105E-19 0.239E+01 -.524E+01   -.792E-14 -.265E-04 -.365E-02
   0.407E-13 0.562E+02 0.657E+03   0.104E-13 -.585E+02 -.651E+03   0.261E-19 0.246E+01 -.536E+01   -.319E-13 -.289E-04 -.382E-02
   0.443E-13 0.547E+02 -.450E+03   0.592E-14 -.569E+02 0.456E+03   -.159E-20 0.240E+01 -.526E+01   -.209E-13 -.480E-04 -.289E-02
   0.347E-14 0.542E+02 -.996E+03   0.884E-14 -.565E+02 0.100E+04   0.740E-21 0.247E+01 -.545E+01   0.138E-13 0.686E-04 -.293E-02
   0.518E-13 0.329E+02 0.105E+04   0.139E-13 -.359E+02 -.104E+04   -.307E-19 0.229E+01 -.523E+01   -.134E-13 -.443E-03 -.574E-03
   0.457E-13 0.561E+02 -.671E+03   0.845E-14 -.584E+02 0.677E+03   0.188E-20 0.237E+01 -.521E+01   -.184E-13 0.773E-04 -.287E-02
   -.820E-15 0.551E+02 -.339E+03   0.897E-14 -.574E+02 0.344E+03   0.592E-20 0.240E+01 -.525E+01   -.152E-13 0.130E-04 -.290E-02
   -.226E-14 0.540E+02 -.561E+03   0.128E-13 -.563E+02 0.566E+03   0.131E-19 0.241E+01 -.529E+01   -.525E-14 -.590E-05 -.284E-02
   -.559E-14 0.889E+02 -.135E+04   -.235E-14 -.909E+02 0.135E+04   -.446E-19 0.119E+01 -.295E+01   0.173E-14 -.377E-03 -.281E-04
   -.341E-14 0.784E+02 0.981E+03   0.134E-13 -.807E+02 -.974E+03   0.129E-17 0.193E+01 -.550E+01   -.803E-14 0.111E-02 -.292E-02
   0.382E-13 0.547E+02 -.499E+01   0.888E-14 -.570E+02 0.105E+02   -.946E-20 0.240E+01 -.525E+01   0.723E-15 -.407E-04 -.324E-02
   0.402E-13 0.626E+02 0.900E+03   0.127E-13 -.648E+02 -.894E+03   0.394E-18 0.198E+01 -.510E+01   -.152E-13 0.504E-03 -.237E-02
   0.425E-13 0.495E+02 -.896E+03   0.909E-14 -.517E+02 0.901E+03   0.514E-21 0.243E+01 -.528E+01   0.304E-14 -.678E-04 -.291E-02
   0.305E-13 0.244E+02 -.131E+04   -.278E-14 -.270E+02 0.131E+04   -.870E-20 0.216E+01 -.349E+01   -.119E-13 0.400E-03 -.110E-02
   0.829E-14 0.134E+02 -.848E+02   0.284E-14 -.157E+02 0.899E+02   0.466E-21 0.246E+01 -.547E+01   -.809E-15 0.489E-05 -.705E-03
   0.105E-15 0.131E+02 -.168E+03   -.168E-15 -.154E+02 0.173E+03   -.760E-22 0.246E+01 -.547E+01   0.169E-15 -.147E-05 -.703E-03
   0.696E-14 0.133E+02 -.141E+03   0.230E-14 -.156E+02 0.146E+03   -.801E-21 0.246E+01 -.547E+01   -.355E-14 -.225E-04 -.701E-03
   0.751E-14 0.134E+02 -.293E+02   0.239E-14 -.157E+02 0.345E+02   0.388E-21 0.246E+01 -.547E+01   0.929E-16 -.157E-04 -.758E-03
   -.127E-16 0.135E+02 -.113E+03   0.225E-14 -.158E+02 0.118E+03   0.557E-21 0.246E+01 -.547E+01   -.159E-14 -.411E-06 -.703E-03
   0.878E-15 0.134E+02 -.571E+02   0.250E-14 -.157E+02 0.622E+02   0.395E-21 0.246E+01 -.547E+01   0.294E-15 -.942E-05 -.728E-03
   0.874E-14 0.110E+02 -.252E+03   -.172E-14 -.133E+02 0.257E+03   0.206E-20 0.246E+01 -.547E+01   0.171E-14 0.310E-05 -.728E-03
   0.351E-15 0.134E+02 -.137E+01   0.242E-14 -.157E+02 0.656E+01   0.256E-21 0.246E+01 -.547E+01   -.431E-14 -.264E-05 -.784E-03
   0.912E-15 0.137E+02 0.110E+03   0.216E-14 -.161E+02 -.105E+03   -.167E-20 0.246E+01 -.547E+01   0.251E-14 0.211E-04 -.935E-03
   0.643E-14 0.135E+02 0.264E+02   0.222E-14 -.158E+02 -.212E+02   -.763E-21 0.246E+01 -.547E+01   -.241E-14 0.755E-05 -.817E-03
   0.602E-15 0.987E+01 -.341E+03   0.859E-16 -.120E+02 0.346E+03   -.269E-19 0.244E+01 -.541E+01   0.275E-14 -.479E-05 -.173E-03
