 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.28  20:32:55
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 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 = 0.1
   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  0.617-  35 1.09  50 1.16
   2  0.333  0.000  0.571-  38 1.09  70 1.16
   3  0.500  0.500  0.617-  39 1.09  49 1.16
   4  0.000  0.000  0.480-  32 1.09  62 1.16
   5  0.500  0.500  0.480-  34 1.09  65 1.16
   6  0.333  0.000  0.434-  33 1.09  58 1.16
   7  0.167  0.500  0.525-  25 1.09  69 1.16
   8  0.167  0.500  0.457-  40 1.09  63 1.16
   9  0.000  0.000  0.411-  41 1.09  56 1.16
  10  0.333  0.000  0.503-  30 1.09  64 1.16
  11  0.667  0.000  0.457-  43 1.09  60 1.16
  12  0.833  0.500  0.434-  44 1.09  61 1.16
  13  0.500  0.500  0.548-  27 1.09  55 1.16
  14  0.667  0.000  0.594-  48 1.09  71 1.16
  15  0.167  0.500  0.388-  36 1.09  57 1.16
  16  0.833  0.500  0.571-  37 1.09  53 1.16
  17  0.667  0.000  0.525-  29 1.09  66 1.16
  18  0.000  0.000  0.548-  26 1.09  68 1.16
  19  0.333  0.000  0.640-  47 1.09  52 1.16
  20  0.667  0.000  0.663-  45 1.09  67 1.16
  21  0.833  0.500  0.503-  28 1.09  54 1.16
  22  0.500  0.500  0.411-  46 1.09  59 1.16
  23  0.167  0.500  0.594-  31 1.09  51 1.16
  24  0.833  0.500  0.640-  42 1.09  72 1.16
  25  0.167  0.500  0.543-   7 1.09
  26  0.000  0.000  0.566-  18 1.09
  27  0.500  0.500  0.566-  13 1.09
  28  0.833  0.500  0.520-  21 1.09
  29  0.667  0.000  0.543-  17 1.09
  30  0.333  0.000  0.520-  10 1.09
  31  0.167  0.500  0.612-  23 1.09
  32  0.000  0.000  0.497-   4 1.09
  33  0.333  0.000  0.452-   6 1.09
  34  0.500  0.500  0.497-   5 1.09
  35  0.000  0.000  0.635-   1 1.09
  36  0.167  0.500  0.406-  15 1.09
  37  0.833  0.500  0.589-  16 1.09
  38  0.333  0.000  0.589-   2 1.09
  39  0.500  0.500  0.635-   3 1.09
  40  0.167  0.500  0.475-   8 1.09
  41  0.000  0.000  0.429-   9 1.09
  42  0.833  0.500  0.657-  24 1.09
  43  0.667  0.000  0.475-  11 1.09
  44  0.833  0.500  0.452-  12 1.09
  45  0.667  0.000  0.680-  20 1.09
  46  0.500  0.500  0.429-  22 1.09
  47  0.333  0.000  0.657-  19 1.09
  48  0.667  0.000  0.612-  14 1.09
  49  0.500  0.500  0.598-   3 1.16
  50  0.000  0.000  0.598-   1 1.16
  51  0.167  0.500  0.575-  23 1.16
  52  0.333  0.000  0.621-  19 1.16
  53  0.833  0.500  0.552-  16 1.16
  54  0.833  0.500  0.484-  21 1.16
  55  0.500  0.500  0.530-  13 1.16
  56  0.000  0.000  0.392-   9 1.16
  57  0.167  0.500  0.370-  15 1.16
  58  0.333  0.000  0.415-   6 1.16
  59  0.500  0.500  0.392-  22 1.16
  60  0.667  0.000  0.438-  11 1.16
  61  0.833  0.500  0.415-  12 1.16
  62  0.000  0.000  0.461-   4 1.16
  63  0.167  0.500  0.438-   8 1.16
  64  0.333  0.000  0.484-  10 1.16
  65  0.500  0.500  0.461-   5 1.16
  66  0.667  0.000  0.507-  17 1.16
  67  0.667  0.000  0.644-  20 1.16
  68  0.000  0.000  0.530-  18 1.16
  69  0.167  0.500  0.507-   7 1.16
  70  0.333  0.000  0.552-   2 1.16
  71  0.667  0.000  0.575-  14 1.16
  72  0.833  0.500  0.621-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    12.7818190493
 B/A-ratio  =     0.3721383091
 C/A-ratio  =     4.5845835349
 COS(beta)  =    -0.0853173772
  
  Lattice vectors:
  
 A1 = (  12.7818190493,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -4.9995400481,   0.0000000000, -58.3856538109)


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 :    3549.7344

  direct lattice vectors                    reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -20.564098051  0.000000000 58.385653811     0.000000000  0.000000000  0.017127495

  length of vectors
    12.781819049  4.756604528 61.901265735     0.082947006  0.210234001  0.017127495

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.616936733
     0.333333333  0.000000000  0.571205594
     0.500000000  0.500000000  0.616936733
     0.000000000  0.000000000  0.479743318
     0.500000000  0.500000000  0.479743318
     0.333333333  0.000000000  0.434012179
     0.166666667  0.500000000  0.525474456
     0.166666667  0.500000000  0.456877748
     0.000000000  0.000000000  0.411146610
     0.333333333  0.000000000  0.502608887
     0.666666667  0.000000000  0.456877748
     0.833333333  0.500000000  0.434012179
     0.500000000  0.500000000  0.548340025
     0.666666667  0.000000000  0.594071164
     0.166666667  0.500000000  0.388281041
     0.833333333  0.500000000  0.571205594
     0.666666667  0.000000000  0.525474456
     0.000000000  0.000000000  0.548340025
     0.333333333  0.000000000  0.639802302
     0.666666667  0.000000000  0.662667871
     0.833333333  0.500000000  0.502608887
     0.500000000  0.500000000  0.411146610
     0.166666667  0.500000000  0.594071164
     0.833333333  0.500000000  0.639802302
     0.166666667  0.500000000  0.543122252
     0.000000000  0.000000000  0.565987821
     0.500000000  0.500000000  0.565987821
     0.833333333  0.500000000  0.520256682
     0.666666667  0.000000000  0.543122252
     0.333333333  0.000000000  0.520256682
     0.166666667  0.500000000  0.611718959
     0.000000000  0.000000000  0.497391113
     0.333333333  0.000000000  0.451659975
     0.500000000  0.500000000  0.497391113
     0.000000000  0.000000000  0.634584529
     0.166666667  0.500000000  0.405928836
     0.833333333  0.500000000  0.588853390
     0.333333333  0.000000000  0.588853390
     0.500000000  0.500000000  0.634584529
     0.166666667  0.500000000  0.474525544
     0.000000000  0.000000000  0.428794406
     0.833333333  0.500000000  0.657450098
     0.666666667  0.000000000  0.474525544
     0.833333333  0.500000000  0.451659975
     0.666666667  0.000000000  0.680315667
     0.500000000  0.500000000  0.428794406
     0.333333333  0.000000000  0.657450098
     0.666666667  0.000000000  0.611718959
     0.500000000  0.500000000  0.598198461
     0.000000000  0.000000000  0.598198461
     0.166666667  0.500000000  0.575332892
     0.333333333  0.000000000  0.621064030
     0.833333333  0.500000000  0.552467323
     0.833333333  0.500000000  0.483870615
     0.500000000  0.500000000  0.529601753
     0.000000000  0.000000000  0.392408338
     0.166666667  0.500000000  0.369542769
     0.333333333  0.000000000  0.415273907
     0.500000000  0.500000000  0.392408338
     0.666666667  0.000000000  0.438139477
     0.833333333  0.500000000  0.415273907
     0.000000000  0.000000000  0.461005046
     0.166666667  0.500000000  0.438139477
     0.333333333  0.000000000  0.483870615
     0.500000000  0.500000000  0.461005046
     0.666666667  0.000000000  0.506736184
     0.666666667  0.000000000  0.643929600
     0.000000000  0.000000000  0.529601753
     0.166666667  0.500000000  0.506736184
     0.333333333  0.000000000  0.552467323
     0.666666667  0.000000000  0.575332892
     0.833333333  0.500000000  0.621064030

  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)
     0.015647225 -0.000000000  0.005511132     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800 -0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017127495     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.016589401  0.042046800  0.017127495

  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
  0.015647  0.000000  0.005511      2.000000
  0.031294  0.000000  0.011022      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.015647  0.042047  0.005511      4.000000
  0.031294  0.042047  0.011022      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.015647  0.084094  0.005511      4.000000
  0.031294  0.084094  0.011022      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=  13407
   dimension x,y,z NGX =   126 NGY =   48 NGZ =  630
   dimension x,y,z NGXF=   252 NGYF=   96 NGZF= 1260
   support grid    NGXF=   252 NGYF=   96 NGZF= 1260
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.78, 16.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.78, 33.55, 33.84 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.  31.27 11.64151.42*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=  -0.373E-26a.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  =   0.10  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.               =      49.30       332.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.666930  1.260314  6.051804  0.444795
  Thomas-Fermi vector in A             =   1.741381
 
 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  =   0.10


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


  energy-cutoff  :      900.00
  volume of cell :     3549.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -20.564098051  0.000000000 58.385653811     0.000000000  0.000000000  0.017127495

  length of vectors
    12.781819049  4.756604528 61.901265735     0.082947006  0.210234001  0.017127495


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3062.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -17.742839205  0.000000000 50.375526556     0.000000000  0.000000000  0.019850909

  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
   0.01564723  0.00000000  0.00551113       0.080
   0.03129445  0.00000000  0.01102226       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.01564723  0.04204680  0.00551113       0.160
   0.03129445  0.04204680  0.01102226       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.01564723  0.08409360  0.00551113       0.160
   0.03129445  0.08409360  0.01102226       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  0.61693673
   0.33333333  0.00000000  0.57120559
   0.50000000  0.50000000  0.61693673
   0.00000000  0.00000000  0.47974332
   0.50000000  0.50000000  0.47974332
   0.33333333  0.00000000  0.43401218
   0.16666667  0.50000000  0.52547446
   0.16666667  0.50000000  0.45687775
   0.00000000  0.00000000  0.41114661
   0.33333333  0.00000000  0.50260889
   0.66666667  0.00000000  0.45687775
   0.83333333  0.50000000  0.43401218
   0.50000000  0.50000000  0.54834003
   0.66666667  0.00000000  0.59407116
   0.16666667  0.50000000  0.38828104
   0.83333333  0.50000000  0.57120559
   0.66666667  0.00000000  0.52547446
   0.00000000  0.00000000  0.54834003
   0.33333333  0.00000000  0.63980230
   0.66666667  0.00000000  0.66266787
   0.83333333  0.50000000  0.50260889
   0.50000000  0.50000000  0.41114661
   0.16666667  0.50000000  0.59407116
   0.83333333  0.50000000  0.63980230
   0.16666667  0.50000000  0.54312225
   0.00000000  0.00000000  0.56598782
   0.50000000  0.50000000  0.56598782
   0.83333333  0.50000000  0.52025668
   0.66666667  0.00000000  0.54312225
   0.33333333  0.00000000  0.52025668
   0.16666667  0.50000000  0.61171896
   0.00000000  0.00000000  0.49739111
   0.33333333  0.00000000  0.45165997
   0.50000000  0.50000000  0.49739111
   0.00000000  0.00000000  0.63458453
   0.16666667  0.50000000  0.40592884
   0.83333333  0.50000000  0.58885339
   0.33333333  0.00000000  0.58885339
   0.50000000  0.50000000  0.63458453
   0.16666667  0.50000000  0.47452554
   0.00000000  0.00000000  0.42879441
   0.83333333  0.50000000  0.65745010
   0.66666667  0.00000000  0.47452554
   0.83333333  0.50000000  0.45165997
   0.66666667  0.00000000  0.68031567
   0.50000000  0.50000000  0.42879441
   0.33333333  0.00000000  0.65745010
   0.66666667  0.00000000  0.61171896
   0.50000000  0.50000000  0.59819846
   0.00000000  0.00000000  0.59819846
   0.16666667  0.50000000  0.57533289
   0.33333333  0.00000000  0.62106403
   0.83333333  0.50000000  0.55246732
   0.83333333  0.50000000  0.48387061
   0.50000000  0.50000000  0.52960175
   0.00000000  0.00000000  0.39240834
   0.16666667  0.50000000  0.36954277
   0.33333333  0.00000000  0.41527391
   0.50000000  0.50000000  0.39240834
   0.66666667  0.00000000  0.43813948
   0.83333333  0.50000000  0.41527391
   0.00000000  0.00000000  0.46100505
   0.16666667  0.50000000  0.43813948
   0.33333333  0.00000000  0.48387061
   0.50000000  0.50000000  0.46100505
   0.66666667  0.00000000  0.50673618
   0.66666667  0.00000000  0.64392960
   0.00000000  0.00000000  0.52960175
   0.16666667  0.50000000  0.50673618
   0.33333333  0.00000000  0.55246732
   0.66666667  0.00000000  0.57533289
   0.83333333  0.50000000  0.62106403
 
 position of ions in cartesian coordinates  (Angst):
 -12.68674747  0.00000000 36.02025451
  -7.48572150  0.00000000 33.35021209
  -6.29583794  2.37830226 36.02025451
  -9.86548862  0.00000000 28.01012725
  -3.47457910  2.37830226 28.01012725
  -4.66446266  0.00000000 25.34008484
  -8.67560506  2.37830226 30.68016967
  -7.26497564  2.37830226 26.67510605
  -8.45485920  0.00000000 24.00506363
  -6.07509208  0.00000000 29.34514846
  -0.87406611  0.00000000 26.67510605
   1.72644687  2.37830226 25.34008484
  -4.88520852  2.37830226 32.01519088
  -3.69532496  0.00000000 34.68523330
  -5.85434622  2.37830226 22.67004242
  -1.09481198  2.37830226 33.35021209
  -2.28469554  0.00000000 30.68016967
 -11.27611804  0.00000000 32.01519088
  -8.89635092  0.00000000 37.35527572
  -5.10595438  0.00000000 38.69029693
   0.31581745  2.37830226 29.34514846
  -2.06394967  2.37830226 24.00506363
 -10.08623448  2.37830226 34.68523330
  -2.50544140  2.37830226 37.35527572
  -9.03851606  2.37830226 31.71054777
 -11.63902905  0.00000000 33.04556897
  -5.24811952  2.37830226 33.04556897
  -0.04709356  2.37830226 30.37552656
  -2.64760654  0.00000000 31.71054777
  -6.43800308  0.00000000 30.37552656
 -10.44914549  2.37830226 35.71561139
 -10.22839962  0.00000000 29.04050535
  -5.02737366  0.00000000 26.37046293
  -3.83749010  2.37830226 29.04050535
 -13.04965847  0.00000000 37.05063260
  -6.21725722  2.37830226 23.70042051
  -1.45772298  2.37830226 34.38059018
  -7.84863250  0.00000000 34.38059018
  -6.65874894  2.37830226 37.05063260
  -7.62788664  2.37830226 27.70548414
  -8.81777020  0.00000000 25.03544172
  -2.86835240  2.37830226 38.38565381
  -1.23697712  0.00000000 27.70548414
   1.36353587  2.37830226 26.37046293
  -5.46886538  0.00000000 39.72067502
  -2.42686068  2.37830226 25.03544172
  -9.25926193  0.00000000 38.38565381
  -4.05823596  0.00000000 35.71561139
  -5.91050228  2.37830226 34.92620826
 -12.30141181  0.00000000 34.92620826
  -9.70089883  2.37830226 33.59118705
  -8.51101527  0.00000000 36.26122947
  -0.70947632  2.37830226 32.25616584
   0.70115310  2.37830226 28.25110222
  -4.49987286  2.37830226 30.92114463
  -8.06952354  0.00000000 22.91101738
  -5.46901056  2.37830226 21.57599617
  -4.27912700  0.00000000 24.24603859
  -1.67861402  2.37830226 22.91101738
  -0.48873046  0.00000000 25.58105980
   2.11178253  2.37830226 24.24603859
  -9.48015296  0.00000000 26.91608101
  -6.87963998  2.37830226 25.58105980
  -5.68975642  0.00000000 28.25110222
  -3.08924344  2.37830226 26.91608101
  -1.89935988  0.00000000 29.58612342
  -4.72061872  0.00000000 37.59625068
 -10.89078239  0.00000000 30.92114463
  -8.29026940  2.37830226 29.58612342
  -7.10038584  0.00000000 32.25616584
  -3.30998930  0.00000000 33.59118705
  -2.12010574  2.37830226 36.26122947
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  217751
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  217720
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  217838
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  217773
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  217687
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  217634
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  217450
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  217475
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  217533

 maximum and minimum number of plane-waves per node :     27326    27159

 maximum number of plane-waves:    217838
 maximum index in each direction: 
   IXMAX=   31   IYMAX=   11   IZMAX=  151
   IXMIN=  -31   IYMIN=  -12   IZMIN= -151


 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   393395. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      78393. kBytes
   fftplans  :      46449. kBytes
   grid      :      81371. kBytes
   one-center:         27. kBytes
   wavefun   :     157155. kBytes
 
     INWAV:  cpu time     13.4752: real time     13.6070
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 63   NGY = 23   NGZ =303
  (NGX  =252   NGY  = 96   NGZ  =***)
  gives a total of 439047 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           651 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.116
 Maximum number of real-space cells 3x 8x 1
 Maximum number of reciprocal cells 2x 1x10

    FEWALD:  cpu time      0.0044: real time      0.0045


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




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


    POTLOK:  cpu time      0.3041: real time      0.3065
    SETDIJ:  cpu time      0.0056: real time      0.0062
     EDDAV:  cpu time     20.5584: real time     20.7463
       DOS:  cpu time      0.0022: real time      0.0029
    CHARGE:  cpu time      0.9483: real time      0.9564
    MIXING:  cpu time      0.0171: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time     21.8358: real time     22.0360

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.8447516E+03  (-0.5744460E+03)
 number of electron     239.9999999 magnetization 
 augmentation part        2.8656391 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000856      0.000000      0.002430 electrons x Angstroem
 Tr[quadrupol]     -4084.982979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.034872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11592E+02    rms(broyden)= 0.11592E+02
  rms(prec ) = 0.12882E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.20911471
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219563.33704496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       811.37388426
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.09927918
  eigenvalues    EBANDS =     -2323.54233710
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       844.75158720 eV

  energy without entropy =      844.85086638  energy(sigma->0) =      844.80122679


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




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


    POTLOK:  cpu time      0.3246: real time      0.3271
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     25.6043: real time     25.8553
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9467: real time      0.9544
    MIXING:  cpu time      0.0191: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time     26.9031: real time     27.1644

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) :-0.9434569E+03  (-0.1559613E+04)
 number of electron     239.9999998 magnetization 
 augmentation part        4.8107122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.722025      0.000000     -2.049976 electrons x Angstroem
 Tr[quadrupol]     -3928.302371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133683 eV
 added-field ion interaction         29.413434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43479E+01    rms(broyden)= 0.43478E+01
  rms(prec ) = 0.46174E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8577
  0.8577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       101.52373721
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -217871.62300202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       768.53904929
  PAW double counting   =     15201.20195075   -15241.07938951
  entropy T*S    EENTRO =        -0.06260136
  eigenvalues    EBANDS =     -4947.81477230
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.70535404 eV

  energy without entropy =      -98.64275268  energy(sigma->0) =      -98.67405336


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




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


    POTLOK:  cpu time      0.3553: real time      0.3720
    SETDIJ:  cpu time      0.0058: real time      0.0062
     EDDAV:  cpu time     22.0192: real time     22.2202
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.9425: real time      0.9569
    MIXING:  cpu time      0.0187: real time      0.0188
    --------------------------------------------
      LOOP:  cpu time     23.3432: real time     23.5758

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.4980550E+03  (-0.6052487E+03)
 number of electron     239.9999998 magnetization 
 augmentation part        8.6500582 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.819185      0.000000     -2.325831 electrons x Angstroem
 Tr[quadrupol]     -3914.185324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172082 eV
 added-field ion interaction         33.371465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64123E+01    rms(broyden)= 0.64123E+01
  rms(prec ) = 0.65002E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397  0.6397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       105.44336931
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -217821.57363253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       773.15966845
  PAW double counting   =     17673.91005345   -17715.42627293
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -5502.88322790
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -596.76036826 eV

  energy without entropy =     -596.76036825  energy(sigma->0) =     -596.76036826


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




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


    POTLOK:  cpu time      0.3201: real time      0.3224
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     19.6716: real time     19.8466
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.9266: real time      0.9344
    MIXING:  cpu time      0.0197: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time     20.9456: real time     21.1309

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.1648824E+02  (-0.5747383E+02)
 number of electron     239.9999999 magnetization 
 augmentation part        8.7814890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.850687      0.000000     -2.415273 electrons x Angstroem
 Tr[quadrupol]     -3917.025278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185572 eV
 added-field ion interaction         34.654790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51337E+01    rms(broyden)= 0.51336E+01
  rms(prec ) = 0.52051E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  0.7142  0.6691  0.6691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       106.71320469
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -218090.07739334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.53185147
  PAW double counting   =     17667.12468671   -17711.19258558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5232.98156737
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -580.27212952 eV

  energy without entropy =     -580.27212952  energy(sigma->0) =     -580.27212952


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




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


    POTLOK:  cpu time      0.3231: real time      0.3255
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     22.0721: real time     22.3013
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9235: real time      0.9322
    MIXING:  cpu time      0.0199: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time     23.3457: real time     23.5861

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.4062077E+02  (-0.5654003E+01)
 number of electron     239.9999999 magnetization 
 augmentation part        8.3429901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.871771      0.000000     -2.475134 electrons x Angstroem
 Tr[quadrupol]     -3920.555755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194885 eV
 added-field ion interaction         35.513693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38921E+01    rms(broyden)= 0.38921E+01
  rms(prec ) = 0.39507E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9285
  1.1391  1.1391  0.7178  0.7178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       107.56279509
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -218358.73543287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       805.05820451
  PAW double counting   =     18182.83761156   -18228.94457507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4938.03963409
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -539.65135697 eV

  energy without entropy =     -539.65135697  energy(sigma->0) =     -539.65135697


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




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


    POTLOK:  cpu time      0.3272: real time      0.3292
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     21.0631: real time     21.2496
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9140: real time      0.9215
    MIXING:  cpu time      0.0193: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time     22.3305: real time     22.5266

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.4841454E+02  (-0.1171478E+02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.3405380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.926650      0.000000     -2.630947 electrons x Angstroem
 Tr[quadrupol]     -3929.470105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.220193 eV
 added-field ion interaction         37.749314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16655E+01    rms(broyden)= 0.16655E+01
  rms(prec ) = 0.17099E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0281
  1.2719  1.2719  0.9228  0.9228  0.7510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.77310804
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -218934.86792245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       837.94844298
  PAW double counting   =     19332.17660917   -19382.14718542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4344.72953866
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -491.23681243 eV

  energy without entropy =     -491.23681243  energy(sigma->0) =     -491.23681243


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




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


    POTLOK:  cpu time      0.3294: real time      0.3322
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     21.3963: real time     21.5938
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9123: real time      0.9201
    MIXING:  cpu time      0.0188: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time     22.6625: real time     22.8708

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.9643158E+01  (-0.4448601E+01)
 number of electron     239.9999999 magnetization 
 augmentation part        6.8015601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988685      0.000000     -2.807077 electrons x Angstroem
 Tr[quadrupol]     -3935.574944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250662 eV
 added-field ion interaction         40.276471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11700E+01    rms(broyden)= 0.11700E+01
  rms(prec ) = 0.12054E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0692
  1.3599  1.3599  1.0894  1.0894  0.7584  0.7584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       112.26979545
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219228.78680916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.24169691
  PAW double counting   =     20767.78458629   -20818.94482555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4058.76777215
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -481.59365431 eV

  energy without entropy =     -481.59365431  energy(sigma->0) =     -481.59365431


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




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


    POTLOK:  cpu time      0.3266: real time      0.3291
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     21.7132: real time     21.9031
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.9210: real time      0.9287
    MIXING:  cpu time      0.0189: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time     22.9902: real time     23.1906

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) : 0.3909135E+01  (-0.1779966E+01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0964493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025280      0.000000     -2.910977 electrons x Angstroem
 Tr[quadrupol]     -3936.390853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269561 eV
 added-field ion interaction         41.767244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50355E+00    rms(broyden)= 0.50355E+00
  rms(prec ) = 0.56722E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1027
  1.5282  1.5282  1.1024  1.1024  0.8733  0.8733  0.7113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.74166950
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219141.96790251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       848.12978676
  PAW double counting   =     21219.90559320   -21269.89196640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4138.21137332
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.68451887 eV

  energy without entropy =     -477.68451887  energy(sigma->0) =     -477.68451887


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




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


    POTLOK:  cpu time      0.3277: real time      0.3298
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     21.8195: real time     22.0162
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9039: real time      0.9119
    MIXING:  cpu time      0.0189: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time     23.0762: real time     23.2832

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) : 0.1730281E+01  (-0.3064367E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1393292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.073774      0.000000     -3.048664 electrons x Angstroem
 Tr[quadrupol]     -3938.981138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.295664 eV
 added-field ion interaction         43.742800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39036E+00    rms(broyden)= 0.39036E+00
  rms(prec ) = 0.46126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1145
  1.6599  1.6599  1.1630  1.1630  0.9057  0.9057  0.7296  0.7296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.69112301
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219181.53531403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       849.39895863
  PAW double counting   =     21501.84787815   -21551.66305128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4100.30350638
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.95423799 eV

  energy without entropy =     -475.95423799  energy(sigma->0) =     -475.95423799


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




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


    POTLOK:  cpu time      0.3286: real time      0.3308
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     21.3762: real time     21.5734
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9229: real time      0.9329
    MIXING:  cpu time      0.0239: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     22.6578: real time     22.8677

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) : 0.1362508E+01  (-0.1281451E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0393412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.117577      0.000000     -3.173030 electrons x Angstroem
 Tr[quadrupol]     -3941.704051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.320279 eV
 added-field ion interaction         45.527224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22086E+00    rms(broyden)= 0.22086E+00
  rms(prec ) = 0.31444E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1703
  1.9591  1.9591  1.2051  1.2051  0.9415  0.9415  0.7869  0.7869  0.7479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.45093192
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219246.34244484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.21354977
  PAW double counting   =     21597.34336522   -21647.29562487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4038.57118116
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.59173006 eV

  energy without entropy =     -474.59173006  energy(sigma->0) =     -474.59173006


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




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


    POTLOK:  cpu time      0.3263: real time      0.3296
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     21.5488: real time     21.7581
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.9289: real time      0.9381
    MIXING:  cpu time      0.0203: real time      0.0205
    --------------------------------------------
      LOOP:  cpu time     22.8311: real time     23.0532

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) : 0.1212980E+01  (-0.4117384E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0170168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.176232      0.000000     -3.339563 electrons x Angstroem
 Tr[quadrupol]     -3945.016834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.354780 eV
 added-field ion interaction         47.916675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60115E+00    rms(broyden)= 0.60114E+00
  rms(prec ) = 0.62413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0582
  1.9688  1.9688  1.2039  1.2039  0.9425  0.9425  0.7833  0.7833  0.7389  0.0465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.80588142
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219286.15972931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.98148926
  PAW double counting   =     21604.51343083   -21654.31963309
  entropy T*S    EENTRO =        -0.11435227
  eigenvalues    EBANDS =     -4000.69551052
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.37874978 eV

  energy without entropy =     -473.26439751  energy(sigma->0) =     -473.32157365


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




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


    POTLOK:  cpu time      0.3281: real time      0.3303
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     20.3171: real time     20.5172
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9292: real time      0.9370
    MIXING:  cpu time      0.0198: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time     21.6002: real time     21.8104

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.4231204E-01  (-0.3771234E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0241681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.172534      0.000000     -3.329061 electrons x Angstroem
 Tr[quadrupol]     -3945.152345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.352552 eV
 added-field ion interaction         47.765992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16671E+00    rms(broyden)= 0.16670E+00
  rms(prec ) = 0.26682E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0868
  2.1737  2.1737  1.2250  1.2250  0.9691  0.9691  0.8614  0.8614  0.7440  0.6167
  0.1356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.65742643
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219284.03946695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.70274817
  PAW double counting   =     21591.08712703   -21640.87079335
  entropy T*S    EENTRO =        -0.00103691
  eigenvalues    EBANDS =     -4002.48211608
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.33643774 eV

  energy without entropy =     -473.33540083  energy(sigma->0) =     -473.33591929


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




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


    POTLOK:  cpu time      0.3264: real time      0.3297
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     21.2257: real time     21.4419
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9350: real time      0.9434
    MIXING:  cpu time      0.0209: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time     22.5143: real time     22.7426

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.7075465E+00  (-0.2470122E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9899813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.221581      0.000000     -3.468316 electrons x Angstroem
 Tr[quadrupol]     -3948.468947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.382664 eV
 added-field ion interaction         49.764043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63007E+00    rms(broyden)= 0.63006E+00
  rms(prec ) = 0.68288E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0005
  2.1767  2.1767  1.2259  1.2259  0.9700  0.9700  0.8636  0.8636  0.7429  0.6166
  0.1415  0.0325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.62536591
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219315.23322717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.85788675
  PAW double counting   =     21601.33122569   -21650.98672816
  entropy T*S    EENTRO =        -0.15444241
  eigenvalues    EBANDS =     -3972.67864572
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -472.62889120 eV

  energy without entropy =     -472.47444879  energy(sigma->0) =     -472.55166999


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




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


    POTLOK:  cpu time      0.3249: real time      0.3284
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     19.9462: real time     20.1406
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.9337: real time      0.9432
    MIXING:  cpu time      0.0204: real time      0.0205
    --------------------------------------------
      LOOP:  cpu time     21.2321: real time     21.4397

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1979170E+00  (-0.1235311E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0401723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.217245      0.000000     -3.456005 electrons x Angstroem
 Tr[quadrupol]     -3948.644983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.379952 eV
 added-field ion interaction         49.587406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14794E+00    rms(broyden)= 0.14794E+00
  rms(prec ) = 0.22348E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0518
  2.3614  2.3614  1.2404  1.2404  1.1084  1.1084  0.8882  0.8882  0.8382  0.6933
  0.6933  0.1601  0.0922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.45144136
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219315.83347446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.77821783
  PAW double counting   =     21597.27127399   -21646.91798955
  entropy T*S    EENTRO =        -0.05031652
  eigenvalues    EBANDS =     -3971.73980071
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -472.43097416 eV

  energy without entropy =     -472.38065764  energy(sigma->0) =     -472.40581590


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




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


    POTLOK:  cpu time      0.3286: real time      0.3308
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     21.5166: real time     21.7316
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9535: real time      0.9616
    MIXING:  cpu time      0.0209: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     22.8255: real time     23.0510

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.4310165E+00  (-0.1285032E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9717554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.261268      0.000000     -3.580996 electrons x Angstroem
 Tr[quadrupol]     -3953.516909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.407932 eV
 added-field ion interaction         51.380797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18826E+01    rms(broyden)= 0.18826E+01
  rms(prec ) = 0.20670E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9772
  2.3645  2.3645  1.2405  1.2405  1.1075  1.1075  0.8875  0.8875  0.8366  0.6948
  0.6948  0.1601  0.0922  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.21685243
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219368.01182522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.33400048
  PAW double counting   =     21561.55306959   -21611.21433935
  entropy T*S    EENTRO =        -0.20497718
  eigenvalues    EBANDS =     -3922.14444531
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -472.86199065 eV

  energy without entropy =     -472.65701347  energy(sigma->0) =     -472.75950206


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




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


    POTLOK:  cpu time      0.3271: real time      0.3295
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     20.4055: real time     20.6082
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9357: real time      0.9450
    MIXING:  cpu time      0.0214: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     21.6967: real time     21.9112

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.8196863E+00  (-0.1165053E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9992328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254917      0.000000     -3.562963 electrons x Angstroem
 Tr[quadrupol]     -3953.205996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.403834 eV
 added-field ion interaction         51.122061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67430E+00    rms(broyden)= 0.67430E+00
  rms(prec ) = 0.72152E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9166
  2.3652  2.3652  1.2403  1.2403  1.1087  1.1087  0.8867  0.8867  0.8437  0.6931
  0.6931  0.1606  0.0925  0.0320  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.96221466
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219363.02070767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.16019092
  PAW double counting   =     21556.59053300   -21606.24328503
  entropy T*S    EENTRO =        -0.19819429
  eigenvalues    EBANDS =     -3925.90272985
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -472.04230436 eV

  energy without entropy =     -471.84411007  energy(sigma->0) =     -471.94320722


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




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


    POTLOK:  cpu time      0.3278: real time      0.3301
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     22.7238: real time     22.9492
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.9450: real time      0.9541
    MIXING:  cpu time      0.0220: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     24.0254: real time     24.2625

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.7104223E-01  (-0.2529283E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0034862 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.255766      0.000000     -3.565374 electrons x Angstroem
 Tr[quadrupol]     -3953.521840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.404381 eV
 added-field ion interaction         51.156659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59728E+00    rms(broyden)= 0.59728E+00
  rms(prec ) = 0.63556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9042
  2.4200  2.4200  1.2406  1.2406  1.1296  1.1296  0.8727  0.8727  0.8858  0.6743
  0.6743  0.3130  0.3130  0.1585  0.0911  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.99626582
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219365.84337467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.16228850
  PAW double counting   =     21556.55620297   -21606.20796786
  entropy T*S    EENTRO =        -0.20165672
  eigenvalues    EBANDS =     -3923.04269407
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.97126213 eV

  energy without entropy =     -471.76960541  energy(sigma->0) =     -471.87043377


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




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


    POTLOK:  cpu time      0.3271: real time      0.3294
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     24.1960: real time     24.4463
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9461: real time      0.9537
    MIXING:  cpu time      0.0220: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     25.4986: real time     25.7590

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) : 0.8622036E-01  (-0.2432057E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9901185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.260681      0.000000     -3.579329 electrons x Angstroem
 Tr[quadrupol]     -3955.372868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.407552 eV
 added-field ion interaction         51.356887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56702E+00    rms(broyden)= 0.56702E+00
  rms(prec ) = 0.61314E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8910
  2.5148  2.5148  1.2360  1.2360  1.1490  1.1490  0.9836  0.8478  0.8478  0.6513
  0.6513  0.5510  0.4199  0.1590  0.0906  0.1133  0.0324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.19332181
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219380.20209185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.98694336
  PAW double counting   =     21545.11703442   -21594.75274863
  entropy T*S    EENTRO =        -0.22898898
  eigenvalues    EBANDS =     -3908.60818581
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.88504177 eV

  energy without entropy =     -471.65605279  energy(sigma->0) =     -471.77054728


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




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


    POTLOK:  cpu time      0.3288: real time      0.3309
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     20.7904: real time     20.9730
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9435: real time      0.9514
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     22.0926: real time     22.2854

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.1575358E+00  (-0.4751643E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0194553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.258971      0.000000     -3.574474 electrons x Angstroem
 Tr[quadrupol]     -3956.661988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.406447 eV
 added-field ion interaction         51.287225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18448E+00    rms(broyden)= 0.18448E+00
  rms(prec ) = 0.20793E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8734
  2.5547  2.5547  1.2387  1.2387  1.1437  1.1437  0.9628  0.8466  0.8466  0.6439
  0.6439  0.6238  0.6238  0.2250  0.1537  0.1537  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.12476417
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219389.32826067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.81409571
  PAW double counting   =     21543.41487574   -21593.03169149
  entropy T*S    EENTRO =        -0.14191124
  eigenvalues    EBANDS =     -3899.18905211
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.72750598 eV

  energy without entropy =     -471.58559475  energy(sigma->0) =     -471.65655037


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




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


    POTLOK:  cpu time      0.3294: real time      0.3317
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     21.4646: real time     21.6822
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9420: real time      0.9498
    MIXING:  cpu time      0.0225: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     22.7646: real time     22.9925

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.1674519E-02  (-0.1965763E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0334204 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254269      0.000000     -3.561125 electrons x Angstroem
 Tr[quadrupol]     -3956.966783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.403417 eV
 added-field ion interaction         51.095693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19992E+00    rms(broyden)= 0.19992E+00
  rms(prec ) = 0.24754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9343
  2.9405  2.9405  1.2262  1.2262  1.5186  1.1025  1.1025  0.8677  0.8677  0.8908
  0.8908  0.6667  0.4153  0.4153  0.2637  0.1571  0.1368  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.93626317
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219391.18067615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.74524108
  PAW double counting   =     21542.47481744   -21592.09156732
  entropy T*S    EENTRO =        -0.07261130
  eigenvalues    EBANDS =     -3897.14697229
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.72583147 eV

  energy without entropy =     -471.65322016  energy(sigma->0) =     -471.68952581


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




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


    POTLOK:  cpu time      0.3294: real time      0.3317
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     21.7275: real time     21.9225
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9478: real time      0.9559
    MIXING:  cpu time      0.0225: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     23.0334: real time     23.2390

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) : 0.1297391E+00  (-0.1591892E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0245334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.257563      0.000000     -3.570477 electrons x Angstroem
 Tr[quadrupol]     -3960.128308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.405539 eV
 added-field ion interaction         51.229879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18979E+00    rms(broyden)= 0.18979E+00
  rms(prec ) = 0.22796E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9601
  3.0361  3.0361  1.2310  1.2310  1.2310  1.2310  1.3103  1.3103  0.8887  0.8887
  0.9322  0.6810  0.6052  0.6052  0.3079  0.2578  0.1567  0.1380  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.06832731
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219421.19682582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.85928344
  PAW double counting   =     21546.01192443   -21595.63650712
  entropy T*S    EENTRO =        -0.09581253
  eigenvalues    EBANDS =     -3867.21615597
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.59609236 eV

  energy without entropy =     -471.50027983  energy(sigma->0) =     -471.54818609


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




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


    POTLOK:  cpu time      0.3303: real time      0.3325
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     21.4989: real time     21.6892
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9417: real time      0.9502
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     22.7983: real time     22.9995

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.8474878E-01  (-0.4424737E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0244673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.253368      0.000000     -3.558567 electrons x Angstroem
 Tr[quadrupol]     -3962.600923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.402838 eV
 added-field ion interaction         51.058988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19218E+00    rms(broyden)= 0.19218E+00
  rms(prec ) = 0.23543E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0011
  3.3384  3.3384  1.7366  1.7366  1.2263  1.2263  1.1259  1.1259  0.8857  0.8857
  0.8651  0.6904  0.6904  0.5781  0.5781  0.3142  0.2625  0.1568  0.1379  0.0909
  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.90013680
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219443.89136406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.89448063
  PAW double counting   =     21546.46679239   -21596.09898669
  entropy T*S    EENTRO =        -0.07952586
  eigenvalues    EBANDS =     -3844.31255070
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.51134358 eV

  energy without entropy =     -471.43181772  energy(sigma->0) =     -471.47158065


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




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


    POTLOK:  cpu time      0.3308: real time      0.3332
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     21.6942: real time     21.8822
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9448: real time      0.9527
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     22.9968: real time     23.1954

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.7567352E-01  (-0.2780749E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0280306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.246299      0.000000     -3.538496 electrons x Angstroem
 Tr[quadrupol]     -3965.563132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.398306 eV
 added-field ion interaction         50.771002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20139E+00    rms(broyden)= 0.20139E+00
  rms(prec ) = 0.24875E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0446
  3.5818  3.5818  1.9885  1.9885  1.2261  1.2261  1.0243  1.0243  0.8527  0.8527
  0.9462  0.9294  0.9294  0.7134  0.5617  0.5617  0.3100  0.2642  0.1568  0.1379
  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.61668276
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219469.36976116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.83400102
  PAW double counting   =     21545.42644989   -21595.05426708
  entropy T*S    EENTRO =        -0.06291452
  eigenvalues    EBANDS =     -3818.43553488
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.43567007 eV

  energy without entropy =     -471.37275555  energy(sigma->0) =     -471.40421281


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




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


    POTLOK:  cpu time      0.3309: real time      0.3332
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     20.8078: real time     20.9894
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.9354: real time      0.9440
    MIXING:  cpu time      0.0231: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     22.1028: real time     22.2955

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.9778641E-01  (-0.2550653E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0274708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.236275      0.000000     -3.510036 electrons x Angstroem
 Tr[quadrupol]     -3969.455841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.391925 eV
 added-field ion interaction         50.362657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18870E+00    rms(broyden)= 0.18870E+00
  rms(prec ) = 0.23019E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0951
  3.8984  3.8984  2.1420  2.1420  1.2275  1.2275  1.1420  1.1420  1.1407  1.1407
  0.8831  0.8831  0.7562  0.7562  0.6351  0.6351  0.5438  0.3121  0.2635  0.1568
  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.21471891
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219503.51571636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.82238119
  PAW double counting   =     21550.02088340   -21599.64409290
  entropy T*S    EENTRO =        -0.07439928
  eigenvalues    EBANDS =     -3783.77133252
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.33788365 eV

  energy without entropy =     -471.26348438  energy(sigma->0) =     -471.30068401


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




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


    POTLOK:  cpu time      0.3305: real time      0.3328
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     21.4881: real time     21.6836
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.9339: real time      0.9418
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     22.7811: real time     22.9870

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.1031045E+00  (-0.4658784E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0226595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.217969      0.000000     -3.458063 electrons x Angstroem
 Tr[quadrupol]     -3974.646076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.380405 eV
 added-field ion interaction         49.616932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16685E+00    rms(broyden)= 0.16685E+00
  rms(prec ) = 0.19592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1192
  4.1201  4.1201  2.2830  2.2830  1.2265  1.2265  1.2220  1.2220  1.0640  1.0640
  0.8892  0.8892  0.9395  0.7392  0.7392  0.7415  0.5495  0.5495  0.3111  0.2638
  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.48051486
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219548.80762174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.82662002
  PAW double counting   =     21552.14223689   -21601.76591857
  entropy T*S    EENTRO =        -0.09572709
  eigenvalues    EBANDS =     -3737.62455741
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.23477913 eV

  energy without entropy =     -471.13905203  energy(sigma->0) =     -471.18691558


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




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


    POTLOK:  cpu time      0.3298: real time      0.3322
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     20.3510: real time     20.5343
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.9422: real time      0.9502
    MIXING:  cpu time      0.0233: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time     21.6513: real time     21.8451

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.6866542E-01  (-0.3360997E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0147310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.200840      0.000000     -3.409429 electrons x Angstroem
 Tr[quadrupol]     -3979.354347

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.369780 eV
 added-field ion interaction         48.919125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16950E+00    rms(broyden)= 0.16950E+00
  rms(prec ) = 0.18790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1459
  4.3975  4.3975  2.4193  2.4193  1.2255  1.2255  1.4185  1.4185  1.0061  1.0061
  0.8499  0.8499  0.9259  0.8494  0.8494  0.7336  0.5693  0.5693  0.5246  0.3114
  0.2637  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       120.79333211
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219590.08314756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.87040668
  PAW double counting   =     21551.72396093   -21601.35122349
  entropy T*S    EENTRO =        -0.11212497
  eigenvalues    EBANDS =     -3695.61699131
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.16611371 eV

  energy without entropy =     -471.05398874  energy(sigma->0) =     -471.11005122


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




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


    POTLOK:  cpu time      0.3311: real time      0.3332
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     20.9797: real time     21.1641
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9413: real time      0.9494
    MIXING:  cpu time      0.0237: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time     22.2813: real time     22.4763

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.7257596E-01  (-0.4558802E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0142807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.171556      0.000000     -3.326286 electrons x Angstroem
 Tr[quadrupol]     -3986.059962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.351965 eV
 added-field ion interaction         47.726173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17130E+00    rms(broyden)= 0.17130E+00
  rms(prec ) = 0.18940E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1987
  4.8929  4.8929  2.2371  2.2371  1.6544  1.6544  1.2264  1.2264  1.1538  1.1538
  1.0507  1.0507  0.8692  0.8692  0.6963  0.6963  0.7525  0.7525  0.5538  0.5538
  0.3113  0.2637  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.61819510
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219647.60050539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       852.89806945
  PAW double counting   =     21549.95738210   -21599.58592405
  entropy T*S    EENTRO =        -0.11006530
  eigenvalues    EBANDS =     -3636.88036356
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.09353775 eV

  energy without entropy =     -470.98347245  energy(sigma->0) =     -471.03850510


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




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


    POTLOK:  cpu time      0.3283: real time      0.3306
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     20.7453: real time     20.9374
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9511: real time      0.9607
    MIXING:  cpu time      0.0247: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time     22.0544: real time     22.2588

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.5800819E-01  (-0.1975265E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0110410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.152438      0.000000     -3.272005 electrons x Angstroem
 Tr[quadrupol]     -3991.285547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.340571 eV
 added-field ion interaction         46.947337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16931E+00    rms(broyden)= 0.16931E+00
  rms(prec ) = 0.18616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2373
  5.3695  5.3695  2.2882  2.2882  1.8240  1.8240  1.2269  1.2269  1.2603  1.2603
  1.0253  1.0253  0.8683  0.8683  0.7545  0.7545  0.7546  0.7546  0.5636  0.5636
  0.5447  0.3113  0.2637  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.85075279
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219693.61099905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.00927528
  PAW double counting   =     21554.14034308   -21603.77559387
  entropy T*S    EENTRO =        -0.11254882
  eigenvalues    EBANDS =     -3590.14643289
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -471.03552957 eV

  energy without entropy =     -470.92298075  energy(sigma->0) =     -470.97925516


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




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


    POTLOK:  cpu time      0.3257: real time      0.3281
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     20.1914: real time     20.3698
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9441: real time      0.9517
    MIXING:  cpu time      0.0249: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time     21.4914: real time     21.6803

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.6431271E-01  (-0.1606060E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0094040 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.129384      0.000000     -3.206551 electrons x Angstroem
 Tr[quadrupol]     -3997.285470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.327082 eV
 added-field ion interaction         46.008197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16127E+00    rms(broyden)= 0.16127E+00
  rms(prec ) = 0.17983E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3079
  5.9393  5.9393  2.2928  2.2928  2.3390  2.3390  1.2269  1.2269  1.2960  1.2960
  1.0385  1.0385  0.8790  0.8790  0.8448  0.8448  0.7346  0.7346  0.6628  0.6628
  0.5601  0.5601  0.3113  0.2637  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.92510216
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219745.51513352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.13140997
  PAW double counting   =     21552.29582580   -21601.93890647
  entropy T*S    EENTRO =        -0.10988891
  eigenvalues    EBANDS =     -3537.36929980
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.97121686 eV

  energy without entropy =     -470.86132795  energy(sigma->0) =     -470.91627240


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




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


    POTLOK:  cpu time      0.3234: real time      0.3257
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     20.9485: real time     21.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9395: real time      0.9473
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     22.2426: real time     22.4441

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.7378775E-01  (-0.2301003E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0105746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.099889      0.000000     -3.122810 electrons x Angstroem
 Tr[quadrupol]     -4005.746431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310221 eV
 added-field ion interaction         44.806660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16267E+00    rms(broyden)= 0.16267E+00
  rms(prec ) = 0.18426E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3426
  6.3349  6.3349  2.5626  2.5626  2.3396  2.3396  1.2267  1.2267  1.3476  1.3476
  1.0474  1.0474  0.9306  0.9306  0.8701  0.8701  0.7263  0.7263  0.6976  0.6976
  0.6490  0.5639  0.5639  0.3113  0.2637  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.74042607
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219817.40051891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.24296574
  PAW double counting   =     21550.29105038   -21599.93658802
  entropy T*S    EENTRO =        -0.10272469
  eigenvalues    EBANDS =     -3464.34171359
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.89742910 eV

  energy without entropy =     -470.79470442  energy(sigma->0) =     -470.84606676


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




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


    POTLOK:  cpu time      0.3220: real time      0.3242
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     20.8454: real time     21.0469
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.9576: real time      0.9734
    MIXING:  cpu time      0.0257: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     22.1576: real time     22.3778