   0.835E-14 0.109E+02 0.241E+03   0.384E-14 -.133E+02 -.235E+03   0.325E-20 0.247E+01 -.551E+01   -.244E-14 -.136E-03 -.502E-03
   0.621E-14 0.141E+02 -.196E+03   -.425E-16 -.164E+02 0.201E+03   0.593E-21 0.246E+01 -.547E+01   -.183E-14 0.215E-04 -.719E-03
   0.389E-15 0.137E+02 -.225E+03   -.108E-14 -.160E+02 0.230E+03   0.376E-21 0.246E+01 -.546E+01   0.275E-14 -.758E-05 -.729E-03
   0.996E-14 0.256E+02 -.317E+03   -.149E-14 -.278E+02 0.322E+03   -.210E-19 0.241E+01 -.541E+01   0.121E-14 -.629E-04 -.476E-03
   0.772E-14 0.132E+02 0.821E+02   0.217E-14 -.155E+02 -.770E+02   -.261E-21 0.246E+01 -.547E+01   -.145E-14 -.103E-04 -.909E-03
   -.261E-15 0.119E+02 0.165E+03   0.268E-14 -.142E+02 -.160E+03   -.450E-21 0.245E+01 -.545E+01   0.635E-15 -.156E-04 -.936E-03
   0.594E-14 0.856E+01 -.350E+03   -.125E-14 -.107E+02 0.355E+03   0.487E-19 0.246E+01 -.538E+01   -.467E-15 0.728E-04 0.283E-04
   0.136E-14 0.134E+02 0.540E+02   0.242E-14 -.157E+02 -.489E+02   -.508E-21 0.246E+01 -.547E+01   -.689E-15 -.917E-05 -.864E-03
   0.882E-14 0.138E+02 0.137E+03   0.253E-14 -.161E+02 -.132E+03   -.237E-21 0.246E+01 -.547E+01   -.306E-14 0.386E-05 -.955E-03
   0.658E-15 0.173E+02 0.220E+03   0.326E-14 -.197E+02 -.214E+03   -.871E-20 0.247E+01 -.549E+01   -.504E-15 0.243E-03 -.989E-03
   0.691E-14 0.137E+02 0.196E+03   0.221E-14 -.160E+02 -.191E+03   -.408E-20 0.246E+01 -.547E+01   -.356E-14 0.585E-04 -.788E-03
   -.558E-16 0.270E+02 -.350E+03   -.201E-14 -.292E+02 0.355E+03   -.483E-19 0.242E+01 -.536E+01   0.381E-15 -.165E-03 0.341E-03
   0.228E-14 0.140E+02 -.275E+03   -.499E-15 -.163E+02 0.280E+03   -.256E-20 0.246E+01 -.547E+01   0.285E-14 0.390E-04 -.726E-03
   0.860E-13 -.438E+02 -.963E+03   -.123E-13 0.598E+02 0.928E+03   -.120E-18 -.158E+02 0.357E+02   -.869E-14 0.381E-04 -.358E-02
   -.344E-14 -.590E+02 -.818E+03   -.112E-13 0.748E+02 0.783E+03   -.152E-20 -.155E+02 0.352E+02   0.135E-15 0.495E-04 -.365E-02
   0.683E-13 -.603E+02 -.687E+03   -.868E-14 0.760E+02 0.652E+03   -.624E-21 -.155E+02 0.353E+02   -.318E-13 -.115E-03 -.358E-02
   -.225E-14 -.646E+02 -.112E+04   -.140E-13 0.804E+02 0.109E+04   0.277E-18 -.152E+02 0.356E+02   -.246E-14 0.264E-04 -.310E-02
   0.670E-13 -.565E+02 -.406E+03   -.161E-13 0.722E+02 0.371E+03   -.299E-20 -.155E+02 0.354E+02   -.469E-13 0.634E-04 -.354E-02
   0.648E-13 -.574E+02 0.427E+03   -.142E-13 0.732E+02 -.462E+03   0.213E-19 -.155E+02 0.354E+02   -.821E-14 -.632E-04 -.425E-02
   0.690E-13 -.571E+02 -.130E+03   -.165E-13 0.728E+02 0.946E+02   0.470E-20 -.155E+02 0.354E+02   -.372E-13 -.410E-04 -.368E-02
   -.634E-14 -.220E+02 0.163E+04   -.549E-15 0.375E+02 -.167E+04   0.191E-17 -.147E+02 0.382E+02   -.323E-13 0.366E-03 0.296E-02
   0.860E-13 -.101E+03 0.167E+04   0.890E-14 0.120E+03 -.171E+04   -.292E-18 -.174E+02 0.389E+02   -.457E-13 -.143E-02 0.362E-02
   -.337E-14 -.890E+02 0.141E+04   -.926E-14 0.106E+03 -.145E+04   -.158E-17 -.165E+02 0.364E+02   -.223E-13 -.592E-03 -.228E-02
   0.689E-13 -.368E+02 0.156E+04   0.262E-14 0.526E+02 -.160E+04   0.692E-19 -.150E+02 0.379E+02   -.413E-13 0.138E-02 -.714E-03
   -.138E-14 -.495E+02 0.112E+04   -.129E-13 0.652E+02 -.116E+04   0.416E-19 -.154E+02 0.352E+02   -.137E-13 0.251E-03 -.462E-02
   0.674E-13 -.569E+02 0.125E+04   -.700E-14 0.727E+02 -.128E+04   0.207E-20 -.155E+02 0.351E+02   -.716E-13 -.331E-03 -.433E-02
   -.135E-14 -.589E+02 0.842E+03   -.146E-13 0.747E+02 -.877E+03   -.113E-19 -.156E+02 0.354E+02   -.280E-13 -.533E-04 -.473E-02
   0.700E-13 -.589E+02 0.987E+03   -.937E-14 0.747E+02 -.102E+04   -.118E-19 -.155E+02 0.354E+02   -.637E-13 -.553E-04 -.456E-02
   -.240E-14 -.568E+02 0.567E+03   -.110E-13 0.725E+02 -.602E+03   0.265E-21 -.155E+02 0.353E+02   -.204E-13 0.349E-04 -.440E-02
   0.624E-13 -.559E+02 0.704E+03   -.872E-14 0.717E+02 -.739E+03   -.225E-19 -.155E+02 0.353E+02   -.405E-13 0.893E-04 -.464E-02
   -.540E-15 -.570E+02 0.288E+03   -.115E-13 0.728E+02 -.323E+03   -.818E-20 -.155E+02 0.353E+02   -.166E-13 -.652E-05 -.408E-02
   -.585E-15 -.332E+02 -.132E+04   -.191E-13 0.492E+02 0.128E+04   0.826E-18 -.151E+02 0.345E+02   0.212E-14 0.691E-04 -.209E-02
   -.241E-14 -.569E+02 0.988E+01   -.109E-13 0.727E+02 -.449E+02   0.205E-19 -.155E+02 0.354E+02   -.317E-13 0.174E-04 -.374E-02
   0.666E-13 -.570E+02 0.149E+03   -.983E-14 0.727E+02 -.184E+03   -.245E-19 -.155E+02 0.353E+02   -.962E-14 0.534E-04 -.386E-02
   -.339E-14 -.576E+02 -.268E+03   -.101E-13 0.734E+02 0.233E+03   0.178E-19 -.155E+02 0.353E+02   -.256E-13 -.224E-04 -.356E-02
   -.237E-14 -.555E+02 -.548E+03   -.104E-13 0.713E+02 0.513E+03   -.214E-19 -.155E+02 0.354E+02   0.181E-14 -.851E-05 -.358E-02
   0.937E-13 -.851E+02 -.123E+04   -.117E-13 0.101E+03 0.119E+04   -.263E-18 -.148E+02 0.356E+02   -.324E-13 0.444E-03 -.277E-02
 -----------------------------------------------------------------------------------------------
   0.143E-11 0.273E+03 -.602E+03   -.118E-13 0.995E-12 -.455E-12   0.227E-17 -.259E+03 0.608E+03   -.800E-12 0.121E-02 -.154E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -19.31134     43.26500        -0.000000     -0.530628      0.906782
      0.00000    -17.58062     39.38750        -0.000000     -0.054233      0.168164
      2.00932    -16.27420     42.29563         0.000000     -0.121325      0.428787
      0.00000    -14.11917     31.63250        -0.000000     -0.043234      0.155567
      2.00932    -11.08203     30.66313        -0.000000     -0.041387      0.150957
      0.00000    -12.38845     27.75500         0.000000     -0.041161      0.141543
      2.00932    -12.81275     34.54063        -0.000000     -0.043265      0.156038
      2.00932     -5.00775     28.72438         0.000000     -0.047224      0.165816
      0.00000     -6.31417     25.81625         0.000000     -0.213920      0.490810
      0.00000     -9.77561     33.57125         0.000000     -0.043398      0.156007
      0.00000     -8.04489     29.69375        -0.000000     -0.046619      0.165733
      2.00932     -9.35131     26.78563         0.000000     -0.040234      0.144733
      2.00932     -8.46919     36.47938         0.000000     -0.043923      0.155689