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.4640107E-01  (-0.8349356E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0108168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.082227      0.000000     -3.072663 electrons x Angstroem
 Tr[quadrupol]     -4011.081916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300338 eV
 added-field ion interaction         44.087143 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16621E+00    rms(broyden)= 0.16621E+00
  rms(prec ) = 0.19254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4193
  7.9364  6.6312  2.7508  2.7508  2.4403  2.4403  1.4804  1.4804  1.2264  1.2264
  1.0892  1.0892  0.8937  0.8937  0.9295  0.9295  0.7803  0.7803  0.7091  0.7091
  0.6464  0.6464  0.5629  0.5629  0.3113  0.2637  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.03079270
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219862.08456973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.34662488
  PAW double counting   =     21551.81595732   -21601.46630074
  entropy T*S    EENTRO =        -0.09337338
  eigenvalues    EBANDS =     -3419.00983300
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.85102804 eV

  energy without entropy =     -470.75765466  energy(sigma->0) =     -470.80434135


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




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


    POTLOK:  cpu time      0.3275: real time      0.3318
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     20.6363: real time     20.8241
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.9580: real time      0.9659
    MIXING:  cpu time      0.0251: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time     21.9525: real time     22.1530

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.6004410E-01  (-0.1567108E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0091391 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.054742      0.000000     -2.994627 electrons x Angstroem
 Tr[quadrupol]     -4020.061566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.285276 eV
 added-field ion interaction         42.967470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17093E+00    rms(broyden)= 0.17093E+00
  rms(prec ) = 0.19880E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5191
 11.7434  5.4078  3.1562  3.1562  2.4041  2.4041  1.6232  1.6232  1.2265  1.2265
  1.1322  1.1322  0.9335  0.9335  0.8603  0.8603  0.8653  0.8653  0.7707  0.6861
  0.6861  0.6394  0.6394  0.5624  0.5624  0.3113  0.2637  0.1568  0.1379  0.0909
  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.92618034
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219935.89757247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45318453
  PAW double counting   =     21552.14567636   -21601.79791156
  entropy T*S    EENTRO =        -0.08940267
  eigenvalues    EBANDS =     -3344.14081236
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.79098393 eV

  energy without entropy =     -470.70158126  energy(sigma->0) =     -470.74628260


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




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


    POTLOK:  cpu time      0.3207: real time      0.3227
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.9276: real time     21.1164
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.9428: real time      0.9506
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     22.2220: real time     22.4208

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.5038156E-01  (-0.9345350E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0073637 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042652      0.000000     -2.960301 electrons x Angstroem
 Tr[quadrupol]     -4025.367864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278774 eV
 added-field ion interaction         42.474954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16870E+00    rms(broyden)= 0.16870E+00
  rms(prec ) = 0.19553E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5549
 13.5234  5.2942  3.2259  3.2259  2.3798  2.3798  1.7021  1.7021  1.2266  1.2266
  1.1350  1.1350  0.9595  0.9595  0.8510  0.8510  0.8830  0.8830  0.7563  0.6678
  0.6678  0.6855  0.6855  0.6338  0.5626  0.5626  0.3113  0.2637  0.1568  0.1379
  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.44016692
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219977.74492436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50906608
  PAW double counting   =     21553.52189058   -21603.17467728
  entropy T*S    EENTRO =        -0.09121423
  eigenvalues    EBANDS =     -3301.81058399
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.74060238 eV

  energy without entropy =     -470.64938815  energy(sigma->0) =     -470.69499526


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




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


    POTLOK:  cpu time      0.3202: real time      0.3221
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     20.8786: real time     21.0688
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9416: real time      0.9496
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     22.1719: real time     22.3723

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.3592928E-01  (-0.5519370E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0024665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038563      0.000000     -2.948690 electrons x Angstroem
 Tr[quadrupol]     -4028.216446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276591 eV
 added-field ion interaction         42.308363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15857E+00    rms(broyden)= 0.15857E+00
  rms(prec ) = 0.18197E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5754
 13.7798  5.8016  3.2851  3.2851  2.2984  2.2984  1.8511  1.8511  1.2269  1.2269
  1.0930  1.0930  1.0941  1.0941  0.8941  0.8941  0.8836  0.8836  0.8127  0.8127
  0.7412  0.6964  0.6964  0.6386  0.6386  0.5625  0.5625  0.3113  0.2637  0.1568
  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.27575890
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -219999.34358300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.56622892
  PAW double counting   =     21555.00261641   -21604.66043864
  entropy T*S    EENTRO =        -0.09840592
  eigenvalues    EBANDS =     -3280.05652367
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.70467310 eV

  energy without entropy =     -470.60626718  energy(sigma->0) =     -470.65547014


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




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


    POTLOK:  cpu time      0.3195: real time      0.3216
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     21.2689: real time     21.4650
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.9475: real time      0.9551
    MIXING:  cpu time      0.0264: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     22.5686: real time     22.7747

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.4051955E-01  (-0.4829022E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0025359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042673      0.000000     -2.960362 electrons x Angstroem
 Tr[quadrupol]     -4029.417650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278785 eV
 added-field ion interaction         42.475822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15411E+00    rms(broyden)= 0.15411E+00
  rms(prec ) = 0.17855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7045
 15.9060  7.0096  3.7323  3.7323  2.4528  2.4528  1.8896  1.8896  1.2267  1.2267
  1.2863  1.2863  1.1455  1.1455  1.0019  1.0019  0.8690  0.8690  0.7928  0.7928
  0.7057  0.7057  0.7043  0.7043  0.6529  0.6529  0.5625  0.5625  0.3113  0.2637
  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.44102407
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220003.95228420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51875713
  PAW double counting   =     21554.08053468   -21603.73194937
  entropy T*S    EENTRO =        -0.09729117
  eigenvalues    EBANDS =     -3275.53261859
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.66415355 eV

  energy without entropy =     -470.56686237  energy(sigma->0) =     -470.61550796


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




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


    POTLOK:  cpu time      0.3194: real time      0.3214
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     21.8400: real time     22.0395
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9526: real time      0.9679
    MIXING:  cpu time      0.0279: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     23.1447: real time     23.3617

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) : 0.9788945E-01  (-0.2249751E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9853799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041734      0.000000     -2.957695 electrons x Angstroem
 Tr[quadrupol]     -4036.468364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278283 eV
 added-field ion interaction         42.437568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14158E+00    rms(broyden)= 0.14158E+00
  rms(prec ) = 0.15124E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6560
 15.9104  7.0027  3.7297  3.7297  2.4487  2.4487  1.8944  1.8944  1.2267  1.2267
  1.2857  1.2857  1.1437  1.1437  0.9991  0.9991  0.8690  0.8690  0.7933  0.7933
  0.7066  0.7066  0.7028  0.7028  0.6536  0.6536  0.5625  0.5625  0.3113  0.2637
  0.0222  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.40327207
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220052.92561914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.58335926
  PAW double counting   =     21557.09093960   -21606.74294696
  entropy T*S    EENTRO =        -0.12981148
  eigenvalues    EBANDS =     -3226.45513135
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.56626409 eV

  energy without entropy =     -470.43645261  energy(sigma->0) =     -470.50135835


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




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


    POTLOK:  cpu time      0.3160: real time      0.3180
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     19.8062: real time     19.9839
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9488: real time      0.9566
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     21.1087: real time     21.2964

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1083073E-02  (-0.3902200E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9850617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041417      0.000000     -2.956795 electrons x Angstroem
 Tr[quadrupol]     -4036.537994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278114 eV
 added-field ion interaction         42.424653 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14013E+00    rms(broyden)= 0.14013E+00
  rms(prec ) = 0.14968E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6304
 16.5659  6.9036  3.7213  3.7213  2.4277  2.4277  1.8832  1.8832  1.2267  1.2267
  1.2917  1.2917  1.1503  1.1503  1.0075  1.0075  0.8716  0.8716  0.7865  0.7865
  0.7111  0.7111  0.6983  0.6983  0.6527  0.6527  0.5624  0.5624  0.3113  0.2637
  0.1256  0.1256  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.39052643
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220053.67537547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.58628030
  PAW double counting   =     21557.12664150   -21606.77873456
  entropy T*S    EENTRO =        -0.13050728
  eigenvalues    EBANDS =     -3225.69585199
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.56734717 eV

  energy without entropy =     -470.43683989  energy(sigma->0) =     -470.50209353


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




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


    POTLOK:  cpu time      0.3159: real time      0.3180
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     22.9999: real time     23.1997
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.9411: real time      0.9565
    MIXING:  cpu time      0.0297: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time     24.2949: real time     24.5124

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) :-0.1714772E-02  (-0.1725371E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9844157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040330      0.000000     -2.953707 electrons x Angstroem
 Tr[quadrupol]     -4036.827231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277533 eV
 added-field ion interaction         42.380342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14087E+00    rms(broyden)= 0.14087E+00
  rms(prec ) = 0.15012E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6055
 16.6374  6.9491  3.7390  3.7390  2.4297  2.4297  1.8736  1.8736  1.2267  1.2267
  1.2957  1.2957  1.1510  1.1510  1.0067  1.0067  0.8711  0.8711  0.7912  0.7912
  0.7056  0.7056  0.7006  0.7006  0.6458  0.6458  0.5625  0.5625  0.2890  0.3113
  0.2637  0.2675  0.2675  0.1568  0.1379  0.0909  0.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.34679609
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220056.23966106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.59076511
  PAW double counting   =     21557.34070219   -21606.99281827
  entropy T*S    EENTRO =        -0.13197983
  eigenvalues    EBANDS =     -3223.09254007
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.56906194 eV

  energy without entropy =     -470.43708211  energy(sigma->0) =     -470.50307202


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




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


    POTLOK:  cpu time      0.3155: real time      0.3177
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     20.2714: real time     20.4571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9524: real time      0.9603
    MIXING:  cpu time      0.0313: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time     21.5777: real time     21.7739

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.2154464E-02  (-0.4604661E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9838435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040661      0.000000     -2.954649 electrons x Angstroem
 Tr[quadrupol]     -4036.894510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277710 eV
 added-field ion interaction         42.393857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14191E+00    rms(broyden)= 0.14191E+00
  rms(prec ) = 0.15087E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5852
 16.6903  6.9390  3.7121  3.7121  2.4274  2.4274  1.8607  1.8607  1.2267  1.2267
  1.2849  1.2849  1.1713  1.1713  1.0078  1.0078  0.4995  0.4995  0.8705  0.8705
  0.7984  0.7984  0.7034  0.7034  0.6952  0.6952  0.6479  0.6479  0.5625  0.5625
  0.3113  0.2637  0.1568  0.1379  0.0909  0.0323  0.3395  0.3395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.36013429
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220056.58878540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.58763799
  PAW double counting   =     21557.23516038   -21606.88695006
  entropy T*S    EENTRO =        -0.13322987
  eigenvalues    EBANDS =     -3222.75054870
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.56690747 eV

  energy without entropy =     -470.43367760  energy(sigma->0) =     -470.50029254


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




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


    POTLOK:  cpu time      0.3164: real time      0.3185
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     20.6264: real time     20.8114
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9491: real time      0.9571
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     21.9313: real time     22.1266

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.5455620E-02  (-0.2513474E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9837890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041932      0.000000     -2.958257 electrons x Angstroem
 Tr[quadrupol]     -4036.793731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278389 eV
 added-field ion interaction         42.445631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14275E+00    rms(broyden)= 0.14275E+00
  rms(prec ) = 0.15153E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5796
 17.0168  6.9281  3.7132  3.7132  2.4220  2.4220  1.8617  1.8617  1.2267  1.2267
  0.7566  0.7566  1.2937  1.2937  1.1606  1.1606  1.0067  1.0067  0.8698  0.8698
  0.7900  0.7900  0.7012  0.7012  0.7094  0.7094  0.6353  0.6353  0.5624  0.5624
  0.4934  0.4934  0.3113  0.1568  0.1379  0.0909  0.0323  0.2637  0.2624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.41122875
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220055.33367253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.57745717
  PAW double counting   =     21556.79792005   -21606.44868416
  entropy T*S    EENTRO =        -0.13360316
  eigenvalues    EBANDS =     -3224.04177188
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.56145185 eV

  energy without entropy =     -470.42784870  energy(sigma->0) =     -470.49465027


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




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


    POTLOK:  cpu time      0.3194: real time      0.3216
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     19.3744: real time     19.5472
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9465: real time      0.9543
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     20.6800: real time     20.8630

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1174401E-01  (-0.1971032E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9848818 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039217      0.000000     -2.950548 electrons x Angstroem
 Tr[quadrupol]     -4037.223125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276940 eV
 added-field ion interaction         42.335021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14003E+00    rms(broyden)= 0.14003E+00
  rms(prec ) = 0.14939E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6018
 17.3921  6.9141  3.7084  3.7084  2.4440  2.4440  1.8762  1.8762  1.1725  1.1725
  1.2267  1.2267  1.2821  1.2821  1.1538  1.1538  0.8709  0.8709  0.9914  0.9914
  0.8714  0.8714  0.7888  0.7888  0.7194  0.7194  0.7096  0.6757  0.6757  0.6384
  0.5623  0.5623  0.3113  0.2637  0.1568  0.1379  0.0323  0.0909  0.4370  0.3002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.30206851
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220058.94681446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.58451085
  PAW double counting   =     21557.55799792   -21607.20998538
  entropy T*S    EENTRO =        -0.13178940
  eigenvalues    EBANDS =     -3220.33885781
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.57319587 eV

  energy without entropy =     -470.44140647  energy(sigma->0) =     -470.50730117


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




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


    POTLOK:  cpu time      0.3150: real time      0.3182
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     19.7914: real time     19.9666
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9570: real time      0.9647
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     21.1021: real time     21.2884

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.6590692E-02  (-0.8251932E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9861226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038537      0.000000     -2.948616 electrons x Angstroem
 Tr[quadrupol]     -4038.339043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276577 eV
 added-field ion interaction         42.307299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13520E+00    rms(broyden)= 0.13520E+00
  rms(prec ) = 0.14504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6063
 17.3191  7.2875  3.7364  3.7364  2.4946  2.4946  1.3153  1.3153  1.8450  1.8450
  1.2267  1.2267  1.1470  1.1470  1.2806  1.2806  1.1506  1.1506  0.9782  0.9782
  0.8712  0.8712  0.7974  0.7974  0.7202  0.7202  0.7388  0.6473  0.6001  0.6001
  0.5608  0.5608  0.5662  0.5662  0.3113  0.2637  0.1568  0.1379  0.0909  0.0323
  0.2922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.27470851
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220065.36458109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.57940083
  PAW double counting   =     21557.96394454   -21607.61702980
  entropy T*S    EENTRO =        -0.13065461
  eigenvalues    EBANDS =     -3213.89524883
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.57978656 eV

  energy without entropy =     -470.44913195  energy(sigma->0) =     -470.51445926


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




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


    POTLOK:  cpu time      0.3150: real time      0.3170
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     20.7122: real time     20.8989
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9510: real time      0.9589
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     22.0169: real time     22.2139

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.2785845E-01  (-0.2054500E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9823801 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.043097      0.000000     -2.961564 electrons x Angstroem
 Tr[quadrupol]     -4041.539768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279012 eV
 added-field ion interaction         42.493079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13752E+00    rms(broyden)= 0.13752E+00
  rms(prec ) = 0.14598E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5963
 16.8896  7.6031  3.7701  3.7701  2.5009  2.5009  1.3622  1.3622  1.8533  1.8533
  1.3747  1.3747  1.2267  1.2267  1.2701  1.2701  1.1282  1.1282  0.9798  0.9798
  0.8711  0.8711  0.7961  0.7961  0.6493  0.6493  0.7201  0.7201  0.7328  0.6629
  0.6629  0.6340  0.5623  0.5623  0.3113  0.2637  0.0323  0.1568  0.1379  0.0909
  0.4413  0.2950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.45805453
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220082.58837817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.58794310
  PAW double counting   =     21557.69974623   -21607.35472842
  entropy T*S    EENTRO =        -0.13523201
  eigenvalues    EBANDS =     -3196.82900727
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.55192811 eV

  energy without entropy =     -470.41669610  energy(sigma->0) =     -470.48431210


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




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


    POTLOK:  cpu time      0.3190: real time      0.3211
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     20.0406: real time     20.2197
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9525: real time      0.9612
    MIXING:  cpu time      0.0323: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     21.3503: real time     21.5409

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.2369379E-01  (-0.2361428E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9848272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.054236      0.000000     -2.993191 electrons x Angstroem
 Tr[quadrupol]     -4042.877975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.285003 eV
 added-field ion interaction         42.946860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14510E+00    rms(broyden)= 0.14510E+00
  rms(prec ) = 0.15335E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6333
 16.4499  8.2409  3.8935  3.8935  2.6370  2.6370  2.0906  2.0906  1.3503  1.3503
  1.7654  1.7654  1.2267  1.2267  1.2823  1.2823  1.0954  1.0954  1.0301  1.0301
  0.9081  0.9081  0.8549  0.8549  0.7869  0.7869  0.7179  0.7179  0.7424  0.6668
  0.6668  0.6803  0.6258  0.5622  0.5622  0.4687  0.3113  0.2637  0.1568  0.1379
  0.0909  0.0323  0.2942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.90584464
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220082.76607254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.54656279
  PAW double counting   =     21557.54007038   -21607.19208102
  entropy T*S    EENTRO =        -0.13052205
  eigenvalues    EBANDS =     -3197.04171042
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.52823432 eV

  energy without entropy =     -470.39771227  energy(sigma->0) =     -470.46297330


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




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


    POTLOK:  cpu time      0.3183: real time      0.3203
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     21.2919: real time     21.5087
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.9375: real time      0.9453
    MIXING:  cpu time      0.0340: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     22.5877: real time     22.8146

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.4914129E-01  (-0.3381720E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9847634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066545      0.000000     -3.028138 electrons x Angstroem
 Tr[quadrupol]     -4046.084437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.291697 eV
 added-field ion interaction         43.448295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14072E+00    rms(broyden)= 0.14072E+00
  rms(prec ) = 0.14687E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6555
 16.2982  9.2930  3.8994  3.8994  3.0952  3.0952  2.2326  2.2326  1.3395  1.3395
  1.6529  1.6529  1.2267  1.2267  1.3148  1.3148  1.1638  1.1638  1.0513  1.0513
  0.8876  0.8876  0.8795  0.8795  0.7834  0.7834  0.7262  0.7262  0.7482  0.6119
  0.6119  0.6474  0.6474  0.5623  0.5623  0.5873  0.3113  0.2637  0.1568  0.1379
  0.0909  0.0323  0.4781  0.2943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.40058535
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220095.33880495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51076139
  PAW double counting   =     21556.81514294   -21606.46272623
  entropy T*S    EENTRO =        -0.13595503
  eigenvalues    EBANDS =     -3184.87777040
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.47909304 eV

  energy without entropy =     -470.34313800  energy(sigma->0) =     -470.41111552


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




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


    POTLOK:  cpu time      0.3186: real time      0.3207
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     20.2930: real time     20.4683
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9678: real time      0.9781
    MIXING:  cpu time      0.0363: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time     21.6217: real time     21.8096

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1321221E-01  (-0.7045010E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9777287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.074428      0.000000     -3.050519 electrons x Angstroem
 Tr[quadrupol]     -4047.688074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.296024 eV
 added-field ion interaction         43.769414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16375E+00    rms(broyden)= 0.16375E+00
  rms(prec ) = 0.16583E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5571
 11.7667  8.7409  3.3176  3.3176  3.1459  3.1459  1.3547  1.3547  2.2518  2.2518
  2.1049  1.3592  1.3592  1.1537  1.1537  0.1215  1.1497  1.0286  1.0286  1.0061
  1.0061  0.0324  0.7967  0.7967  0.0956  0.1361  0.1487  0.2888  0.2888  0.2774
  0.7435  0.7435  0.6192  0.6192  0.6786  0.6786  0.4627  0.5759  0.5759  0.6077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.71737657
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220100.76034141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50738022
  PAW double counting   =     21556.66077614   -21606.30794712
  entropy T*S    EENTRO =        -0.15760777
  eigenvalues    EBANDS =     -3179.73519137
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.46588083 eV

  energy without entropy =     -470.30827306  energy(sigma->0) =     -470.38707694


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




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


    POTLOK:  cpu time      0.3128: real time      0.3163
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     19.6739: real time     19.8540
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9436: real time      0.9513
    MIXING:  cpu time      0.0313: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time     20.9684: real time     21.1600

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.2296028E-01  (-0.4419811E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9474925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067523      0.000000     -3.030914 electrons x Angstroem
 Tr[quadrupol]     -4053.244133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.292232 eV
 added-field ion interaction         43.488116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27904E+00    rms(broyden)= 0.27904E+00
  rms(prec ) = 0.29853E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5311
 12.2812  8.2116  3.4052  3.4052  3.1613  3.1613  2.2576  2.2576  1.3527  1.3527
  2.1598  1.3688  1.3688  1.2091  1.2091  1.1697  1.0254  1.0254  0.9802  0.9802
  0.1270  0.1270  0.0331  0.8007  0.8007  0.0973  0.1331  0.1488  0.2938  0.2938
  0.2788  0.6201  0.6201  0.7381  0.7381  0.6782  0.6782  0.4615  0.5734  0.5734
  0.6163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.43987191
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220143.12622856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.64507866
  PAW double counting   =     21564.15355820   -21613.80557985
  entropy T*S    EENTRO =        -0.19811753
  eigenvalues    EBANDS =     -3137.20709783
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.48884111 eV

  energy without entropy =     -470.29072357  energy(sigma->0) =     -470.38978234


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




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


    POTLOK:  cpu time      0.3139: real time      0.3162
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     19.4455: real time     19.6127
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9355: real time      0.9435
    MIXING:  cpu time      0.0345: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time     20.7352: real time     20.9130

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.7439954E-02  (-0.7064049E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9382038 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067465      0.000000     -3.030749 electrons x Angstroem
 Tr[quadrupol]     -4054.109620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.292200 eV
 added-field ion interaction         43.485755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32736E+00    rms(broyden)= 0.32736E+00
  rms(prec ) = 0.35550E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5427
 12.8909  8.1280  3.8980  3.3316  3.3316  3.2678  2.1393  2.1393  1.3415  1.3415
  2.0586  1.3821  1.3821  1.2549  1.2549  1.1429  1.1429  0.5346  0.5346  1.1039
  0.9345  0.9345  0.8104  0.8104  0.0293  0.0600  0.1014  0.1153  0.1493  0.2905
  0.2905  0.2804  0.7625  0.7625  0.6642  0.6642  0.6575  0.6575  0.4649  0.5669
  0.5669  0.6207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.43754226
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220149.61812791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.65146801
  PAW double counting   =     21563.54474992   -21613.19634518
  entropy T*S    EENTRO =        -0.20470285
  eigenvalues    EBANDS =     -3130.72053922
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.49628106 eV

  energy without entropy =     -470.29157821  energy(sigma->0) =     -470.39392964


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




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


    POTLOK:  cpu time      0.3144: real time      0.3165
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     21.2589: real time     21.4496
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9441: real time      0.9531
    MIXING:  cpu time      0.0326: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     22.5562: real time     22.7583

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.2279107E-01  (-0.1321323E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9247833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.069452      0.000000     -3.036391 electrons x Angstroem
 Tr[quadrupol]     -4054.939301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293289 eV
 added-field ion interaction         43.566702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42098E+00    rms(broyden)= 0.42098E+00
  rms(prec ) = 0.46259E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5245
 13.4515  8.0293  3.8383  3.2336  3.2336  3.1720  2.1695  2.1695  2.1822  1.3607
  1.3607  1.2625  1.2625  1.3808  1.3808  0.6202  0.6202  1.1713  1.1713  1.0788
  0.8307  0.8307  0.8992  0.8992  0.0364  0.0364  0.0908  0.1387  0.1628  0.1628
  0.3187  0.3187  0.2806  0.7533  0.7533  0.6763  0.6763  0.6581  0.6581  0.5651
  0.5651  0.6248  0.4702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.51740054
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220154.74111515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.65436888
  PAW double counting   =     21562.04908045   -21611.69882788
  entropy T*S    EENTRO =        -0.20835909
  eigenvalues    EBANDS =     -3125.70129377
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.51907213 eV

  energy without entropy =     -470.31071304  energy(sigma->0) =     -470.41489258


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




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


    POTLOK:  cpu time      0.3177: real time      0.3199
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     19.7369: real time     19.9313
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9381: real time      0.9465
    MIXING:  cpu time      0.0345: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     21.0334: real time     21.2386