      0.00000    -13.23706     41.32625        -0.000000     -0.038062      0.155216
      2.00932     -7.62058     22.90813         0.000000     -0.890143      1.915761
      2.00932    -14.54348     38.41813         0.000000     -0.046520      0.167719
      0.00000    -15.84990     35.51000         0.000000     -0.044335      0.158039
      0.00000    -11.50633     37.44875         0.000000     -0.041101      0.151153
      0.00000    -14.96778     45.20375        -0.000000     -0.929041      2.184922
      0.00000    -10.65773     23.87750         0.000000     -0.511357      1.209434
      2.00932     -6.73847     32.60188        -0.000000     -0.044541      0.159046
      2.00932     -3.27702     24.84688         0.000000     -0.369834      0.946499
      2.00932    -10.19991     40.35688        -0.000000     -0.047917      0.154828
      2.00932    -11.93064     44.23438        -0.000000     -0.628456      0.887203
      2.00932    -13.25802     35.53819        -0.000000     -0.041707     -0.363060
      0.00000    -11.95160     38.44631         0.000000     -0.048148     -0.348293
      2.00932     -8.91445     37.47694         0.000000     -0.044953     -0.361086
      2.00932     -7.18373     33.59944        -0.000000     -0.041923     -0.363856
      0.00000    -16.29516     36.50756        -0.000000     -0.040574     -0.367017
      0.00000    -10.22087     34.56881         0.000000     -0.043225     -0.360633
      2.00932    -10.64518     41.35444        -0.000000     -0.053181     -0.345502
      0.00000    -14.56443     32.63006        -0.000000     -0.042627     -0.364122
      0.00000    -12.83371     28.75256        -0.000000     -0.048870     -0.358492
      2.00932    -11.52729     31.66069         0.000000     -0.043492     -0.360014
      0.00000    -19.75660     44.26256         0.000000      0.120965     -0.538081
      2.00932     -8.06585     23.90569        -0.000000     -0.042674     -0.244541
      2.00932    -14.98874     39.41569        -0.000000     -0.024351     -0.390793
      0.00000    -18.02588     40.38506         0.000000     -0.041824     -0.374035
      2.00932    -16.71946     43.29319         0.000000      0.056189     -0.497013
      2.00932     -5.45301     29.72194        -0.000000     -0.040941     -0.370491
      0.00000     -6.75943     26.81381        -0.000000     -0.010161     -0.368240
      2.00932    -12.37590     45.23194        -0.000000      0.107653     -0.510353
      0.00000     -8.49015     30.69131        -0.000000     -0.040177     -0.361800
      2.00932     -9.79657     27.78319         0.000000     -0.043055     -0.342203
      0.00000    -11.10299     24.87506        -0.000000     -0.139111     -0.325584
      2.00932     -3.72228     25.84444         0.000000     -0.105414     -0.398230
      0.00000    -15.41304     46.20131         0.000000      0.086083     -0.621786
      0.00000    -13.68232     42.32381        -0.000000     -0.079395     -0.245958
      2.00932    -15.80143     41.23643        -0.000000      0.026950      0.240766
      0.00000    -12.76428     40.26705         0.000000      0.099589      0.164478