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.2269195E-02  (-0.5274208E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9247060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.069299      0.000000     -3.035959 electrons x Angstroem
 Tr[quadrupol]     -4055.037824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293205 eV
 added-field ion interaction         43.560504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40972E+00    rms(broyden)= 0.40972E+00
  rms(prec ) = 0.45150E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5198
 13.6503  8.2008  4.3150  3.2854  3.2854  2.9783  2.2167  2.1070  2.1070  1.3358
  1.3358  1.3003  1.3003  0.7557  0.7557  1.2955  1.2955  1.2106  1.2106  1.2007
  0.8907  0.8907  0.8182  0.8182  0.0256  0.0511  0.1017  0.1055  0.1497  0.3365
  0.3365  0.2767  0.2767  0.2804  0.7551  0.7551  0.6403  0.6403  0.6783  0.6783
  0.6262  0.5643  0.5643  0.4688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.51128530
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220155.62982879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.65640565
  PAW double counting   =     21561.97277768   -21611.62230253
  entropy T*S    EENTRO =        -0.21010780
  eigenvalues    EBANDS =     -3124.80470634
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.51680293 eV

  energy without entropy =     -470.30669513  energy(sigma->0) =     -470.41174903


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




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


    POTLOK:  cpu time      0.3132: real time      0.3155
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     19.2719: real time     19.4663
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9382: real time      0.9460
    MIXING:  cpu time      0.0356: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time     20.5645: real time     20.7696

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.2175034E-02  (-0.8837395E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9240281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.069767      0.000000     -3.037286 electrons x Angstroem
 Tr[quadrupol]     -4055.431359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293462 eV
 added-field ion interaction         43.579551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39510E+00    rms(broyden)= 0.39510E+00
  rms(prec ) = 0.43766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3508
  9.0827  5.3086  4.4405  3.0853  3.0853  2.1808  1.2917  1.2917  1.9106  1.9106
  1.6152  1.6152  1.3127  1.3127  1.3903  1.1566  1.1566  0.8342  0.8342  0.0840
  0.4894  0.4894  0.7926  0.7926  0.0400  0.0976  0.0976  0.1443  0.2626  0.2626
  0.2700  0.3904  0.3904  0.6123  0.6123  0.7244  0.7244  0.6566  0.6566  0.6264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.53007630
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220158.05094765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.65781492
  PAW double counting   =     21561.70345140   -21611.35232051
  entropy T*S    EENTRO =        -0.21289676
  eigenvalues    EBANDS =     -3122.39947950
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.51462790 eV

  energy without entropy =     -470.30173114  energy(sigma->0) =     -470.40817952


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




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


    POTLOK:  cpu time      0.3132: real time      0.3153
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     20.7605: real time     20.9590
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9367: real time      0.9444
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     22.0503: real time     22.2590

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1783790E-02  (-0.1028102E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9302535 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.069894      0.000000     -3.037648 electrons x Angstroem
 Tr[quadrupol]     -4055.407373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.293532 eV
 added-field ion interaction         43.584739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43536E+00    rms(broyden)= 0.43536E+00
  rms(prec ) = 0.47192E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3599
  9.2508  5.6310  4.3351  3.4662  3.4662  2.5786  1.3300  1.3300  1.7776  1.7776
  1.3658  1.3658  1.5500  1.5500  0.9723  0.9723  1.1161  1.1161  1.1431  0.4953
  0.4953  0.2516  0.2516  0.0368  0.0996  0.0996  0.1441  0.2363  0.2363  0.7639
  0.7639  0.7896  0.7896  0.6261  0.6261  0.2699  0.3568  0.4174  0.6424  0.6424
  0.6265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.53519483
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220155.73704052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.62233937
  PAW double counting   =     21559.08052700   -21608.73076958
  entropy T*S    EENTRO =        -0.19987521
  eigenvalues    EBANDS =     -3124.69646149
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.51641169 eV

  energy without entropy =     -470.31653647  energy(sigma->0) =     -470.41647408


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




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


    POTLOK:  cpu time      0.3139: real time      0.3164
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     20.3885: real time     20.5666
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9375: real time      0.9455
    MIXING:  cpu time      0.0324: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     21.6790: real time     21.8681

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1781192E-01  (-0.5428157E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9259268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.075851      0.000000     -3.054558 electrons x Angstroem
 Tr[quadrupol]     -4056.092604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.296809 eV
 added-field ion interaction         43.827376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49262E+00    rms(broyden)= 0.49262E+00
  rms(prec ) = 0.53461E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3282
  9.1833  5.6005  4.3264  3.4509  3.4509  2.5800  1.1904  1.1904  1.7686  1.7686
  1.4257  1.4257  1.5589  1.5589  1.0278  1.0278  1.1230  1.1230  1.1397  0.4081
  0.4081  0.0252  0.4467  0.4467  0.0523  0.2025  0.2025  0.0876  0.1330  0.1330
  0.7696  0.7696  0.7767  0.7767  0.6402  0.6402  0.6420  0.6420  0.2758  0.4019
  0.3560  0.6266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.77455451
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220155.98131312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.59748864
  PAW double counting   =     21558.26846445   -21607.91731683
  entropy T*S    EENTRO =        -0.19825542
  eigenvalues    EBANDS =     -3124.68751975
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.53422361 eV

  energy without entropy =     -470.33596819  energy(sigma->0) =     -470.43509590


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




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


    POTLOK:  cpu time      0.3131: real time      0.3152
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     20.0335: real time     20.2186
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9407: real time      0.9483
    MIXING:  cpu time      0.0382: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time     21.3316: real time     21.5269

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.3900264E-02  (-0.3530711E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9250755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.075705      0.000000     -3.054146 electrons x Angstroem
 Tr[quadrupol]     -4056.105854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.296729 eV
 added-field ion interaction         43.821454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50366E+00    rms(broyden)= 0.50366E+00
  rms(prec ) = 0.54667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3030
  9.1244  5.5975  4.3045  3.4388  3.4388  2.5090  1.7666  1.7666  1.1268  1.1268
  1.4292  1.4292  1.6042  1.6042  1.0319  1.0319  1.1199  1.1199  1.1390  0.2848
  0.2848  0.4599  0.4599  0.3748  0.3748  0.0386  0.0956  0.0956  0.1367  0.1986
  0.1986  0.7719  0.7719  0.7738  0.7738  0.6411  0.6411  0.2754  0.3564  0.4026
  0.6420  0.6420  0.6263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.76871222
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220156.20802577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.59860085
  PAW double counting   =     21558.27192082   -21607.92079946
  entropy T*S    EENTRO =        -0.19755846
  eigenvalues    EBANDS =     -3124.46064798
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.53812387 eV

  energy without entropy =     -470.34056542  energy(sigma->0) =     -470.43934464


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




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


    POTLOK:  cpu time      0.3120: real time      0.3144
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     18.4975: real time     18.6590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9397: real time      0.9474
    MIXING:  cpu time      0.0341: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     19.7896: real time     19.9615

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.7268142E-02  (-0.3912847E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9265625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.075764      0.000000     -3.054314 electrons x Angstroem
 Tr[quadrupol]     -4056.106424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.296761 eV
 added-field ion interaction         43.823864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48349E+00    rms(broyden)= 0.48349E+00
  rms(prec ) = 0.52495E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3211
  8.9708  5.9866  3.5777  3.5777  3.6956  2.6190  1.8381  1.8381  1.1145  1.1145
  1.6933  1.6933  1.6645  1.6645  0.9137  0.9137  0.9771  0.9771  1.1725  1.0969
  1.0969  0.4271  0.4271  0.0043  0.7540  0.7540  0.7894  0.7894  0.6411  0.6411
  0.6326  0.6326  0.6327  0.0480  0.0963  0.0963  0.4214  0.4214  0.1470  0.2617
  0.2617  0.2754  0.4114  0.3660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.77108928
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220156.15194421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.59784459
  PAW double counting   =     21558.18930819   -21607.83778134
  entropy T*S    EENTRO =        -0.19942072
  eigenvalues    EBANDS =     -3124.50962543
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.53085573 eV

  energy without entropy =     -470.33143501  energy(sigma->0) =     -470.43114537


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




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


    POTLOK:  cpu time      0.3145: real time      0.3164
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     19.5920: real time     19.7647
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9389: real time      0.9468
    MIXING:  cpu time      0.0348: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time     20.8859: real time     21.0688

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.5399555E-02  (-0.1199882E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9252380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.078169      0.000000     -3.061142 electrons x Angstroem
 Tr[quadrupol]     -4056.304246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298090 eV
 added-field ion interaction         43.921837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47615E+00    rms(broyden)= 0.47615E+00
  rms(prec ) = 0.51911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1064
  4.7201  3.6521  2.2647  2.2647  2.6943  2.3915  2.3915  1.9040  1.9040  0.8739
  0.8739  1.2411  1.2411  1.3000  1.3000  0.9749  0.9749  0.3824  0.3824  0.6240
  0.6240  0.9115  0.7369  0.7369  0.0559  0.1326  0.1326  0.2151  0.2151  0.7414
  0.7414  0.3043  0.3043  0.4462  0.4462  0.5731  0.5731  0.7645  0.5679  0.6776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.86773403
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220155.85146952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.58773404
  PAW double counting   =     21557.10856112   -21606.75507375
  entropy T*S    EENTRO =        -0.20199310
  eigenvalues    EBANDS =     -3124.89062291
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.52545618 eV

  energy without entropy =     -470.32346308  energy(sigma->0) =     -470.42445963


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




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


    POTLOK:  cpu time      0.3131: real time      0.3151
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     19.2160: real time     19.3973
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9485: real time      0.9564
    MIXING:  cpu time      0.0331: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     20.5163: real time     20.7078

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.1501861E-01  (-0.6193565E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9349861 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.103355      0.000000     -3.132649 electrons x Angstroem
 Tr[quadrupol]     -4055.534948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.312179 eV
 added-field ion interaction         44.947829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49949E+00    rms(broyden)= 0.49949E+00
  rms(prec ) = 0.54149E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1280
  4.5750  4.5750  2.3136  2.3136  2.6667  2.4991  2.4991  1.8655  1.8655  0.8928
  0.8928  1.3597  1.3597  1.2565  1.2565  0.9149  0.9149  0.3840  0.3840  0.7254
  0.7254  0.0627  0.1287  0.1287  0.2113  0.2113  0.8300  0.8300  0.7356  0.7356
  0.2982  0.3294  0.4420  0.4420  0.7564  0.7564  0.6087  0.6087  0.5344  0.6833
  0.6734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87963757
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220129.56045424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45402346
  PAW double counting   =     21552.86345107   -21602.49945097
  entropy T*S    EENTRO =        -0.19561703
  eigenvalues    EBANDS =     -3152.06170133
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.51043757 eV

  energy without entropy =     -470.31482054  energy(sigma->0) =     -470.41262905


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




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


    POTLOK:  cpu time      0.3097: real time      0.3138
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     19.7727: real time     19.9637
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9500: real time      0.9593
    MIXING:  cpu time      0.0328: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     21.0705: real time     21.2751

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.7739028E-01  (-0.1050326E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9531362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.104800      0.000000     -3.136753 electrons x Angstroem
 Tr[quadrupol]     -4057.918002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.312997 eV
 added-field ion interaction         45.006720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24263E+00    rms(broyden)= 0.24263E+00
  rms(prec ) = 0.26364E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1239
  4.7203  4.7203  2.2719  2.2719  2.7102  2.5149  2.5149  1.8614  1.8614  0.9260
  0.9260  1.3803  1.3803  1.2469  1.2469  0.8162  0.8162  0.8604  0.8604  0.3954
  0.3954  0.9024  0.9024  0.7388  0.7388  0.0650  0.1179  0.1046  0.5340  0.5340
  0.2389  0.2389  0.2782  0.3609  0.3609  0.7853  0.6920  0.6920  0.5571  0.5571
  0.5269  0.5795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.93770978
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220142.62028546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.45480089
  PAW double counting   =     21554.42533774   -21604.05620192
  entropy T*S    EENTRO =        -0.19785318
  eigenvalues    EBANDS =     -3138.98622905
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.43304728 eV

  energy without entropy =     -470.23519411  energy(sigma->0) =     -470.33412069


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




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


    POTLOK:  cpu time      0.3109: real time      0.3131
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     20.1569: real time     20.3714
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9456: real time      0.9534
    MIXING:  cpu time      0.0345: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     21.4554: real time     21.6801

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4045803E-02  (-0.4377553E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9583820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.109621      0.000000     -3.150440 electrons x Angstroem
 Tr[quadrupol]     -4057.577334

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.315735 eV
 added-field ion interaction         45.203109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22111E+00    rms(broyden)= 0.22111E+00
  rms(prec ) = 0.23760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1475
  5.8033  4.2343  2.2339  2.2339  2.7383  2.6031  2.6031  1.9409  1.9409  1.0781
  1.0781  1.3772  1.3772  0.6734  0.6734  1.0805  1.0805  1.2016  1.2016  0.4197
  0.4197  0.6427  0.6427  0.0628  0.0975  0.1169  0.8391  0.8391  0.7529  0.7529
  0.8343  0.2510  0.2510  0.6577  0.6577  0.2790  0.3964  0.3964  0.6631  0.6631
  0.4946  0.4946  0.5655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.13136160
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220135.81301784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.44867989
  PAW double counting   =     21556.30731753   -21605.93782932
  entropy T*S    EENTRO =        -0.19256139
  eigenvalues    EBANDS =     -3145.98262585
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.42900148 eV

  energy without entropy =     -470.23644009  energy(sigma->0) =     -470.33272078


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




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


    POTLOK:  cpu time      0.3142: real time      0.3164
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     21.1255: real time     21.3080
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9433: real time      0.9523
    MIXING:  cpu time      0.0350: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time     22.4243: real time     22.6186

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) : 0.6082491E-02  (-0.3568492E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9595781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.114184      0.000000     -3.163394 electrons x Angstroem
 Tr[quadrupol]     -4057.315510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318337 eV
 added-field ion interaction         45.388975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19994E+00    rms(broyden)= 0.19994E+00
  rms(prec ) = 0.21590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1550
  5.9263  4.2455  2.3165  2.3165  2.7133  2.6666  2.6666  1.9739  1.9739  0.8093
  0.8093  1.4017  1.4017  1.0427  1.0427  1.3436  1.2139  1.2139  1.0048  1.0048
  0.3567  0.3567  0.5985  0.5985  0.0696  0.1011  0.1011  0.6197  0.6197  0.8430
  0.7845  0.7845  0.7098  0.7098  0.2630  0.2630  0.2848  0.3931  0.3931  0.6672
  0.6672  0.4898  0.4898  0.5678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.31462481
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220129.84087978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.44390943
  PAW double counting   =     21558.21797512   -21607.84815372
  entropy T*S    EENTRO =        -0.19185810
  eigenvalues    EBANDS =     -3152.12821066
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.42291899 eV

  energy without entropy =     -470.23106088  energy(sigma->0) =     -470.32698994


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




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


    POTLOK:  cpu time      0.3134: real time      0.3169
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     21.4867: real time     21.6910
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9467: real time      0.9544
    MIXING:  cpu time      0.0348: real time      0.0351
    --------------------------------------------
      LOOP:  cpu time     22.7872: real time     23.0029

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.1343232E-01  (-0.1317441E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9651377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.115755      0.000000     -3.167855 electrons x Angstroem
 Tr[quadrupol]     -4057.439532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319235 eV
 added-field ion interaction         45.452983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12708E+00    rms(broyden)= 0.12708E+00
  rms(prec ) = 0.13667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0641
  3.6283  3.6283  2.8304  2.8304  2.0964  2.0964  1.6241  1.6241  1.5061  1.5061
  0.8682  0.8682  1.2781  1.2781  0.3018  0.3018  1.2279  0.9858  0.9858  0.0183
  0.6779  0.6779  0.1498  0.1498  0.8689  0.8689  0.2319  0.7609  0.7609  0.6773
  0.6773  0.3613  0.3613  0.4546  0.4546  0.5227  0.5227  0.5624  0.6689  0.6689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.37773453
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220127.63805171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.44523686
  PAW double counting   =     21559.12453564   -21608.75533041
  entropy T*S    EENTRO =        -0.18157088
  eigenvalues    EBANDS =     -3154.39171462
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.40948667 eV

  energy without entropy =     -470.22791579  energy(sigma->0) =     -470.31870123


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




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


    POTLOK:  cpu time      0.3129: real time      0.3153
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     19.7060: real time     19.8796
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9472: real time      0.9550
    MIXING:  cpu time      0.0319: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     21.0040: real time     21.1882

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.3634958E-02  (-0.8190697E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9700377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.106707      0.000000     -3.142166 electrons x Angstroem
 Tr[quadrupol]     -4057.065323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.314078 eV
 added-field ion interaction         45.084385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82209E-01    rms(broyden)= 0.82208E-01
  rms(prec ) = 0.86767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0902
  3.8969  3.8969  2.6829  2.6829  2.2139  2.2139  1.6292  1.6292  1.6215  1.6215
  1.1364  1.1364  1.2641  1.2641  1.1967  0.4140  0.4140  0.9893  0.9893  1.0386
  0.0156  0.7034  0.7034  0.0841  0.4865  0.4865  0.1490  0.2147  0.8764  0.7617
  0.7617  0.3326  0.4359  0.4359  0.4340  0.6525  0.6525  0.5818  0.5818  0.7093
  0.7093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.01429347
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220130.70677739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49348988
  PAW double counting   =     21562.50572780   -21612.14182881
  entropy T*S    EENTRO =        -0.16036692
  eigenvalues    EBANDS =     -3151.02006365
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.40585171 eV

  energy without entropy =     -470.24548479  energy(sigma->0) =     -470.32566825


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




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


    POTLOK:  cpu time      0.3130: real time      0.3151
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     18.8077: real time     18.9787
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.9459: real time      0.9538
    MIXING:  cpu time      0.0332: real time      0.0335
    --------------------------------------------
      LOOP:  cpu time     20.1061: real time     20.2873

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.4981728E-02  (-0.5663929E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9691628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.111160      0.000000     -3.154810 electrons x Angstroem
 Tr[quadrupol]     -4057.924808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.316611 eV
 added-field ion interaction         45.265806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69603E-01    rms(broyden)= 0.69603E-01
  rms(prec ) = 0.73686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0905
  4.1772  4.1772  2.6174  2.6174  2.1993  2.1993  1.9343  1.9343  1.2955  1.2955
  1.4948  1.4948  1.1323  1.1323  1.1503  0.2975  0.2975  0.6946  0.6946  0.0347
  0.0347  1.0761  0.8947  0.8947  0.7249  0.7249  0.9420  0.2254  0.2254  0.3900
  0.3900  0.3734  0.3734  0.5610  0.5610  0.7495  0.7495  0.6911  0.6911  0.5820
  0.5820  0.4956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.19318172
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220132.18455311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49437509
  PAW double counting   =     21563.97741779   -21613.61273818
  entropy T*S    EENTRO =        -0.16436238
  eigenvalues    EBANDS =     -3149.71386482
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.40086998 eV

  energy without entropy =     -470.23650761  energy(sigma->0) =     -470.31868880


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




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


    POTLOK:  cpu time      0.3112: real time      0.3134
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     21.3900: real time     21.5881
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9428: real time      0.9506
    MIXING:  cpu time      0.0328: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     22.6832: real time     22.8919

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.9775749E-02  (-0.1275932E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9592488 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.119155      0.000000     -3.177509 electrons x Angstroem
 Tr[quadrupol]     -4059.854981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321184 eV
 added-field ion interaction         45.591498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20499E+00    rms(broyden)= 0.20499E+00
  rms(prec ) = 0.22138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1144
  5.2758  3.0726  3.0726  2.5250  2.2999  2.2999  2.0416  2.0416  1.6689  1.6689
  1.5068  1.5068  0.7507  0.7507  1.1565  1.0811  1.0811  1.0294  1.0294  0.3086
  0.3086  0.0598  0.0598  0.7232  0.7232  0.8550  0.8550  0.8807  0.1537  0.2465
  0.4392  0.4392  0.3366  0.3366  0.6256  0.6256  0.6984  0.6984  0.5002  0.5002
  0.5821  0.5821  0.5221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.51430115
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220138.12380197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49174827
  PAW double counting   =     21564.39828750   -21614.03199490
  entropy T*S    EENTRO =        -0.19128783
  eigenvalues    EBANDS =     -3144.07757186
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.41064573 eV

  energy without entropy =     -470.21935791  energy(sigma->0) =     -470.31500182


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




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


    POTLOK:  cpu time      0.3094: real time      0.3121
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     20.0176: real time     20.2017
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9445: real time      0.9525
    MIXING:  cpu time      0.0373: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time     21.3145: real time     21.5096

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.4242009E-01  (-0.5929921E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9471522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.119208      0.000000     -3.177658 electrons x Angstroem
 Tr[quadrupol]     -4061.326009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321214 eV
 added-field ion interaction         45.593634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39392E+00    rms(broyden)= 0.39392E+00
  rms(prec ) = 0.42634E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1182
  5.2583  3.0847  3.0847  2.5308  2.3961  2.3961  2.0653  2.0653  1.6517  1.6517
  1.6214  1.6214  0.8223  0.8223  1.3011  1.1365  1.0266  1.0266  0.9232  0.9232
  0.7422  0.7422  0.0509  0.0509  0.4288  0.4288  0.2301  0.2301  0.8303  0.8303
  0.1605  0.6232  0.6232  0.4623  0.4623  0.3319  0.5294  0.5294  0.6732  0.6732
  0.5907  0.5907  0.5178  0.4576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.51640665
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220146.29261846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49502087
  PAW double counting   =     21563.51619900   -21613.15089966
  entropy T*S    EENTRO =        -0.20299941
  eigenvalues    EBANDS =     -3135.94384872
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.45306582 eV

  energy without entropy =     -470.25006641  energy(sigma->0) =     -470.35156612


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




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


    POTLOK:  cpu time      0.3108: real time      0.3129
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     19.7623: real time     19.9479
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9475: real time      0.9555
    MIXING:  cpu time      0.0349: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     21.0614: real time     21.2574

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.2854962E-01  (-0.5484614E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9396591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.119329      0.000000     -3.178002 electrons x Angstroem
 Tr[quadrupol]     -4061.022004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321283 eV
 added-field ion interaction         45.598570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47578E+00    rms(broyden)= 0.47578E+00
  rms(prec ) = 0.51713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0646
  3.5429  3.5429  2.9045  2.9045  2.4621  1.8267  1.6287  1.6287  1.1720  1.1720
  1.4509  1.1582  1.1582  1.2565  1.2565  0.6054  0.6054  0.0241  0.7355  0.7355
  1.0033  1.0033  0.1562  0.1562  0.8181  0.8181  0.2127  0.2127  0.2271  0.4335
  0.4335  0.8007  0.6038  0.6038  0.6825  0.6825  0.3263  0.6562  0.4902  0.4902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.52127367
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220144.31210308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49244342
  PAW double counting   =     21563.37118554   -21613.00612086
  entropy T*S    EENTRO =        -0.20491294
  eigenvalues    EBANDS =     -3137.95305510
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.48161544 eV

  energy without entropy =     -470.27670250  energy(sigma->0) =     -470.37915897


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




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


    POTLOK:  cpu time      0.3101: real time      0.3123
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     19.7269: real time     19.9065
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9402: real time      0.9482
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     21.0163: real time     21.2063

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.9579009E-02  (-0.1084663E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9437626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.120037      0.000000     -3.180011 electrons x Angstroem
 Tr[quadrupol]     -4060.904236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321690 eV
 added-field ion interaction         45.627399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44822E+00    rms(broyden)= 0.44822E+00
  rms(prec ) = 0.48556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0668
  3.5804  3.5804  2.9624  2.9624  2.4916  1.6926  1.6926  1.3607  1.3607  1.6092
  1.4960  1.4574  1.1532  1.1532  0.7762  0.7762  1.0713  1.0713  0.7937  0.7937
  0.0699  0.0699  0.1688  0.1688  0.3521  0.3521  0.1953  0.1953  0.9569  0.4562
  0.4562  0.8222  0.8222  0.7614  0.7614  0.6320  0.6320  0.7322  0.3468  0.5097
  0.4406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.54969608
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220142.77965171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49190862
  PAW double counting   =     21564.03789635   -21613.67320198
  entropy T*S    EENTRO =        -0.20418770
  eigenvalues    EBANDS =     -3139.50416999
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.47203643 eV

  energy without entropy =     -470.26784873  energy(sigma->0) =     -470.36994258


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




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


    POTLOK:  cpu time      0.3119: real time      0.3142
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     20.7889: real time     20.9756
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9455: real time      0.9539
    MIXING:  cpu time      0.0322: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     22.0844: real time     22.2820

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.4684242E-02  (-0.1753164E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9427782 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.119866      0.000000     -3.179526 electrons x Angstroem
 Tr[quadrupol]     -4060.858962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321592 eV
 added-field ion interaction         45.620442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46008E+00    rms(broyden)= 0.46008E+00
  rms(prec ) = 0.49855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0734
  3.6752  3.6752  2.9635  2.9635  2.4857  1.8499  1.7022  1.7022  1.3592  1.3592
  0.9989  0.9989  1.4676  1.1481  1.1481  1.3867  1.0604  1.0604  0.7972  0.7972
  0.0171  0.4365  0.4365  0.1471  0.1471  0.1876  0.1876  0.9849  0.4699  0.4699
  0.7511  0.7511  0.7682  0.7682  0.6578  0.6578  0.7364  0.2396  0.3577  0.3966
  0.4110  0.5050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.54283718
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220142.56780415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49274721
  PAW double counting   =     21564.17716825   -21613.81264560
  entropy T*S    EENTRO =        -0.20403870
  eigenvalues    EBANDS =     -3139.71465878
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.47672067 eV

  energy without entropy =     -470.27268198  energy(sigma->0) =     -470.37470133


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




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


    POTLOK:  cpu time      0.3112: real time      0.3132
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     19.3594: real time     19.5300
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9429: real time      0.9506
    MIXING:  cpu time      0.0329: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     20.6529: real time     20.8334

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.4103605E-02  (-0.5308416E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9414664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.120343      0.000000     -3.180881 electrons x Angstroem
 Tr[quadrupol]     -4060.859642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321866 eV
 added-field ion interaction         45.639871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47294E+00    rms(broyden)= 0.47294E+00
  rms(prec ) = 0.51318E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0820
  3.6129  3.6129  2.9621  2.9621  2.1829  2.1829  1.7300  1.7300  1.4553  1.4553
  1.1780  1.1780  1.6269  1.1694  1.1694  1.3294  0.8459  0.8459  1.0624  1.0624
  0.1310  0.1310  0.0152  0.9505  0.4686  0.4686  0.2007  0.2007  0.4661  0.4661
  0.2203  0.6066  0.6066  0.7826  0.7826  0.7017  0.7017  0.7284  0.6388  0.6388
  0.3417  0.4208  0.5010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.56199177
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220142.51727065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49199798
  PAW double counting   =     21564.18599922   -21613.82130793
  entropy T*S    EENTRO =        -0.20544781
  eigenvalues    EBANDS =     -3139.78646077
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.48082428 eV

  energy without entropy =     -470.27537647  energy(sigma->0) =     -470.37810037


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




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


    POTLOK:  cpu time      0.3182: real time      0.3215
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     19.9055: real time     20.0758
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.9461: real time      0.9604
    MIXING:  cpu time      0.0345: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time     21.2106: real time     21.3988

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.3820822E-01  (-0.1396901E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9552021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.119164      0.000000     -3.177534 electrons x Angstroem
 Tr[quadrupol]     -4061.162606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321189 eV
 added-field ion interaction         45.591855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34875E+00    rms(broyden)= 0.34875E+00
  rms(prec ) = 0.37331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1010
  3.4958  3.3715  3.3715  2.8911  2.3310  1.9500  1.9500  2.0703  1.6751  1.6751
  1.1929  1.1929  1.4854  1.2152  1.2152  1.3356  0.9974  0.9974  0.8656  0.8656
  0.9779  0.9779  0.1280  0.1280  0.6891  0.6891  0.4394  0.4394  0.0346  0.1836
  0.1836  0.4924  0.4924  0.2542  0.8304  0.7754  0.7754  0.7047  0.7047  0.3402
  0.5648  0.5648  0.4360  0.4928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.51465266
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220142.00609533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49024167
  PAW double counting   =     21564.55537528   -21614.19074390
  entropy T*S    EENTRO =        -0.19255552
  eigenvalues    EBANDS =     -3140.22316482
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.44261606 eV

  energy without entropy =     -470.25006054  energy(sigma->0) =     -470.34633830


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




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


    POTLOK:  cpu time      0.3107: real time      0.3128
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     19.8028: real time     19.9803
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9410: real time      0.9487
    MIXING:  cpu time      0.0351: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time     21.0960: real time     21.2835

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.3120493E-01  (-0.2704913E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9638806 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.116956      0.000000     -3.171265 electrons x Angstroem
 Tr[quadrupol]     -4062.594023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319923 eV
 added-field ion interaction         45.501905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22378E+00    rms(broyden)= 0.22378E+00
  rms(prec ) = 0.23685E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0503
  3.5184  2.8796  2.8796  1.8785  1.8785  1.9904  1.9904  1.6968  1.6968  1.2626
  1.2626  1.4322  1.4322  1.5128  1.5128  1.0419  1.0419  0.5862  0.5862  0.7734
  0.7734  0.0185  0.1168  0.1168  0.2756  0.2756  0.6245  0.6245  0.8103  0.7645
  0.7645  0.4567  0.4567  0.5352  0.5352  0.3277  0.3277  0.5258  0.4220  0.4069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.42596905
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220149.29684907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49903686
  PAW double counting   =     21564.21022887   -21613.84522165
  entropy T*S    EENTRO =        -0.18031733
  eigenvalues    EBANDS =     -3132.83393175
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.41141113 eV

  energy without entropy =     -470.23109380  energy(sigma->0) =     -470.32125247


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




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


    POTLOK:  cpu time      0.3068: real time      0.3089
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     20.7711: real time     20.9643
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9402: real time      0.9481
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     22.0565: real time     22.2600

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1342483E-01  (-0.7600641E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9659966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.118893      0.000000     -3.176764 electrons x Angstroem
 Tr[quadrupol]     -4064.841823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321033 eV
 added-field ion interaction         45.580809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17265E+00    rms(broyden)= 0.17265E+00
  rms(prec ) = 0.18316E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0554
  3.7448  2.9101  2.9101  2.1426  1.6862  1.6862  1.8209  1.8209  1.8973  1.6143
  1.6143  1.1587  1.1587  1.4038  1.4038  0.7527  0.7527  0.9445  0.9445  0.9900
  0.8753  0.8753  0.0188  0.1041  0.1041  0.4187  0.4187  0.8165  0.5866  0.5866
  0.5606  0.5606  0.3489  0.3489  0.6794  0.2874  0.3334  0.5211  0.5211  0.5261
  0.4217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.50376272
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220157.20363376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49516248
  PAW double counting   =     21563.81801970   -21613.45138288
  entropy T*S    EENTRO =        -0.17684739
  eigenvalues    EBANDS =     -3124.99274107
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.39798630 eV

  energy without entropy =     -470.22113891  energy(sigma->0) =     -470.30956261


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




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


    POTLOK:  cpu time      0.3064: real time      0.3085
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     21.6747: real time     21.9860
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9312: real time      0.9388
    MIXING:  cpu time      0.0369: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time     22.9558: real time     23.2772

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.6456523E-02  (-0.6162042E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9670912 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.122503      0.000000     -3.187013 electrons x Angstroem
 Tr[quadrupol]     -4067.621487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323108 eV
 added-field ion interaction         45.727867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15415E+00    rms(broyden)= 0.15415E+00
  rms(prec ) = 0.16429E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0852
  3.6183  3.1517  3.1517  1.8544  1.8544  2.0349  2.0349  2.0805  1.9098  1.2623
  1.2623  1.5922  1.5922  0.9966  0.9966  1.2837  1.2587  1.2587  0.7136  0.7136
  0.0161  0.1296  0.1296  0.7305  0.7305  0.2796  0.2796  0.8652  0.8652  0.8247
  0.8247  0.2603  0.4168  0.4168  0.6037  0.6037  0.6238  0.3856  0.5208  0.5208
  0.4328  0.4978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.64874604
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220164.73822786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47993821
  PAW double counting   =     21561.93067065   -21611.56161170
  entropy T*S    EENTRO =        -0.17456440
  eigenvalues    EBANDS =     -3117.58615462
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.39152978 eV

  energy without entropy =     -470.21696538  energy(sigma->0) =     -470.30424758


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




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


    POTLOK:  cpu time      0.3067: real time      0.3092
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     21.0275: real time     21.2243
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9408: real time      0.9487
    MIXING:  cpu time      0.0340: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time     22.3148: real time     22.5223

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) : 0.5307808E-02  (-0.7642420E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9666106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.125220      0.000000     -3.194729 electrons x Angstroem
 Tr[quadrupol]     -4070.197217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.324674 eV
 added-field ion interaction         45.838572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12512E+00    rms(broyden)= 0.12512E+00
  rms(prec ) = 0.13509E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1093
  4.3278  2.8897  2.7694  2.7694  1.9985  1.9985  2.0860  2.0860  1.9150  1.5867
  1.5867  1.2445  1.2445  1.3051  1.3051  1.0139  1.0139  0.7922  0.7922  1.1123
  0.9993  0.9993  0.0242  0.1189  0.1189  0.2656  0.2656  0.8452  0.8452  0.2303
  0.4790  0.4790  0.8134  0.6990  0.6990  0.5390  0.5390  0.6405  0.5402  0.4646
  0.4646  0.3857  0.4064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.75788435
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220172.40949551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46987212
  PAW double counting   =     21560.20396216   -21609.83290051
  entropy T*S    EENTRO =        -0.17543684
  eigenvalues    EBANDS =     -3110.00978165
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.38622197 eV

  energy without entropy =     -470.21078513  energy(sigma->0) =     -470.29850355


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




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


    POTLOK:  cpu time      0.3036: real time      0.3073
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     20.5017: real time     20.6902
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9424: real time      0.9501
    MIXING:  cpu time      0.0344: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time     21.7896: real time     21.9898

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.5127799E-02  (-0.3634473E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9606371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.128786      0.000000     -3.204854 electrons x Angstroem
 Tr[quadrupol]     -4072.738453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.326736 eV
 added-field ion interaction         45.983844 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16026E+00    rms(broyden)= 0.16026E+00
  rms(prec ) = 0.17651E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1252
  3.7197  3.4099  3.1690  2.1620  2.1620  2.4693  2.4693  2.1504  1.9165  1.2040
  1.2040  1.5767  1.5767  1.4986  1.4986  1.0467  1.0467  0.7579  0.7579  1.0517
  1.0517  0.2325  0.2325  0.0189  0.1201  0.1201  0.8915  0.8915  0.6547  0.6547
  0.6121  0.6121  0.8144  0.7526  0.7526  0.6843  0.6843  0.3808  0.3808  0.5314
  0.3492  0.4216  0.4216  0.3946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.90109527
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220180.98405885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46948317
  PAW double counting   =     21560.54047599   -21610.16942897
  entropy T*S    EENTRO =        -0.18677562
  eigenvalues    EBANDS =     -3101.57181467
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.39134977 eV

  energy without entropy =     -470.20457415  energy(sigma->0) =     -470.29796196


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




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


    POTLOK:  cpu time      0.3067: real time      0.3087
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     20.5876: real time     20.7780
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9434: real time      0.9514
    MIXING:  cpu time      0.0350: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time     21.8792: real time     22.0803

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.8391947E-02  (-0.2206608E-02)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9641629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.132296      0.000000     -3.214820 electrons x Angstroem
 Tr[quadrupol]     -4073.541777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.328771 eV
 added-field ion interaction         46.126835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81933E-01    rms(broyden)= 0.81932E-01
  rms(prec ) = 0.94771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0916
  3.6482  3.3576  2.0562  2.0562  2.5326  2.0279  2.0279  2.1225  1.2285  1.2285
  1.6862  1.6862  0.8509  0.8509  1.3093  1.3093  1.1705  1.1705  0.8877  0.8877
  0.9651  0.9651  0.0209  0.4156  0.4156  0.1080  0.1509  0.2082  0.2082  0.7226
  0.7226  0.6645  0.6645  0.5635  0.5635  0.5064  0.5064  0.2976  0.3571  0.5446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.04205122
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220178.52556759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46475558
  PAW double counting   =     21560.50753393   -21610.13653022
  entropy T*S    EENTRO =        -0.18236515
  eigenvalues    EBANDS =     -3104.16250949
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.38295782 eV

  energy without entropy =     -470.20059267  energy(sigma->0) =     -470.29177525


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




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


    POTLOK:  cpu time      0.3052: real time      0.3073
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     18.9003: real time     19.0709
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9362: real time      0.9443
    MIXING:  cpu time      0.0315: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     20.1791: real time     20.3602

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1580956E-02  (-0.2924821E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9625416 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.134511      0.000000     -3.221107 electrons x Angstroem
 Tr[quadrupol]     -4075.090483

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.330058 eV
 added-field ion interaction         46.217046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10374E+00    rms(broyden)= 0.10374E+00
  rms(prec ) = 0.11851E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1369
  6.5042  1.9689  1.9689  2.5495  2.5495  1.9442  1.9442  2.0754  1.9444  1.2002
  1.2002  1.4277  1.4277  0.7846  0.7846  1.3023  1.3023  1.0615  1.0615  0.9076
  0.9076  1.0145  1.0145  0.0215  0.1007  0.2198  0.2198  0.1506  0.3945  0.3945
  0.7302  0.7302  0.7027  0.7027  0.5786  0.5786  0.6339  0.4623  0.4623  0.3336
  0.3498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.13097495
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220182.62879350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.46740908
  PAW double counting   =     21560.66854807   -21610.29887223
  entropy T*S    EENTRO =        -0.18610767
  eigenvalues    EBANDS =     -3100.14737138
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.38453878 eV

  energy without entropy =     -470.19843111  energy(sigma->0) =     -470.29148495


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




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


    POTLOK:  cpu time      0.3032: real time      0.3052
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     19.6039: real time     19.7771
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9388: real time      0.9477
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     20.8848: real time     21.0692

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.4707182E-02  (-0.4642909E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9649578 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.135809      0.000000     -3.224793 electrons x Angstroem
 Tr[quadrupol]     -4077.051394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.330814 eV
 added-field ion interaction         46.269931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70641E-01    rms(broyden)= 0.70641E-01
  rms(prec ) = 0.82697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1999
  8.7095  2.0427  2.0427  2.5580  2.5580  2.1009  1.8246  1.8246  1.9874  1.8131
  1.8131  1.1691  1.1691  0.7865  0.7865  1.3308  1.2239  1.2239  0.9020  0.9020
  0.9792  0.9792  1.0241  0.0207  0.1050  0.1457  0.2242  0.2242  0.8545  0.8545
  0.4107  0.4107  0.7091  0.7091  0.5980  0.5980  0.5050  0.5050  0.5981  0.3231
  0.4238  0.4238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.18310438
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220188.95672650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47530840
  PAW double counting   =     21561.47099569   -21611.10230275
  entropy T*S    EENTRO =        -0.18134976
  eigenvalues    EBANDS =     -3093.87853497
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37983160 eV

  energy without entropy =     -470.19848184  energy(sigma->0) =     -470.28915672


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




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


    POTLOK:  cpu time      0.3050: real time      0.3070
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     19.8812: real time     20.0667
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9509: real time      0.9589
    MIXING:  cpu time      0.0338: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     21.1769: real time     21.3726

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.3569806E-02  (-0.2062224E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9679093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.134775      0.000000     -3.221857 electrons x Angstroem
 Tr[quadrupol]     -4079.427337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.330212 eV
 added-field ion interaction         46.227804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47671E-01    rms(broyden)= 0.47671E-01
  rms(prec ) = 0.55438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1996
  9.2081  1.9089  1.9089  2.5447  2.5447  2.0507  2.0507  1.9536  1.9536  1.6349
  1.6349  1.2343  1.2343  1.3453  1.3453  0.7505  0.7505  1.3318  0.9063  0.9063
  0.9416  0.9416  1.0016  1.0016  0.0213  0.0500  0.9025  0.5090  0.5090  0.2481
  0.2481  0.1918  0.7297  0.7297  0.3978  0.3978  0.3064  0.5989  0.5989  0.5154
  0.5154  0.4236  0.6062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.14157963
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220197.73756514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.47969781
  PAW double counting   =     21561.41960754   -21611.05172001
  entropy T*S    EENTRO =        -0.17434110
  eigenvalues    EBANDS =     -3085.06319442
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37626179 eV

  energy without entropy =     -470.20192069  energy(sigma->0) =     -470.28909124


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




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


    POTLOK:  cpu time      0.3027: real time      0.3048
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     21.2724: real time     21.4592
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.9363: real time      0.9454
    MIXING:  cpu time      0.0364: real time      0.0366
    --------------------------------------------
      LOOP:  cpu time     22.5543: real time     22.7526

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.1775145E-02  (-0.8303532E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9709241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.133879      0.000000     -3.219314 electrons x Angstroem
 Tr[quadrupol]     -4080.412674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.329691 eV
 added-field ion interaction         46.191314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30568E-01    rms(broyden)= 0.30568E-01
  rms(prec ) = 0.34607E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2052
  9.0909  2.0118  2.0118  2.5310  2.5310  2.0884  2.0884  2.0596  2.0596  1.4501
  1.4501  1.5875  1.5875  0.9247  0.9247  1.2105  1.2105  1.2892  0.9623  0.9623
  1.0218  1.0218  0.9007  0.9007  0.9741  0.0212  0.6482  0.6482  0.0944  0.1594
  0.3087  0.3087  0.2888  0.2888  0.3070  0.3070  0.7257  0.7257  0.4838  0.4838
  0.5956  0.5956  0.5941  0.5941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       118.10561051
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220200.28940233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48162373
  PAW double counting   =     21561.94073816   -21611.57298141
  entropy T*S    EENTRO =        -0.16757737
  eigenvalues    EBANDS =     -3082.48217185
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37448665 eV

  energy without entropy =     -470.20690928  energy(sigma->0) =     -470.29069796


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.3039: real time      0.3069
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     20.3218: real time     20.5147
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9412: real time      0.9488
    MIXING:  cpu time      0.0490: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time     21.6224: real time     21.8262

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.1376936E-02  (-0.9293033E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9755986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.131097      0.000000     -3.211413 electrons x Angstroem
 Tr[quadrupol]     -4081.367075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.328074 eV
 added-field ion interaction         46.077956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21188E-01    rms(broyden)= 0.21187E-01
  rms(prec ) = 0.23231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1526
  6.6050  2.6524  2.4043  1.9867  1.9867  2.0496  2.0496  2.0723  2.0723  1.8787
  1.7049  1.0669  1.0669  0.8993  0.8993  0.7768  0.7768  1.0737  1.0737  0.8805
  0.8805  0.9825  0.9825  0.9807  0.2357  0.2357  0.0196  0.0619  0.1295  0.7847
  0.6715  0.6298  0.6298  0.5605  0.5605  0.2199  0.3464  0.3464  0.4348  0.4348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.99386819
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220202.71745890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.48712992
  PAW double counting   =     21562.94070735   -21612.57397499
  entropy T*S    EENTRO =        -0.15464171
  eigenvalues    EBANDS =     -3079.95841347
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37310971 eV

  energy without entropy =     -470.21846800  energy(sigma->0) =     -470.29578885


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.3034: real time      0.3054
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     19.3347: real time     19.5109
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9386: real time      0.9464
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time     20.6136: real time     20.7999

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.4875428E-03  (-0.3025933E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9764036 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.128592      0.000000     -3.204301 electrons x Angstroem
 Tr[quadrupol]     -4082.214954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.326623 eV
 added-field ion interaction         45.975916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13249E-01    rms(broyden)= 0.13249E-01
  rms(prec ) = 0.17102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1935
  6.5803  2.7220  2.3566  2.3566  2.4007  2.2510  1.9384  1.9384  2.0001  2.0001
  1.7595  1.1671  1.1671  0.8727  0.8727  1.3819  0.9342  0.9342  1.1527  1.1527
  0.8800  0.8800  0.9852  0.9852  0.0146  0.8407  0.0807  0.1345  0.6409  0.6409
  0.3264  0.3264  0.4926  0.4926  0.2718  0.6888  0.6299  0.4081  0.4081  0.4334
  0.4334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.89328046
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220205.33344151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49250644
  PAW double counting   =     21563.63938988   -21613.27341966
  entropy T*S    EENTRO =        -0.15419173
  eigenvalues    EBANDS =     -3077.24641995
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37262217 eV

  energy without entropy =     -470.21843044  energy(sigma->0) =     -470.29552630


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.3038: real time      0.3062
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     20.1668: real time     20.3655
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9474: real time      0.9554
    MIXING:  cpu time      0.0322: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     21.4566: real time     21.6660

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.6598351E-04  (-0.3738156E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9785959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.125426      0.000000     -3.195312 electrons x Angstroem
 Tr[quadrupol]     -4084.073644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.324793 eV
 added-field ion interaction         45.846941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30436E-01    rms(broyden)= 0.30436E-01
  rms(prec ) = 0.36896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2231
  6.5210  2.9294  2.9294  2.9707  2.5369  2.2567  2.0071  2.0071  1.7710  1.7710
  1.7245  1.2591  1.2591  0.8739  0.8739  1.4494  0.9113  0.9113  0.9770  0.9770
  1.1187  1.1187  1.0600  1.0600  0.0150  0.0986  0.0986  0.3324  0.3324  0.8416
  0.7612  0.7612  0.2375  0.6430  0.6430  0.5250  0.5250  0.6410  0.3865  0.3865
  0.4343  0.4343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.76613532
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220209.19392732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49730712
  PAW double counting   =     21564.26673111   -21613.90202484
  entropy T*S    EENTRO =        -0.14715960
  eigenvalues    EBANDS =     -3073.26942384
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37268815 eV

  energy without entropy =     -470.22552856  energy(sigma->0) =     -470.29910835


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.3032: real time      0.3053
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     20.6892: real time     20.9056
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.9439: real time      0.9520
    MIXING:  cpu time      0.0337: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time     21.9768: real time     22.2038

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.7090741E-04  (-0.9391789E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9786977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.122513      0.000000     -3.187043 electrons x Angstroem
 Tr[quadrupol]     -4085.464448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323114 eV
 added-field ion interaction         45.728284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37189E-01    rms(broyden)= 0.37189E-01
  rms(prec ) = 0.43670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2285
  6.5718  3.6115  2.7467  2.7467  2.5918  2.2346  1.9908  1.9908  1.8015  1.8015
  1.7130  1.7130  0.8783  0.8783  1.1731  1.1731  1.1985  1.1985  0.9111  0.9111
  1.1325  1.1325  0.9190  0.9190  0.0161  0.0718  0.1251  0.8057  0.8057  0.3312
  0.3312  0.8657  0.2388  0.3845  0.3845  0.4259  0.4259  0.5458  0.5458  0.6279
  0.6279  0.6329  0.6954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.64915673
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220210.52146920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50145586
  PAW double counting   =     21565.10982729   -21614.74545980
  entropy T*S    EENTRO =        -0.14581846
  eigenvalues    EBANDS =     -3071.82998357
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37261724 eV

  energy without entropy =     -470.22679879  energy(sigma->0) =     -470.29970802


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.3046: real time      0.3069
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     20.8054: real time     21.0160
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9464: real time      0.9559
    MIXING:  cpu time      0.0337: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     22.0970: real time     22.3200

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.6715338E-03  (-0.1304644E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9795599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.120217      0.000000     -3.180525 electrons x Angstroem
 Tr[quadrupol]     -4086.552861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321794 eV
 added-field ion interaction         45.634767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48435E-01    rms(broyden)= 0.48435E-01
  rms(prec ) = 0.55435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2688
  6.4809  5.2311  2.5098  2.5098  2.5074  2.5074  2.0230  2.0230  1.8074  1.8074
  1.9079  1.9079  0.9138  0.9138  1.4670  1.1448  1.1448  0.9564  0.9564  1.1131
  1.1131  0.9398  0.9398  1.0701  1.0701  0.0171  0.0900  0.1114  0.8284  0.8284
  0.3218  0.3218  0.8614  0.2385  0.3752  0.3752  0.4198  0.4198  0.5505  0.5505
  0.6261  0.6261  0.6491  0.6491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.55696060
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220212.31206320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50154175
  PAW double counting   =     21565.15171607   -21614.78660786
  entropy T*S    EENTRO =        -0.14305513
  eigenvalues    EBANDS =     -3069.95145491
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37328878 eV

  energy without entropy =     -470.23023365  energy(sigma->0) =     -470.30176121


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.3052: real time      0.3072
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     20.7706: real time     21.5091
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.9371: real time      0.9640
    MIXING:  cpu time      0.0353: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time     22.0548: real time     22.8226