      2.00932     -9.72714     39.29768         0.000000      0.094669      0.200254
      0.00000    -18.83857     42.20580        -0.000000      0.398603     -0.219237
      2.00932    -14.07070     37.35893         0.000000      0.081482      0.208492
      2.00932     -6.26569     31.54268         0.000000      0.085124      0.208251
      2.00932     -7.99642     35.42018        -0.000000      0.086702      0.206212
      0.00000    -10.18495     22.81830        -0.000000      0.697809     -1.042786
      2.00932     -7.14781     21.84892         0.000000      0.930477     -1.798077
      0.00000     -5.84139     24.75705        -0.000000      0.235047     -0.272302
      2.00932     -2.80425     23.78767         0.000000      0.568952     -0.732848
      0.00000    -11.91568     26.69580        -0.000000      0.108618      0.193787
      2.00932     -8.87853     25.72643         0.000000      0.075874      0.153740
      0.00000     -7.57211     28.63455         0.000000      0.074819      0.210699
      2.00932     -4.53497     27.66518         0.000000      0.096117      0.216378
      0.00000    -13.64640     30.57330         0.000000      0.089693      0.206301
      2.00932    -10.60926     29.60393        -0.000000      0.086572      0.201576
      0.00000     -9.30284     32.51205        -0.000000      0.085087      0.206041
      0.00000    -14.49501     44.14455         0.000000      0.802792     -1.427874
      0.00000    -15.37712     34.45080        -0.000000      0.085809      0.206968
      2.00932    -12.33998     33.48143        -0.000000      0.086287      0.205744
      0.00000    -11.03356     36.38955         0.000000      0.087073      0.203668
      0.00000    -17.10785     38.32830        -0.000000      0.090674      0.202901
      2.00932    -11.45786     43.17518        -0.000000      0.471954     -0.238399
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     13.654423      6.095098


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -477.56373387 eV

  energy  without entropy=     -477.55077641  energy(sigma->0) =     -477.55725514
 


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


    POTLOK:  cpu time      1.1500: real time      1.1565


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


 writing wavefunctions
     LOOP+:  cpu time  24493.7794: real time  24695.3574
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   593051. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     120637. kBytes
   fftplans  :      73215. kBytes
   grid      :     127132. kBytes
   one-center:         55. kBytes
   wavefun   :     242012. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    24569.650
                            User time (sec):    24241.548
                          System time (sec):      328.102
                         Elapsed time (sec):    24772.250
  
                   Maximum memory used (kb):     1212384.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3163969
                          Major page faults:          105
                 Voluntary context switches:         1408