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.3331412E-02  (-0.4572993E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9820617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.114430      0.000000     -3.164094 electrons x Angstroem
 Tr[quadrupol]     -4088.514926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318477 eV
 added-field ion interaction         45.399013 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71165E-01    rms(broyden)= 0.71165E-01
  rms(prec ) = 0.80552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2280
  6.4328  3.8994  2.6924  2.1758  2.1758  2.3214  2.0713  2.0713  1.7785  1.7785
  1.7520  1.7520  1.5152  0.9549  0.9549  1.0374  1.0374  1.0779  1.0779  0.8034
  0.8034  0.0245  0.0570  0.5754  0.5754  0.2558  0.2558  0.8169  0.8169  0.2294
  0.3180  0.3180  0.7024  0.7024  0.6980  0.5810  0.5810  0.4094  0.4773  0.5603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.32452243
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220216.14708822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49856947
  PAW double counting   =     21564.65564495   -21614.28870564
  entropy T*S    EENTRO =        -0.13526770
  eigenvalues    EBANDS =     -3065.89396938
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37662019 eV

  energy without entropy =     -470.24135249  energy(sigma->0) =     -470.30898634


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.3059: real time      0.3083
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time     20.4300: real time     20.6128
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9445: real time      0.9521
    MIXING:  cpu time      0.0316: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     21.7213: real time     21.9146

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.3575214E-02  (-0.3431054E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9816250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.112687      0.000000     -3.159144 electrons x Angstroem
 Tr[quadrupol]     -4089.550474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.317482 eV
 added-field ion interaction         45.327990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52474E-01    rms(broyden)= 0.52474E-01
  rms(prec ) = 0.61957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2644
  7.3414  4.3314  2.5902  2.5902  1.9669  1.9669  2.1126  2.1126  1.9259  1.8186
  1.8186  1.6828  1.4591  1.3558  0.6522  0.6522  0.9341  0.9341  0.7936  0.7936
  0.9983  0.9983  1.0909  1.0909  0.0181  0.0559  0.2050  0.2050  0.3767  0.3767
  0.2592  0.8308  0.8308  0.6847  0.6847  0.4244  0.4415  0.5893  0.5893  0.5509
  0.7066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.25449522
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220218.97659766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49646621
  PAW double counting   =     21564.22384001   -21613.85617337
  entropy T*S    EENTRO =        -0.13871138
  eigenvalues    EBANDS =     -3062.98603792
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37304498 eV

  energy without entropy =     -470.23433360  energy(sigma->0) =     -470.30368929


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.3037: real time      0.3064
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     19.8150: real time     20.0172
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.9344: real time      0.9424
    MIXING:  cpu time      0.0324: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     21.0923: real time     21.3054

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.1491995E-02  (-0.1528729E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9816127 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.107637      0.000000     -3.144807 electrons x Angstroem
 Tr[quadrupol]     -4090.508007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.314607 eV
 added-field ion interaction         45.122279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42841E-01    rms(broyden)= 0.42841E-01
  rms(prec ) = 0.53162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2885
  7.5978  4.1872  2.9740  2.6572  2.0734  2.0734  2.1797  2.1797  2.0406  1.9277
  1.6265  1.6265  1.5725  1.5725  0.8495  0.8495  1.2239  0.9841  0.9841  1.0162
  1.0162  0.7671  0.7671  0.9748  0.9748  0.0135  0.0368  0.2207  0.2207  0.3881
  0.3881  0.2945  0.2945  0.7688  0.7688  0.4198  0.5497  0.5497  0.7204  0.5521
  0.6184  0.6184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       117.05165889
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220221.32382700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.49900887
  PAW double counting   =     21564.05020625   -21613.68289716
  entropy T*S    EENTRO =        -0.13994655
  eigenvalues    EBANDS =     -3060.43543019
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37155298 eV

  energy without entropy =     -470.23160643  energy(sigma->0) =     -470.30157971


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.3047: real time      0.3067
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     20.2296: real time     20.4325
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9447: real time      0.9541
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     21.5182: real time     21.7329

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.1112020E-02  (-0.3589537E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9805898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.104115      0.000000     -3.134808 electrons x Angstroem
 Tr[quadrupol]     -4090.933828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.312609 eV
 added-field ion interaction         44.978814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35766E-01    rms(broyden)= 0.35766E-01
  rms(prec ) = 0.44883E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3135
  8.1392  5.3308  2.9643  2.6238  2.3482  2.1365  2.1365  1.8387  1.8387  1.9516
  1.6633  1.6633  1.5507  1.5507  0.7501  0.7501  1.0025  1.0025  1.1821  0.9758
  0.9758  1.1032  1.0377  0.0288  0.0403  0.7954  0.7954  0.2058  0.2058  0.6723
  0.6723  0.7758  0.7758  0.2940  0.3855  0.3855  0.3507  0.5082  0.5082  0.5658
  0.5658  0.6911  0.7422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.91019167
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220222.45713578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50159360
  PAW double counting   =     21563.93192482   -21613.56488385
  entropy T*S    EENTRO =        -0.14281674
  eigenvalues    EBANDS =     -3059.15898859
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37044096 eV

  energy without entropy =     -470.22762423  energy(sigma->0) =     -470.29903259


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.3056: real time      0.3080
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     20.3016: real time     20.4867
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9453: real time      0.9533
    MIXING:  cpu time      0.0337: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time     21.5917: real time     21.7875

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.9232168E-03  (-0.1365283E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9797538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.099392      0.000000     -3.121396 electrons x Angstroem
 Tr[quadrupol]     -4091.370733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309940 eV
 added-field ion interaction         44.786374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31528E-01    rms(broyden)= 0.31528E-01
  rms(prec ) = 0.39355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3558
  9.7598  5.1686  2.9886  2.6184  2.5412  2.1167  2.1167  1.8303  1.8303  1.7740
  1.7740  1.3016  1.3016  1.6861  1.5182  1.5182  0.7145  0.7145  1.2174  1.2174
  0.0193  0.0716  0.1716  0.1716  0.9706  0.9706  0.8010  0.8010  0.2773  0.3984
  0.3984  0.9679  0.8618  0.8618  0.7968  0.7968  0.3889  0.6944  0.6944  0.4365
  0.5801  0.5801  0.6720  0.5661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.72042110
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220223.87474684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50063098
  PAW double counting   =     21563.42424046   -21613.05678474
  entropy T*S    EENTRO =        -0.14495585
  eigenvalues    EBANDS =     -3057.54799677
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36951774 eV

  energy without entropy =     -470.22456189  energy(sigma->0) =     -470.29703982


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.3051: real time      0.3074
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     20.7120: real time     20.8899
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.9420: real time      0.9511
    MIXING:  cpu time      0.0363: real time      0.0366
    --------------------------------------------
      LOOP:  cpu time     22.0019: real time     22.1914

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1236067E-02  (-0.3746102E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9788716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.091520      0.000000     -3.099046 electrons x Angstroem
 Tr[quadrupol]     -4092.084176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305517 eV
 added-field ion interaction         44.465693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24756E-01    rms(broyden)= 0.24756E-01
  rms(prec ) = 0.31180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3464
  9.7110  4.0827  2.7109  2.3445  2.3445  2.1269  2.0360  2.0360  1.5923  1.5923
  1.2223  1.2223  1.6218  1.6218  1.4898  0.0161  0.0421  1.2386  1.1384  1.1384
  0.8437  0.8437  0.1526  0.9126  0.9126  0.9294  0.2483  0.7529  0.7529  0.3185
  0.5827  0.5827  0.4710  0.4710  0.4101  0.4880  0.7928  0.6983  0.6983  0.6650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.40416269
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220225.53893182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50090216
  PAW double counting   =     21563.43668353   -21613.06946023
  entropy T*S    EENTRO =        -0.14770202
  eigenvalues    EBANDS =     -3055.56360990
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36828168 eV

  energy without entropy =     -470.22057966  energy(sigma->0) =     -470.29443067


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.3077: real time      0.3098
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     19.9575: real time     20.1357
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9557: real time      0.9637
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time     21.2602: real time     21.4489

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.5252109E-03  (-0.1590894E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9786089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.085992      0.000000     -3.083353 electrons x Angstroem
 Tr[quadrupol]     -4092.133726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302431 eV
 added-field ion interaction         44.240533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25458E-01    rms(broyden)= 0.25458E-01
  rms(prec ) = 0.31128E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3791
 10.4896  4.1735  2.7710  2.3499  2.3499  2.2476  2.2476  2.1088  1.6646  1.6646
  1.2298  1.2298  1.5694  1.5694  1.5697  0.0166  0.0420  1.2446  0.8177  0.8177
  1.1554  1.1554  1.0602  1.0602  0.1511  0.4776  0.4776  0.2576  0.3293  0.4665
  0.4665  0.4240  0.7815  0.7815  0.8037  0.8037  0.8423  0.7542  0.7542  0.6772
  0.6883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.18208855
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220224.84928965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50232140
  PAW double counting   =     21563.64966917   -21613.28274114
  entropy T*S    EENTRO =        -0.14805555
  eigenvalues    EBANDS =     -3056.03142316
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36775647 eV

  energy without entropy =     -470.21970092  energy(sigma->0) =     -470.29372869


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.3077: real time      0.3098
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time     20.2067: real time     20.3890
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9488: real time      0.9567
    MIXING:  cpu time      0.0327: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     21.5143: real time     21.7071

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.9696951E-03  (-0.2506027E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9773357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.080172      0.000000     -3.066827 electrons x Angstroem
 Tr[quadrupol]     -4092.361590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299198 eV
 added-field ion interaction         44.003403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17995E-01    rms(broyden)= 0.17995E-01
  rms(prec ) = 0.21905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4361
 11.1621  5.4090  3.2655  2.4224  2.4224  2.2516  2.2516  2.0623  1.6652  1.6652
  1.1945  1.1945  1.6027  1.6027  1.5833  1.4796  1.4796  0.0124  0.0416  0.8079
  0.8079  0.1476  1.0489  1.0489  0.2737  0.2737  1.0230  0.4701  0.4701  0.7495
  0.7495  0.4142  0.9484  0.7714  0.7714  0.5173  0.6347  0.6347  0.7850  0.7850
  0.7382  0.6754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.94819165
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220225.08699485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50465346
  PAW double counting   =     21563.91264545   -21613.54582976
  entropy T*S    EENTRO =        -0.15135802
  eigenvalues    EBANDS =     -3055.55776861
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36678677 eV

  energy without entropy =     -470.21542875  energy(sigma->0) =     -470.29110776


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.3083: real time      0.3106
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     19.9688: real time     20.1458
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.9486: real time      0.9564
    MIXING:  cpu time      0.0331: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     21.2653: real time     21.4526

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.7017031E-03  (-0.2520254E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9765987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.074469      0.000000     -3.050637 electrons x Angstroem
 Tr[quadrupol]     -4092.806947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.296047 eV
 added-field ion interaction         43.771115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12121E-01    rms(broyden)= 0.12121E-01
  rms(prec ) = 0.15080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4418
 11.5097  5.5751  3.1439  2.5267  2.5267  2.3460  2.3460  2.0246  1.6736  1.6736
  1.1638  1.1638  1.7621  1.6120  1.6120  1.4517  1.4517  0.0144  0.0384  0.8381
  0.8381  0.1360  0.2713  0.2713  0.4668  0.4668  0.4190  0.8570  0.8570  0.7399
  0.7399  1.0084  1.0084  0.9782  0.9782  0.7799  0.7799  0.6066  0.6066  0.6136
  0.6136  0.7546  0.7546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.71905453
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220226.32021706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50767346
  PAW double counting   =     21564.07780223   -21613.71103970
  entropy T*S    EENTRO =        -0.15354009
  eigenvalues    EBANDS =     -3054.09549234
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36608507 eV

  energy without entropy =     -470.21254498  energy(sigma->0) =     -470.28931502


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.3076: real time      0.3096
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     19.2970: real time     19.4658
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9491: real time      0.9568
    MIXING:  cpu time      0.0336: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     20.5935: real time     20.7727

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.2435152E-03  (-0.4977804E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9764378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.071597      0.000000     -3.042483 electrons x Angstroem
 Tr[quadrupol]     -4093.126958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.294467 eV
 added-field ion interaction         43.654114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10459E-01    rms(broyden)= 0.10459E-01
  rms(prec ) = 0.13409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4818
 12.6868  5.7117  3.1316  2.5623  2.5623  2.3537  2.3537  2.0833  1.2872  1.2872
  1.5914  1.5914  1.8118  1.8118  1.7801  1.4710  1.4710  0.0211  0.0411  0.8119
  0.8119  0.1545  1.1777  0.8757  0.8757  1.0406  1.0406  1.0013  1.0013  0.2681
  0.2681  0.7284  0.7284  0.4353  0.4353  0.6177  0.6177  0.4677  0.7586  0.7586
  0.6178  0.6178  0.6690  0.8068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.60363390
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220227.56881249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50935391
  PAW double counting   =     21563.97766495   -21613.61075460
  entropy T*S    EENTRO =        -0.15393447
  eigenvalues    EBANDS =     -3052.73266666
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36584155 eV

  energy without entropy =     -470.21190709  energy(sigma->0) =     -470.28887432


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.3093: real time      0.3113
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     19.5001: real time     19.6796
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9469: real time      0.9546
    MIXING:  cpu time      0.0351: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time     20.7966: real time     20.9862

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.5183786E-03  (-0.5346002E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9761499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063595      0.000000     -3.019763 electrons x Angstroem
 Tr[quadrupol]     -4093.842474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.290085 eV
 added-field ion interaction         43.328122 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90431E-02    rms(broyden)= 0.90431E-02
  rms(prec ) = 0.11680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5315
 13.2112  4.4717  4.4717  2.5441  2.3167  2.3167  2.1579  2.1579  1.6290  1.6290
  1.8247  1.5623  1.5623  1.3934  1.2863  1.2863  0.8970  0.8970  1.0779  1.0779
  0.0473  0.0211  0.8206  0.8206  0.1919  0.4042  0.4042  0.2256  0.2757  1.0020
  1.0020  0.4780  0.6484  0.6484  0.6075  0.7491  0.7491  0.7234  0.8344  0.8344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.28202347
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220230.59080664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51097504
  PAW double counting   =     21563.63438148   -21613.26710334
  entropy T*S    EENTRO =        -0.15434617
  eigenvalues    EBANDS =     -3049.39012092
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36532318 eV

  energy without entropy =     -470.21097701  energy(sigma->0) =     -470.28815009


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.3091: real time      0.3112
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     21.0156: real time     21.2085
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9533: real time      0.9612
    MIXING:  cpu time      0.0314: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time     22.3159: real time     22.5190

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.6225345E-03  (-0.9222493E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9754198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.053883      0.000000     -2.992187 electrons x Angstroem
 Tr[quadrupol]     -4094.487482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.284812 eV
 added-field ion interaction         42.932468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51494E-02    rms(broyden)= 0.51494E-02
  rms(prec ) = 0.66883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6242
 15.3006  6.6531  3.5412  2.9236  2.3296  2.3296  1.7110  1.7110  2.1468  2.0690
  1.9076  1.6838  1.6838  1.4103  1.4103  0.0188  0.0475  0.8831  0.8831  1.2418
  1.2418  0.2085  0.2085  0.2743  0.4110  0.4110  1.0207  1.0207  0.8250  0.8250
  0.4776  0.9320  0.9320  0.6096  0.6765  0.6765  0.8466  0.8466  0.7140  0.7140
  0.8356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.89164293
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220233.27986808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51144792
  PAW double counting   =     21563.37854370   -21613.01123537
  entropy T*S    EENTRO =        -0.15615418
  eigenvalues    EBANDS =     -3046.30875147
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36470064 eV

  energy without entropy =     -470.20854646  energy(sigma->0) =     -470.28662355


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.3088: real time      0.3111
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     19.2052: real time     19.3756
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9573: real time      0.9662
    MIXING:  cpu time      0.0322: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     20.5097: real time     20.6917

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3975797E-03  (-0.3402388E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9753361 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.046671      0.000000     -2.971711 electrons x Angstroem
 Tr[quadrupol]     -4094.867651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.280927 eV
 added-field ion interaction         42.638674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42420E-02    rms(broyden)= 0.42420E-02
  rms(prec ) = 0.57079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7154
 18.2638  6.9499  3.8885  3.2352  2.3414  2.3414  2.1557  2.1557  1.7355  1.7355
  1.9832  1.7465  1.7465  1.4586  1.4586  0.9081  0.9081  0.0326  0.0461  1.2332
  1.2332  0.2304  0.2304  0.2376  0.4156  0.4156  1.0579  1.0579  0.8612  0.8612
  0.4703  0.9914  0.9914  0.5542  0.6774  0.6774  0.7863  0.7863  0.8372  0.8372
  0.8003  0.7116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.60173392
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220234.94472535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51211710
  PAW double counting   =     21563.37727023   -21613.00988399
  entropy T*S    EENTRO =        -0.15632707
  eigenvalues    EBANDS =     -3044.35416180
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36430306 eV

  energy without entropy =     -470.20797599  energy(sigma->0) =     -470.28613953


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.3094: real time      0.3118
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     18.4957: real time     18.6655
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9436: real time      0.9515
    MIXING:  cpu time      0.0324: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     19.7872: real time     19.9674

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3433118E-03  (-0.3255719E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9753384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038798      0.000000     -2.949358 electrons x Angstroem
 Tr[quadrupol]     -4095.305658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276716 eV
 added-field ion interaction         42.317941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40066E-02    rms(broyden)= 0.40066E-02
  rms(prec ) = 0.54605E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8085
 22.3115  6.9486  3.8902  3.5652  2.3493  2.3493  2.1400  2.1400  1.9469  1.8819
  1.8819  1.7173  1.7173  1.4638  1.4638  1.2469  1.2469  0.9354  0.9354  0.0430
  0.0430  1.0492  1.0492  0.2322  0.2322  0.2380  0.4048  0.4048  1.1726  1.1726
  0.8097  0.8097  0.4728  0.5539  0.6894  0.6894  0.8354  0.8354  0.7588  0.7588
  0.8352  0.8352  0.7103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.28521168
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.46870524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51358070
  PAW double counting   =     21563.67904716   -21613.31184070
  entropy T*S    EENTRO =        -0.15638957
  eigenvalues    EBANDS =     -3042.51453768
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36395975 eV

  energy without entropy =     -470.20757018  energy(sigma->0) =     -470.28576496


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.3110: real time      0.3131
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     17.9439: real time     18.1038
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.0736: real time      2.1216
    MIXING:  cpu time      0.0332: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     20.3674: real time     20.5783

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.2870449E-03  (-0.1857279E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9753408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032566      0.000000     -2.931665 electrons x Angstroem
 Tr[quadrupol]     -4095.479564

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273406 eV
 added-field ion interaction         42.064086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39651E-02    rms(broyden)= 0.39651E-02
  rms(prec ) = 0.53460E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8491
 23.5919  6.9735  4.5510  3.1684  2.3077  2.3077  1.9864  1.9864  2.1699  2.1699
  1.6079  1.6079  1.9554  1.8683  1.8683  1.4191  1.4191  0.8805  0.8805  0.0443
  0.0443  1.0836  1.0836  1.2312  0.2383  0.2383  0.2391  0.4412  0.4412  0.8375
  0.8375  1.0756  0.4777  0.5703  0.6994  0.6994  0.7407  0.7407  0.8527  0.8527
  0.8182  0.8182  0.7679  0.7679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.03466660
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.65737614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51540902
  PAW double counting   =     21564.10214300   -21613.73529828
  entropy T*S    EENTRO =        -0.15638901
  eigenvalues    EBANDS =     -3042.07650181
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36367270 eV

  energy without entropy =     -470.20728370  energy(sigma->0) =     -470.28547820


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.3108: real time      0.3171
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     18.3161: real time     18.4806
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9586: real time      0.9689
    MIXING:  cpu time      0.0349: real time      0.0351
    --------------------------------------------
      LOOP:  cpu time     19.6267: real time     19.8080

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2625931E-03  (-0.3182116E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9753799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027011      0.000000     -2.915894 electrons x Angstroem
 Tr[quadrupol]     -4095.500234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270473 eV
 added-field ion interaction         41.837791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39031E-02    rms(broyden)= 0.39031E-02
  rms(prec ) = 0.52814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8050
 19.0467  6.8507  3.6978  3.6978  2.4542  2.4542  2.2129  2.1006  2.0141  2.0141
  1.8051  1.8051  1.6714  1.6714  1.3547  1.3547  0.8467  0.8467  0.0450  0.0836
  0.2209  0.2209  1.0414  1.0414  0.3027  0.3985  0.3985  0.9889  0.9889  0.9483
  0.9483  0.7510  0.7510  0.5835  0.8796  0.8093  0.8093  0.6957  0.6957  0.6973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.81130494
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.00415735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51666895
  PAW double counting   =     21564.42367853   -21614.05709418
  entropy T*S    EENTRO =        -0.15622298
  eigenvalues    EBANDS =     -3042.50726192
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36341011 eV

  energy without entropy =     -470.20718713  energy(sigma->0) =     -470.28529862


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.3121: real time      0.3144
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     16.3755: real time     16.5624
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9517: real time      0.9594
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     17.6782: real time     17.8753

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1584366E-03  (-0.1558299E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9753392 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023947      0.000000     -2.907194 electrons x Angstroem
 Tr[quadrupol]     -4095.405674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268861 eV
 added-field ion interaction         41.712961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37552E-02    rms(broyden)= 0.37552E-02
  rms(prec ) = 0.50105E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7939
 19.0199  7.2305  3.4651  3.4651  2.5875  2.5875  2.3996  2.0447  2.0447  1.7420
  1.7420  1.7926  1.7926  1.6942  0.7398  0.7398  1.1150  1.1150  0.0442  0.0943
  1.3253  1.3253  1.2450  1.2450  0.2444  0.2444  0.2911  0.4059  0.4059  0.7853
  0.7853  0.5460  0.6826  0.6826  0.6972  0.8067  0.8067  0.9076  0.9076  0.8778
  0.8778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.68808691
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.31100667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51669986
  PAW double counting   =     21564.43207353   -21614.06555577
  entropy T*S    EENTRO =        -0.15622523
  eigenvalues    EBANDS =     -3043.07699821
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36325167 eV

  energy without entropy =     -470.20702644  energy(sigma->0) =     -470.28513906


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.3137: real time      0.3158
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     15.3402: real time     15.4725
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9510: real time      0.9597
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     16.6443: real time     16.7877

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.3484276E-04  (-0.1103660E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9752023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022397      0.000000     -2.902792 electrons x Angstroem
 Tr[quadrupol]     -4095.438529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268048 eV
 added-field ion interaction         41.649804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32298E-02    rms(broyden)= 0.32298E-02
  rms(prec ) = 0.41890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8077
 19.1226  7.4025  4.2824  2.8932  2.6089  2.6089  2.2462  2.2462  2.1104  2.1104
  1.6701  1.6701  1.6535  1.6535  1.4538  1.4538  0.8669  0.8669  1.3424  1.3424
  0.0442  0.0961  0.2116  0.2116  1.1681  1.1681  0.3239  0.4240  0.4240  0.5227
  0.7907  0.7907  1.0047  1.0047  0.8590  0.8590  0.7329  0.7329  0.7817  0.7817
  0.6766  0.7077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.62574323
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.08003986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51566300
  PAW double counting   =     21564.26004735   -21613.89351112
  entropy T*S    EENTRO =        -0.15652630
  eigenvalues    EBANDS =     -3043.24426703
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36321683 eV

  energy without entropy =     -470.20669053  energy(sigma->0) =     -470.28495368


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.3127: real time      0.3147
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     17.1181: real time     17.2744
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9519: real time      0.9593
    MIXING:  cpu time      0.0328: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     18.4210: real time     18.5874

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.4877400E-04  (-0.1362596E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9748493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020545      0.000000     -2.897534 electrons x Angstroem
 Tr[quadrupol]     -4095.597201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267077 eV
 added-field ion interaction         41.574355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16598E-02    rms(broyden)= 0.16598E-02
  rms(prec ) = 0.20379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8284
 19.1970  7.9360  5.1987  2.6288  2.6288  2.5045  2.5045  2.4203  1.8362  1.8362
  2.1053  2.1053  1.6347  1.6347  1.5016  1.5016  0.0469  0.0823  0.2145  0.2145
  1.3390  1.3390  0.8184  0.8184  0.3420  0.4274  0.4274  1.1161  1.1161  0.7481
  0.7481  0.5249  0.8626  0.8626  0.7253  0.7253  0.7571  0.7571  0.7069  0.8691
  0.8691  1.0046  0.9860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.55126425
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.47836744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51447288
  PAW double counting   =     21564.19409078   -21613.82744903
  entropy T*S    EENTRO =        -0.15739935
  eigenvalues    EBANDS =     -3042.76945406
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36316806 eV

  energy without entropy =     -470.20576871  energy(sigma->0) =     -470.28446838


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.3124: real time      0.3143
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     17.1723: real time     17.3249
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9570: real time      0.9648
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     18.4818: real time     18.6445

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.6899718E-04  (-0.1159048E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9746545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021023      0.000000     -2.898893 electrons x Angstroem
 Tr[quadrupol]     -4095.736188

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267328 eV
 added-field ion interaction         41.593857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44725E-03    rms(broyden)= 0.44723E-03
  rms(prec ) = 0.62345E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8718
 20.7278  8.4359  5.3938  2.7749  2.7749  2.5469  2.5469  1.7353  1.7353  2.1397
  2.0574  2.0574  1.7811  1.7074  1.7074  1.4808  1.4808  1.3334  1.3334  0.0458
  0.0859  0.2170  0.2170  0.7968  0.7968  1.0814  1.0814  0.3760  0.3760  1.0630
  0.9679  0.9679  0.4747  0.4747  0.8023  0.8023  0.7064  0.7064  0.7585  0.7585
  0.8377  0.8377  0.6765  0.7017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.57051643
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.01941459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51384761
  PAW double counting   =     21564.17086862   -21613.80414200
  entropy T*S    EENTRO =        -0.15794387
  eigenvalues    EBANDS =     -3042.24664314
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36323706 eV

  energy without entropy =     -470.20529318  energy(sigma->0) =     -470.28426512


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.3121: real time      0.3142
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     15.0797: real time     15.2145
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9565: real time      0.9645
    MIXING:  cpu time      0.0353: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time     16.3897: real time     16.5350

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.2515258E-04  (-0.1906486E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021124      0.000000     -2.899179 electrons x Angstroem
 Tr[quadrupol]     -4095.784080

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267381 eV
 added-field ion interaction         41.597961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58524E-03    rms(broyden)= 0.58523E-03
  rms(prec ) = 0.67396E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8303
 17.0211  8.7358  4.1782  3.6631  2.4572  2.4572  2.2283  2.2283  1.9492  1.9068
  1.8604  1.3851  1.3851  1.6016  1.6016  0.1326  0.1326  0.0575  1.5180  1.3688
  1.3688  0.2836  0.2836  0.3709  0.9279  0.9279  0.7412  0.7412  0.6404  0.6404
  1.0278  0.9249  0.9249  0.8643  0.8643  0.7864  0.7864  0.7547  0.7547  0.7305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.57456763
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.20605901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51353964
  PAW double counting   =     21564.22808358   -21613.86138065
  entropy T*S    EENTRO =        -0.15821068
  eigenvalues    EBANDS =     -3042.06347662
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36326221 eV

  energy without entropy =     -470.20505152  energy(sigma->0) =     -470.28415687


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.3122: real time      0.3143
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     14.5598: real time     14.6874
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9478: real time      0.9568
    MIXING:  cpu time      0.0418: real time      0.0423
    --------------------------------------------
      LOOP:  cpu time     15.8681: real time     16.0074

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.8410431E-04  (-0.3241666E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022067      0.000000     -2.901856 electrons x Angstroem
 Tr[quadrupol]     -4095.827920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267875 eV
 added-field ion interaction         41.636374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56717E-03    rms(broyden)= 0.56717E-03
  rms(prec ) = 0.66575E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8478
 17.0351  9.1879  4.2243  3.6457  2.9005  2.3328  2.3328  2.2085  2.2085  1.9373
  1.8522  1.8522  1.4414  1.4414  1.5028  1.5028  0.1376  0.1376  0.0666  1.5046
  0.2808  0.2808  0.3788  0.9029  0.9029  1.2046  1.2046  0.7095  0.7095  0.7055
  0.7055  0.8735  0.8735  0.9668  0.9668  0.7098  0.7098  0.8800  0.7334  0.8043
  0.8043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.61248673
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.26528526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51290264
  PAW double counting   =     21564.27654914   -21613.90985289
  entropy T*S    EENTRO =        -0.15826852
  eigenvalues    EBANDS =     -3042.04155205
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36334631 eV

  energy without entropy =     -470.20507780  energy(sigma->0) =     -470.28421205


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.3117: real time      0.3136
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     14.8157: real time     14.9454
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9515: real time      0.9595
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     16.1171: real time     16.2569

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.3719851E-04  (-0.6974950E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022332      0.000000     -2.902608 electrons x Angstroem
 Tr[quadrupol]     -4095.855848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268014 eV
 added-field ion interaction         41.647163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49547E-03    rms(broyden)= 0.49547E-03
  rms(prec ) = 0.56063E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8959
 17.0561  9.9703  4.7123  3.7679  3.7679  2.3402  2.3402  2.2181  2.2181  1.9318
  1.4469  1.4469  1.7912  1.7912  1.7475  1.5551  1.5551  0.1069  0.1069  0.0766
  0.2836  0.2836  1.3250  1.3250  0.9379  0.9379  0.4025  0.7227  0.7227  1.0993
  0.6843  0.6843  0.8723  0.8723  0.8154  0.8154  0.9151  0.9151  0.8222  0.8222
  0.7331  0.6910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.62313629
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.14231923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51203288
  PAW double counting   =     21564.29344357   -21613.92678377
  entropy T*S    EENTRO =        -0.15813658
  eigenvalues    EBANDS =     -3042.17443058
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36338351 eV

  energy without entropy =     -470.20524693  energy(sigma->0) =     -470.28431522


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.3080: real time      0.3100
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     15.0046: real time     15.1427
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9516: real time      0.9597
    MIXING:  cpu time      0.0329: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     16.3036: real time     16.4521

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.3896648E-04  (-0.3355105E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022960      0.000000     -2.904390 electrons x Angstroem
 Tr[quadrupol]     -4095.898642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268343 eV
 added-field ion interaction         41.672735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81118E-03    rms(broyden)= 0.81118E-03
  rms(prec ) = 0.87453E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8983
 16.9951 10.0930  5.4328  3.7948  3.7948  2.3487  2.3487  2.2192  2.2192  1.9754
  1.9754  1.7568  1.7568  1.4351  1.4351  1.5384  1.5384  0.0504  0.1311  0.1311
  1.3857  1.3857  0.2790  0.2790  0.9415  0.9415  0.4146  0.6810  0.6810  1.0666
  1.0666  0.6486  0.6486  0.8522  0.8522  0.8959  0.8959  0.7677  0.7677  0.8650
  0.8048  0.8048  0.7314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.64837893
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.19617247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51122658
  PAW double counting   =     21564.28363303   -21613.91698795
  entropy T*S    EENTRO =        -0.15803022
  eigenvalues    EBANDS =     -3042.14514428
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36342248 eV

  energy without entropy =     -470.20539226  energy(sigma->0) =     -470.28440737


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.3117: real time      0.3140
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     14.5021: real time     14.6343
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9521: real time      0.9600
    MIXING:  cpu time      0.0339: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     15.8062: real time     15.9491

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.2080324E-04  (-0.1049876E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023378      0.000000     -2.905577 electrons x Angstroem
 Tr[quadrupol]     -4095.900043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268562 eV
 added-field ion interaction         41.689766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51574E-03    rms(broyden)= 0.51574E-03
  rms(prec ) = 0.56346E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9182
 17.0088 10.0953  5.8400  4.1162  3.9016  2.4314  2.4314  2.2240  2.2240  1.9577
  1.9577  1.9688  1.8347  1.4153  1.4153  1.5542  1.5542  1.4385  1.4385  1.5194
  0.1124  0.1124  0.0714  0.2809  0.2809  0.9584  0.9584  0.4116  0.7080  0.7080
  1.1315  0.5822  0.7110  0.7110  0.8735  0.8735  0.7829  0.7829  0.9064  0.9064
  0.7140  0.8741  0.8117  0.8117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.66519106
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.10765051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51084344
  PAW double counting   =     21564.27580714   -21613.90914801
  entropy T*S    EENTRO =        -0.15811153
  eigenvalues    EBANDS =     -3042.25004877
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36344328 eV

  energy without entropy =     -470.20533175  energy(sigma->0) =     -470.28438752


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.3082: real time      0.3103
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     14.8038: real time     14.9376
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9514: real time      0.9588
    MIXING:  cpu time      0.0355: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time     16.1050: real time     16.2488

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.1974654E-04  (-0.1176970E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023809      0.000000     -2.906803 electrons x Angstroem
 Tr[quadrupol]     -4095.879273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268789 eV
 added-field ion interaction         41.707353 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30730E-03    rms(broyden)= 0.30730E-03
  rms(prec ) = 0.35295E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8997
 16.7570  8.1196  5.9151  3.7223  2.4693  2.3483  2.3483  2.1986  2.1986  1.9129
  1.9129  1.8068  0.0584  0.0584  1.6327  1.3763  1.3763  1.3722  1.3722  1.3560
  1.3560  0.2414  1.0768  1.0768  0.3991  0.4309  0.8203  0.8203  1.0487  0.6995
  0.6995  0.6387  0.6387  0.8527  0.8527  0.6989  0.8384  0.8384  0.8575  0.7905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.68255119
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.85221978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51050124
  PAW double counting   =     21564.26269124   -21613.89603534
  entropy T*S    EENTRO =        -0.15817061
  eigenvalues    EBANDS =     -3042.52245487
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36346303 eV

  energy without entropy =     -470.20529242  energy(sigma->0) =     -470.28437772


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.3090: real time      0.3109
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     14.7843: real time     14.9128
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9542: real time      0.9637
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     16.0864: real time     16.2266

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.2436590E-04  (-0.4228453E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.024352      0.000000     -2.908345 electrons x Angstroem
 Tr[quadrupol]     -4095.858466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269074 eV
 added-field ion interaction         41.729478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67095E-03    rms(broyden)= 0.67095E-03
  rms(prec ) = 0.73712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9776
 16.7665 10.1066  7.2698  3.8384  2.4277  2.4277  2.2525  2.2525  2.0712  2.0712
  2.0571  0.0616  0.0616  1.7774  1.6947  1.6616  1.6616  0.2383  1.4136  1.4136
  1.2717  1.2717  1.1012  1.1012  0.3961  0.4267  1.0670  0.7220  0.7220  0.8313
  0.8313  0.8995  0.8995  0.7768  0.7768  0.6391  0.6391  0.8941  0.8608  0.7250
  0.7042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.70439065
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.62502576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51037650
  PAW double counting   =     21564.24468206   -21613.87803682
  entropy T*S    EENTRO =        -0.15832842
  eigenvalues    EBANDS =     -3042.77121950
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36348739 eV

  energy without entropy =     -470.20515897  energy(sigma->0) =     -470.28432318


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.3095: real time      0.3114
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     14.6580: real time     14.7867
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9543: real time      0.9621
    MIXING:  cpu time      0.0326: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     15.9609: real time     16.0995

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.1064182E-04  (-0.1536700E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.024622      0.000000     -2.909110 electrons x Angstroem
 Tr[quadrupol]     -4095.874291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269216 eV
 added-field ion interaction         41.740453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23146E-03    rms(broyden)= 0.23146E-03
  rms(prec ) = 0.27699E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0262
 17.2894 11.6777  7.4321  3.8171  2.7878  2.5551  2.3098  2.3098  2.2095  2.2095
  0.0505  0.0505  1.8981  1.7599  1.6690  1.6690  1.6970  0.2346  1.4189  1.4189
  1.2862  1.2862  1.1110  1.1110  0.4248  0.4261  1.0829  1.0829  0.7238  0.7238
  0.5955  0.5955  0.7742  0.7742  0.8413  0.8413  0.9521  0.8573  0.8573  0.8620
  0.6996  0.7287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.71522461
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.50272397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51014315
  PAW double counting   =     21564.23327635   -21613.86660854
  entropy T*S    EENTRO =        -0.15825622
  eigenvalues    EBANDS =     -3042.90422733
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36349803 eV

  energy without entropy =     -470.20524181  energy(sigma->0) =     -470.28436992


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.3086: real time      0.3107
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     14.5239: real time     14.6542
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9478: real time      0.9560
    MIXING:  cpu time      0.0341: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     15.8207: real time     15.9616

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.3187000E-04  (-0.3522158E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025276      0.000000     -2.910967 electrons x Angstroem
 Tr[quadrupol]     -4095.857495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269559 eV
 added-field ion interaction         41.767098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11521E-03    rms(broyden)= 0.11521E-03
  rms(prec ) = 0.15242E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0925
 18.4734 13.3744  7.4922  4.0253  3.1700  2.3670  2.3670  2.2487  2.2287  2.2287
  1.9031  1.9031  1.7185  1.7185  0.0690  0.0690  1.5455  1.5455  1.4452  1.3492
  1.3492  1.1264  1.1264  0.2291  1.2068  1.0893  1.0893  0.4146  0.4146  0.7403
  0.7403  0.7509  0.7509  0.6082  0.6082  0.8294  0.8294  0.8595  0.8595  0.6959
  0.7331  0.8649  0.8212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.74152525
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.26460376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50989777
  PAW double counting   =     21564.24205707   -21613.87536143
  entropy T*S    EENTRO =        -0.15819655
  eigenvalues    EBANDS =     -3043.16852216
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36352990 eV

  energy without entropy =     -470.20533335  energy(sigma->0) =     -470.28443163


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.3093: real time      0.3114
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     14.9298: real time     15.0666
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.9456: real time      0.9533
    MIXING:  cpu time      0.0341: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     16.2258: real time     16.3728

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.1473908E-04  (-0.1839878E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025513      0.000000     -2.911639 electrons x Angstroem
 Tr[quadrupol]     -4095.862693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269684 eV
 added-field ion interaction         41.776743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91878E-04    rms(broyden)= 0.91877E-04
  rms(prec ) = 0.13235E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1405
 19.3249 14.2272  7.7508  4.5389  3.1740  2.4949  2.3592  2.3592  2.2891  2.2891
  1.9671  1.9213  1.7664  1.7664  1.6198  1.6198  0.0744  0.0744  1.1840  1.1840
  1.4352  0.2314  1.2614  1.2614  1.1580  1.1580  0.4051  0.4051  1.1016  1.1016
  0.7113  0.7113  0.7707  0.7707  0.6116  0.6116  0.8239  0.8239  0.8539  0.8539
  0.8623  0.7200  0.7767  0.7767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.75104616
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.14704078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50972185
  PAW double counting   =     21564.24003384   -21613.87332886
  entropy T*S    EENTRO =        -0.15818689
  eigenvalues    EBANDS =     -3043.29546387
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36354464 eV

  energy without entropy =     -470.20535776  energy(sigma->0) =     -470.28445120


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.3131: real time      0.3154
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     14.6432: real time     14.7715
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.9494: real time      0.9570
    MIXING:  cpu time      0.0351: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time     15.9461: real time     16.0847

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.2052099E-04  (-0.3460435E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025773      0.000000     -2.912377 electrons x Angstroem
 Tr[quadrupol]     -4095.890813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269821 eV
 added-field ion interaction         41.787329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93058E-04    rms(broyden)= 0.93058E-04
  rms(prec ) = 0.13211E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9110
 15.8537  7.2316  4.4476  4.4476  3.0593  2.6734  2.2889  2.2394  2.2394  2.0849
  1.9060  1.9060  0.0633  0.0633  1.6515  1.6515  1.7061  0.2314  1.4461  1.4461
  1.2864  1.2864  1.1970  1.1970  0.4682  0.5588  1.0309  1.0309  0.8506  0.8506
  0.9244  0.9244  0.9196  0.8334  0.8334  0.7310  0.7310  0.7019  0.7019  0.7466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.76149576
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.11553313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50961012
  PAW double counting   =     21564.23866195   -21613.87194957
  entropy T*S    EENTRO =        -0.15818287
  eigenvalues    EBANDS =     -3043.33734133
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36356516 eV

  energy without entropy =     -470.20538229  energy(sigma->0) =     -470.28447373


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.3138: real time      0.3162
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     14.7085: real time     14.8388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9477: real time      0.9552
    MIXING:  cpu time      0.0319: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     16.0079: real time     16.1484

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.8586881E-05  (-0.1607833E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025850      0.000000     -2.912596 electrons x Angstroem
 Tr[quadrupol]     -4095.906432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269861 eV
 added-field ion interaction         41.790477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70275E-04    rms(broyden)= 0.70274E-04
  rms(prec ) = 0.10350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0010
 17.4861  7.5194  6.0284  4.2866  3.3886  2.8487  2.3000  2.3000  2.2095  1.9685
  1.9685  2.0262  0.0573  0.0573  1.6685  1.6685  1.7160  1.7160  1.5175  1.5175
  0.2284  1.3022  1.3022  1.1131  1.1131  0.4668  1.1021  0.9407  0.9407  0.8636
  0.8636  0.5804  0.7389  0.7389  0.9107  0.8408  0.8408  0.6956  0.6956  0.7563
  0.7563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.76460229
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.10206729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50952632
  PAW double counting   =     21564.23439561   -21613.86769630
  entropy T*S    EENTRO =        -0.15819075
  eigenvalues    EBANDS =     -3043.35381753
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36357375 eV

  energy without entropy =     -470.20538301  energy(sigma->0) =     -470.28447838


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.3188: real time      0.3211
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     15.1567: real time     15.3126
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.9407: real time      0.9484
    MIXING:  cpu time      0.0327: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     16.4551: real time     16.6213

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.3897847E-05  (-0.1451618E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025825      0.000000     -2.912525 electrons x Angstroem
 Tr[quadrupol]     -4095.936814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269848 eV
 added-field ion interaction         41.789460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47156E-04    rms(broyden)= 0.47155E-04
  rms(prec ) = 0.71240E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0583
 18.6011  8.4516  6.7747  4.3001  3.4667  2.8564  2.3950  2.3950  2.1598  2.1196
  2.1196  1.9329  1.9329  0.0566  0.0566  1.6706  1.6098  1.6098  1.5444  1.5444
  0.2306  1.3608  1.2800  1.2800  1.1084  1.1084  0.5295  0.5295  0.8303  0.8303
  0.9593  0.9593  0.6420  0.6420  0.9062  0.9062  0.7238  0.7238  0.8454  0.8454
  0.8048  0.8048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.76359866
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.14266949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50946329
  PAW double counting   =     21564.22172224   -21613.85502341
  entropy T*S    EENTRO =        -0.15820645
  eigenvalues    EBANDS =     -3043.31213639
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36357765 eV

  energy without entropy =     -470.20537120  energy(sigma->0) =     -470.28447443


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.3176: real time      0.3196
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     14.7545: real time     14.8859
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.9479: real time      0.9559
    MIXING:  cpu time      0.0333: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     16.0590: real time     16.2008

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.1089839E-04  (-0.1583341E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025957      0.000000     -2.912901 electrons x Angstroem
 Tr[quadrupol]     -4095.955183

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.269918 eV
 added-field ion interaction         41.794846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10248E-03    rms(broyden)= 0.10248E-03
  rms(prec ) = 0.11919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1203
 19.7437  9.6162  6.9322  4.3039  3.3231  3.3231  2.8758  2.3361  2.3361  2.1352
  2.0339  2.0339  0.0564  0.0564  1.8211  1.8211  1.6849  1.5908  1.5908  0.2226
  1.4097  1.4097  1.3429  1.2440  1.2440  0.4600  1.0879  1.0879  0.9753  0.9753
  0.8329  0.8329  0.5890  0.6419  0.6419  0.9075  0.9075  0.7262  0.7262  0.8386
  0.8386  0.8078  0.8078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.76891536
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.14705521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50939411
  PAW double counting   =     21564.21905476   -21613.85236025
  entropy T*S    EENTRO =        -0.15819295
  eigenvalues    EBANDS =     -3043.31301827
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36358855 eV

  energy without entropy =     -470.20539560  energy(sigma->0) =     -470.28449207


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.3174: real time      0.3207
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     14.0236: real time     14.1581
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9455: real time      0.9544
    MIXING:  cpu time      0.0338: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     15.3264: real time     15.4736

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1851554E-04  (-0.1167231E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026231      0.000000     -2.913679 electrons x Angstroem
 Tr[quadrupol]     -4095.975686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270062 eV
 added-field ion interaction         41.806016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11195E-03    rms(broyden)= 0.11195E-03
  rms(prec ) = 0.12368E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1921
 20.8195 11.5293  6.9012  4.1747  3.7996  3.7996  2.8756  2.3410  2.3410  0.0579
  0.0579  2.1352  2.0575  1.9690  1.9690  1.8532  1.8532  1.6061  1.6061  1.7025
  0.2183  1.2635  1.2635  1.3341  1.3341  1.1528  1.1528  1.0046  1.0046  0.4909
  0.8077  0.8077  0.5801  0.6577  0.6577  0.8711  0.8711  0.8258  0.8258  0.7852
  0.7852  0.7342  0.7342  0.8402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.77994091
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.16714275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50934938
  PAW double counting   =     21564.22851053   -21613.86181173
  entropy T*S    EENTRO =        -0.15820117
  eigenvalues    EBANDS =     -3043.30392614
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36360706 eV

  energy without entropy =     -470.20540589  energy(sigma->0) =     -470.28450648


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.3169: real time      0.3202
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     14.3072: real time     14.4400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9479: real time      0.9569
    MIXING:  cpu time      0.0351: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     15.6135: real time     15.7591

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.1196490E-04  (-0.8298298E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745504 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026404      0.000000     -2.914171 electrons x Angstroem
 Tr[quadrupol]     -4095.996037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270153 eV
 added-field ion interaction         41.813066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36833E-04    rms(broyden)= 0.36833E-04
  rms(prec ) = 0.42994E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3126
 22.3742 12.1873  6.4547  4.0648  4.0648  2.9545  2.6631  2.3095  2.3095  0.0661
  0.0661  2.0640  2.0640  0.2208  1.8923  1.6731  1.6731  1.6867  1.2840  1.2840
  1.5485  1.5202  1.3493  0.4815  1.0834  1.0834  1.1161  1.1161  0.9016  0.9016
  1.0192  0.9416  0.9416  0.7862  0.7862  0.6751  0.6751  0.6737  0.7101  0.8385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.78689940
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.19695959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50932183
  PAW double counting   =     21564.22938333   -21613.86267744
  entropy T*S    EENTRO =        -0.15822807
  eigenvalues    EBANDS =     -3043.28103240
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36361903 eV

  energy without entropy =     -470.20539096  energy(sigma->0) =     -470.28450499


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.3192: real time      0.3213
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     14.0246: real time     14.1528
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9455: real time      0.9532
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     15.3285: real time     15.4666

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.1533105E-04  (-0.8567611E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745467 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026655      0.000000     -2.914883 electrons x Angstroem
 Tr[quadrupol]     -4096.002245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270285 eV
 added-field ion interaction         41.823294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42607E-04    rms(broyden)= 0.42606E-04
  rms(prec ) = 0.47893E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3865
 24.1612 13.0190  6.5749  4.9541  4.2397  2.9098  2.9098  2.4402  2.4402  2.0321
  2.0321  0.0815  0.0815  1.8195  1.8195  1.7789  1.7789  0.2376  1.5404  1.5404
  1.3810  1.3810  1.3970  0.4207  1.0437  1.0437  1.1203  1.1203  1.0166  0.9626
  0.9626  0.9096  0.9096  0.6107  0.6107  0.8059  0.8059  0.6946  0.6946  0.7156
  0.8496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.79699583
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.17566608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50925020
  PAW double counting   =     21564.22376782   -21613.85705688
  entropy T*S    EENTRO =        -0.15824544
  eigenvalues    EBANDS =     -3043.31235371
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36363436 eV

  energy without entropy =     -470.20538892  energy(sigma->0) =     -470.28451164


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.3185: real time      0.3208
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     14.4636: real time     14.5905
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9520: real time      0.9597
    MIXING:  cpu time      0.0315: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     15.7709: real time     15.9093

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.1139540E-04  (-0.3386518E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026854      0.000000     -2.915446 electrons x Angstroem
 Tr[quadrupol]     -4095.999149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270390 eV
 added-field ion interaction         41.831370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28473E-04    rms(broyden)= 0.28473E-04
  rms(prec ) = 0.31326E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5020
 27.8956 13.4777  6.6959  6.6959  4.0038  3.1149  2.8411  2.3969  2.3232  2.0525
  2.0525  1.9474  1.9474  0.0741  0.0741  1.8116  0.2375  1.6285  1.6285  1.4539
  1.4539  1.4285  1.4285  1.0581  1.0581  0.5161  1.1072  1.1072  1.0819  1.0819
  0.6324  0.6324  0.9133  0.9133  0.7020  0.7020  0.7154  0.7154  0.8336  0.8336
  0.9071  0.9071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.80496765
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.14168564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50917898
  PAW double counting   =     21564.21753168   -21613.85081841
  entropy T*S    EENTRO =        -0.15824340
  eigenvalues    EBANDS =     -3043.35425051
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36364575 eV

  energy without entropy =     -470.20540235  energy(sigma->0) =     -470.28452405


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.3172: real time      0.3194
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     14.6151: real time     14.7472
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.9484: real time      0.9564
    MIXING:  cpu time      0.0339: real time      0.0341
    --------------------------------------------
      LOOP:  cpu time     15.9207: real time     16.0634

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.5000911E-05  (-0.1714702E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026942      0.000000     -2.915698 electrons x Angstroem
 Tr[quadrupol]     -4095.997048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270436 eV
 added-field ion interaction         41.834979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23500E-04    rms(broyden)= 0.23500E-04
  rms(prec ) = 0.27793E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6496
 32.0336 14.2497  8.6797  6.6087  4.0515  3.1091  2.8422  2.4992  2.3135  2.1771
  2.1771  2.0606  2.0606  0.0620  0.0620  1.8556  0.2454  1.6632  1.6632  1.5505
  1.5505  1.3027  1.3027  1.4292  1.2312  1.0232  1.0232  0.5197  1.1330  1.0781
  0.9702  0.9702  0.6356  0.6356  0.8703  0.8703  0.7890  0.7890  0.8979  0.7215
  0.7215  0.7097  0.7934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.80852997
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.12126139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50913377
  PAW double counting   =     21564.21493946   -21613.84822368
  entropy T*S    EENTRO =        -0.15824892
  eigenvalues    EBANDS =     -3043.37819387
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36365076 eV

  energy without entropy =     -470.20540184  energy(sigma->0) =     -470.28452630


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.3169: real time      0.3191
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     14.2032: real time     14.3287
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9480: real time      0.9558
    MIXING:  cpu time      0.0343: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     15.5085: real time     15.6446

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.4878268E-05  (-0.1311486E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027024      0.000000     -2.915930 electrons x Angstroem
 Tr[quadrupol]     -4095.995894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270479 eV
 added-field ion interaction         41.838317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12090E-04    rms(broyden)= 0.12090E-04
  rms(prec ) = 0.16151E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7648
 36.1161 15.3863  9.5562  6.6256  4.0647  3.2728  2.8753  2.6083  2.4226  2.1157
  2.1157  2.0322  2.0322  0.0672  0.0672  0.2464  1.8342  1.7571  1.7571  1.5768
  1.5768  1.3575  1.3575  1.3510  0.4885  1.1146  1.1146  1.1054  1.1054  0.9581
  0.9581  1.1238  1.0875  0.6495  0.6495  0.7707  0.7707  0.8485  0.8485  0.9096
  0.6961  0.7402  0.7402  0.7970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.81182424
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.10562380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50910211
  PAW double counting   =     21564.21338029   -21613.84666341
  entropy T*S    EENTRO =        -0.15824745
  eigenvalues    EBANDS =     -3043.39710152
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36365563 eV

  energy without entropy =     -470.20540818  energy(sigma->0) =     -470.28453191


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.3159: real time      0.3185
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     14.3992: real time     14.5325
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9411: real time      0.9490
    MIXING:  cpu time      0.0351: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time     15.6971: real time     15.8412

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.2914749E-05  (-0.6944054E-09)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027072      0.000000     -2.916065 electrons x Angstroem
 Tr[quadrupol]     -4095.994127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270504 eV
 added-field ion interaction         41.840248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16949E-04    rms(broyden)= 0.16948E-04
  rms(prec ) = 0.18573E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9499
 38.8102 15.0494  9.5918  6.3530  4.0360  2.6830  2.6830  2.2694  2.2694  2.0217
  2.0217  2.0326  1.8165  1.8165  1.9021  0.0502  0.0988  0.2980  1.5358  1.5358
  1.5541  1.4192  1.4192  1.2042  1.2042  0.5188  1.0877  0.9516  0.9516  0.6593
  0.6593  0.9722  0.9722  0.7979  0.7979  0.7254  0.7254  0.8084  0.8084  0.8835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.81373100
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.09118068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50908469
  PAW double counting   =     21564.21378546   -21613.84706912
  entropy T*S    EENTRO =        -0.15824392
  eigenvalues    EBANDS =     -3043.41343988
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36365855 eV

  energy without entropy =     -470.20541462  energy(sigma->0) =     -470.28453659


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.3148: real time      0.3169
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     14.0372: real time     14.1632
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.9398: real time      0.9483
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     15.3299: real time     15.4667

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.2137676E-05  (-0.5108595E-09)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027105      0.000000     -2.916161 electrons x Angstroem
 Tr[quadrupol]     -4095.993144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270522 eV
 added-field ion interaction         41.841624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84376E-05    rms(broyden)= 0.84376E-05
  rms(prec ) = 0.10783E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0258
 41.4774 15.3991  9.8737  6.3547  4.4020  3.6189  2.7308  2.2722  2.2722  2.0924
  2.0924  2.0666  1.8224  1.8224  1.8687  0.0513  0.0938  1.6663  1.5712  1.5712
  1.5145  0.2941  1.2587  1.2587  1.2790  0.5162  0.6480  0.6480  0.9652  0.9652
  0.8070  0.8070  1.0167  1.0167  0.9701  0.9701  0.7398  0.7398  0.9062  0.8089
  0.8089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.81508858
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.07731483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50907002
  PAW double counting   =     21564.21431191   -21613.84759748
  entropy T*S    EENTRO =        -0.15824646
  eigenvalues    EBANDS =     -3043.42864632
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36366069 eV

  energy without entropy =     -470.20541422  energy(sigma->0) =     -470.28453746


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.3140: real time      0.3161
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     14.1565: real time     14.2874
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.9421: real time      0.9509
    MIXING:  cpu time      0.0324: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     15.4533: real time     15.5957

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.3117602E-05  (-0.7173131E-09)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745467 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027156      0.000000     -2.916305 electrons x Angstroem
 Tr[quadrupol]     -4095.990755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270549 eV
 added-field ion interaction         41.843685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63995E-05    rms(broyden)= 0.63995E-05
  rms(prec ) = 0.77834E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0273
 42.6442 15.4894  9.8913  6.3859  4.7320  3.7639  2.7321  2.4165  2.2415  2.2415
  1.8602  1.8602  1.8268  1.8268  1.9401  1.8767  0.0585  0.0902  1.5822  1.5822
  0.2938  1.4333  1.4333  1.4137  0.5173  1.2162  0.6593  0.6593  1.0591  1.0591
  0.9372  0.9372  0.7869  0.7869  0.7460  0.7460  0.7608  0.9688  0.9688  0.9805
  0.8338  0.9059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.81712290
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.05852687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50905183
  PAW double counting   =     21564.21423018   -21613.84751746
  entropy T*S    EENTRO =        -0.15824564
  eigenvalues    EBANDS =     -3043.44945263
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36366380 eV

  energy without entropy =     -470.20541816  energy(sigma->0) =     -470.28454098


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.3182: real time      0.3208
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     14.4706: real time     14.6012
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9474: real time      0.9557
    MIXING:  cpu time      0.0329: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     15.7755: real time     15.9174

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.1071399E-05  (-0.2481924E-09)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027174      0.000000     -2.916355 electrons x Angstroem
 Tr[quadrupol]     -4095.990097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270558 eV
 added-field ion interaction         41.844405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37327E-05    rms(broyden)= 0.37327E-05
  rms(prec ) = 0.47291E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0532
 43.4753 15.5239 10.0360  6.4273  5.5456  4.2810  2.8488  2.4362  2.1972  2.1972
  2.0779  2.0779  1.9350  1.7993  1.7993  1.8448  0.0584  0.0856  1.6546  1.6546
  1.5083  1.5083  0.2828  1.2839  1.2839  1.2459  1.0956  1.0956  0.9826  0.9826
  0.5373  0.6350  0.6350  0.7916  0.7916  0.7131  0.7131  0.7893  0.7893  0.9644
  0.9644  0.8220  0.9153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.81783417
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.05286785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50904599
  PAW double counting   =     21564.21380341   -21613.84708941
  entropy T*S    EENTRO =        -0.15824497
  eigenvalues    EBANDS =     -3043.45582011
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36366488 eV

  energy without entropy =     -470.20541990  energy(sigma->0) =     -470.28454239


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.3126: real time      0.3151
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     14.1048: real time     14.2343
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     14.4244: real time     14.5564

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.2649322E-06  (-0.4098730E-09)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9745470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027173      0.000000     -2.916354 electrons x Angstroem
 Tr[quadrupol]     -4095.991498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270558 eV
 added-field ion interaction         41.844395 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.81782433
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.05187797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50904389
  PAW double counting   =     21564.21482394   -21613.84810986
  entropy T*S    EENTRO =        -0.15824390
  eigenvalues    EBANDS =     -3043.45679946
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.36366514 eV

  energy without entropy =     -470.20542124  energy(sigma->0) =     -470.28454319


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




 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 -63.2626       2 -61.3898       3 -62.8796       4 -58.5148       5 -58.4726
       6 -57.1447       7 -60.0193       8 -57.9933       9 -56.9573      10 -59.2687
      11 -57.3274      12 -56.8188      13 -60.6378      14 -61.9539      15 -56.9629
      16 -61.4174      17 -59.8778      18 -60.7529      19 -63.3630      20 -63.3966
      21 -59.1337      22 -56.8590      23 -62.5799      24 -63.5223      25 -44.2449
      26 -44.9957      27 -44.8262      28 -43.3707      29 -44.0848      30 -43.4563
      31 -46.9409      32 -42.7125      33 -41.3454      34 -42.6760      35 -47.5497
      36 -40.6305      37 -45.6073      38 -45.5576      39 -47.0809      40 -42.1265
      41 -40.8540      42 -47.7032      43 -41.6774      44 -41.0229      45 -47.6739
      46 -40.7344      47 -47.6371      48 -46.0322      49 -76.3437      50 -76.7470
      51 -76.0374      52 -76.8471      53 -75.0017      54 -72.7158      55 -74.2165
      56 -70.5542      57 -70.5440      58 -70.7410      59 -70.4383      60 -70.9107
      61 -70.4137      62 -72.0973      63 -71.5729      64 -72.8473      65 -72.0578
      66 -73.4588      67 -76.8655      68 -74.3306      69 -73.5936      70 -74.9764
      71 -75.5493      72 -76.9928
 
 
 
 E-fermi :  -5.0396     XC(G=0):  -2.3366     alpha+bet : -1.2785

 Fermi energy:        -5.0396272518

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1711      2.00000
      2     -26.0821      2.00000
      3     -26.0464      2.00000
      4     -25.8844      2.00000
      5     -25.4725      2.00000
      6     -25.1589      2.00000
      7     -24.6907      2.00000
      8     -24.1363      2.00000
      9     -24.1117      2.00000
     10     -23.4613      2.00000
     11     -23.3517      2.00000
     12     -22.7240      2.00000
     13     -22.5964      2.00000
     14     -21.9813      2.00000
     15     -21.8478      2.00000
     16     -21.2224      2.00000
     17     -21.1852      2.00000
     18     -20.6986      2.00000
     19     -20.0636      2.00000
     20     -19.8746      2.00000
     21     -19.6634      2.00000
     22     -19.6052      2.00000
     23     -19.5130      2.00000
     24     -19.4999      2.00000
     25     -17.9149      2.00000
     26     -17.8782      2.00000
     27     -17.8293      2.00000
     28     -17.7249      2.00000
     29     -17.3085      2.00000
     30     -17.0992      2.00000
     31     -16.5027      2.00000
     32     -16.0586      2.00000
     33     -16.0143      2.00000
     34     -15.4449      2.00000
     35     -15.2781      2.00000
     36     -14.6968      2.00000
     37     -14.5385      2.00000
     38     -13.9158      2.00000
     39     -13.8271      2.00000
     40     -13.1771      2.00000
     41     -13.1360      2.00000
     42     -12.5975      2.00000
     43     -12.5125      2.00000
     44     -12.3925      2.00000
     45     -12.3360      2.00000
     46     -12.2879      2.00000
     47     -12.2370      2.00000
     48     -12.1140      2.00000
     49     -12.0959      2.00000
     50     -12.0787      2.00000
     51     -12.0398      2.00000
     52     -12.0245      2.00000
     53     -11.9873      2.00000
     54     -11.7847      2.00000
     55     -11.7788      2.00000
     56     -11.7721      2.00000
     57     -11.6712      2.00000
     58     -11.4644      2.00000
     59     -11.3963      2.00000
     60     -11.3825      2.00000
     61     -11.3111      2.00000
     62     -11.2818      2.00000
     63     -11.1869      2.00000
     64     -11.0993      2.00000
     65     -11.0829      2.00000
     66     -11.0469      2.00000
     67     -10.8547      2.00000
     68     -10.6686      2.00000
     69     -10.6386      2.00000
     70     -10.2722      2.00000
     71     -10.2688      2.00000
     72     -10.0923      2.00000
     73     -10.0847      2.00000
     74     -10.0650      2.00000
     75     -10.0497      2.00000
     76      -9.6055      2.00000
     77      -9.5129      2.00000
     78      -9.4206      2.00000
     79      -9.3857      2.00000
     80      -9.3136      2.00000
     81      -9.2843      2.00000
     82      -8.9056      2.00000
     83      -8.7098      2.00000
     84      -8.6844      2.00000
     85      -8.6469      2.00000
     86      -8.5599      2.00000
     87      -8.5323      2.00000
     88      -8.1522      2.00000
     89      -7.9811      2.00000
     90      -7.9431      2.00000
     91      -7.9077      2.00000
     92      -7.8131      2.00000
     93      -7.7810      2.00000
     94      -7.4475      2.00000
     95      -7.3747      2.00000
     96      -7.1901      2.00000
     97      -7.1433      2.00000
     98      -7.1379      2.00000
     99      -7.1175      2.00000
    100      -6.9707      2.00000
    101      -6.6467      2.00000
    102      -6.6058      2.00000
    103      -6.1293      2.00000
    104      -6.0495      2.00000
    105      -6.0295      2.00000
    106      -5.9606      2.00000
    107      -5.8417      2.00000
    108      -5.7913      2.00000
    109      -5.7013      2.00000
    110      -5.6066      2.00000
    111      -5.5998      2.00000
    112      -5.3291      1.99996
    113      -5.3144      1.99990
    114      -5.2679      1.99875
    115      -5.2289      1.99255
    116      -5.2198      1.98915
    117      -5.1945      1.97152
    118      -5.1700      1.93474
    119      -5.1325      1.81095
    120      -5.0990      1.59851
    121      -5.0925      1.54559
    122      -4.9721      0.33993
    123      -4.6336      0.00000
    124      -4.4775      0.00000
    125      -4.2122      0.00000
    126      -4.0046      0.00000
    127      -3.9862      0.00000
    128      -3.9310      0.00000
    129      -3.8974      0.00000
    130      -3.6996      0.00000
    131      -3.6916      0.00000
    132      -3.5882      0.00000
    133      -3.5475      0.00000
    134      -3.3144      0.00000
    135      -3.3076      0.00000
    136      -3.1767      0.00000
    137      -3.0053      0.00000
    138      -3.0011      0.00000
    139      -2.9290      0.00000
    140      -2.7756      0.00000
    141      -2.6973      0.00000
    142      -2.6175      0.00000
    143      -2.5674      0.00000
    144      -2.4875      0.00000
    145      -2.4163      0.00000
    146      -2.3523      0.00000
    147      -2.2318      0.00000
    148      -2.1768      0.00000
    149      -2.1260      0.00000
    150      -2.0036      0.00000
    151      -1.9286      0.00000
    152      -1.9254      0.00000
    153      -1.8275      0.00000
    154      -1.7937      0.00000
    155      -1.5212      0.00000
    156      -1.4837      0.00000
    157      -1.4516      0.00000
    158      -1.2939      0.00000
    159      -1.2771      0.00000
    160      -1.1989      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1711      2.00000
      2     -26.0822      2.00000
      3     -26.0463      2.00000
      4     -25.8844      2.00000
      5     -25.4725      2.00000
      6     -25.1589      2.00000
      7     -24.6907      2.00000
      8     -24.1363      2.00000
      9     -24.1117      2.00000
     10     -23.4613      2.00000
     11     -23.3517      2.00000
     12     -22.7240      2.00000
     13     -22.5964      2.00000
     14     -21.9813      2.00000
     15     -21.8478      2.00000
     16     -21.2224      2.00000
     17     -21.1852      2.00000
     18     -20.6986      2.00000
     19     -20.0635      2.00000
     20     -19.8746      2.00000
     21     -19.6634      2.00000
     22     -19.6052      2.00000
     23     -19.5129      2.00000
     24     -19.5000      2.00000
     25     -17.9149      2.00000
     26     -17.8782      2.00000
     27     -17.8293      2.00000
     28     -17.7249      2.00000
     29     -17.3085      2.00000
     30     -17.0992      2.00000
     31     -16.5027      2.00000
     32     -16.0586      2.00000
     33     -16.0143      2.00000
     34     -15.4449      2.00000
     35     -15.2781      2.00000
     36     -14.6968      2.00000
     37     -14.5385      2.00000
     38     -13.9157      2.00000
     39     -13.8271      2.00000
     40     -13.1771      2.00000
     41     -13.1360      2.00000
     42     -12.5975      2.00000
     43     -12.5119      2.00000
     44     -12.3944      2.00000
     45     -12.3344      2.00000
     46     -12.2879      2.00000
     47     -12.2304      2.00000
     48     -12.1144      2.00000
     49     -12.1091      2.00000
     50     -12.0947      2.00000
     51     -12.0349      2.00000
     52     -12.0099      2.00000
     53     -11.9799      2.00000
     54     -11.7847      2.00000
     55     -11.7820      2.00000
     56     -11.7730      2.00000
     57     -11.6716      2.00000
     58     -11.4644      2.00000
     59     -11.3962      2.00000
     60     -11.3825      2.00000
     61     -11.3111      2.00000
     62     -11.2817      2.00000
     63     -11.1869      2.00000
     64     -11.0993      2.00000
     65     -11.0828      2.00000
     66     -11.0468      2.00000
     67     -10.8548      2.00000
     68     -10.6687      2.00000
     69     -10.6386      2.00000
     70     -10.2719      2.00000
     71     -10.2690      2.00000
     72     -10.0927      2.00000
     73     -10.0843      2.00000
     74     -10.0658      2.00000
     75     -10.0491      2.00000
     76      -9.6055      2.00000
     77      -9.5128      2.00000
     78      -9.4206      2.00000
     79      -9.3859      2.00000
     80      -9.3136      2.00000
     81      -9.2843      2.00000
     82      -8.9055      2.00000
     83      -8.7096      2.00000
     84      -8.6844      2.00000
     85      -8.6472      2.00000
     86      -8.5599      2.00000
     87      -8.5323      2.00000
     88      -8.1521      2.00000
     89      -7.9808      2.00000
     90      -7.9431      2.00000
     91      -7.9080      2.00000
     92      -7.8131      2.00000
     93      -7.7811      2.00000
     94      -7.4474      2.00000
     95      -7.3747      2.00000
     96      -7.1901      2.00000
     97      -7.1438      2.00000
     98      -7.1379      2.00000
     99      -7.1171      2.00000
    100      -6.9707      2.00000
    101      -6.6467      2.00000
    102      -6.6058      2.00000
    103      -6.1288      2.00000
    104      -6.0495      2.00000
    105      -6.0293      2.00000
    106      -5.9611      2.00000
    107      -5.8422      2.00000
    108      -5.7926      2.00000
    109      -5.7003      2.00000
    110      -5.6064      2.00000
    111      -5.5983      2.00000
    112      -5.3291      1.99996
    113      -5.3185      1.99992
    114      -5.2682      1.99877
    115      -5.2294      1.99273
    116      -5.2185      1.98858
    117      -5.1885      1.96469
    118      -5.1698      1.93443
    119      -5.1355      1.82498
    120      -5.0997      1.60415
    121      -5.0829      1.45953
    122      -4.9680      0.31123
    123      -4.6550      0.00000
    124      -4.4755      0.00000
    125      -4.2103      0.00000
    126      -4.0518      0.00000
    127      -4.0158      0.00000
    128      -3.9200      0.00000
    129      -3.8506      0.00000
    130      -3.7170      0.00000
    131      -3.7012      0.00000
    132      -3.5615      0.00000
    133      -3.4595      0.00000
    134      -3.3076      0.00000
    135      -3.2665      0.00000
    136      -3.1855      0.00000
    137      -3.0636      0.00000
    138      -3.0053      0.00000
    139      -2.9857      0.00000
    140      -2.8186      0.00000
    141      -2.7578      0.00000
    142      -2.6481      0.00000
    143      -2.5918      0.00000
    144      -2.4876      0.00000
    145      -2.3573      0.00000
    146      -2.2740      0.00000
    147      -2.1813      0.00000
    148      -2.1610      0.00000
    149      -2.0875      0.00000
    150      -1.9917      0.00000
    151      -1.9301      0.00000
    152      -1.9239      0.00000
    153      -1.8671      0.00000
    154      -1.6913      0.00000
    155      -1.5520      0.00000
    156      -1.5117      0.00000
    157      -1.4404      0.00000
    158      -1.2977      0.00000
    159      -1.2771      0.00000
    160      -1.2068      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1711      2.00000
      2     -26.0825      2.00000
      3     -26.0461      2.00000
      4     -25.8844      2.00000
      5     -25.4725      2.00000
      6     -25.1589      2.00000
      7     -24.6907      2.00000
      8     -24.1363      2.00000
      9     -24.1117      2.00000
     10     -23.4613      2.00000
     11     -23.3517      2.00000
     12     -22.7240      2.00000
     13     -22.5964      2.00000
     14     -21.9813      2.00000
     15     -21.8478      2.00000
     16     -21.2224      2.00000
     17     -21.1852      2.00000
     18     -20.6986      2.00000
     19     -20.0635      2.00000
     20     -19.8746      2.00000
     21     -19.6634      2.00000
     22     -19.6053      2.00000
     23     -19.5127      2.00000
     24     -19.5002      2.00000
     25     -17.9149      2.00000
     26     -17.8783      2.00000
     27     -17.8292      2.00000
     28     -17.7249      2.00000
     29     -17.3085      2.00000
     30     -17.0992      2.00000
     31     -16.5027      2.00000
     32     -16.0586      2.00000
     33     -16.0143      2.00000
     34     -15.4449      2.00000
     35     -15.2781      2.00000
     36     -14.6968      2.00000
     37     -14.5385      2.00000
     38     -13.9157      2.00000
     39     -13.8272      2.00000
     40     -13.1771      2.00000
     41     -13.1360      2.00000
     42     -12.5975      2.00000
     43     -12.5109      2.00000
     44     -12.3975      2.00000
     45     -12.3317      2.00000
     46     -12.2878      2.00000
     47     -12.2176      2.00000
     48     -12.1252      2.00000
     49     -12.1210      2.00000
     50     -12.1110      2.00000
     51     -12.0314      2.00000
     52     -11.9913      2.00000
     53     -11.9692      2.00000
     54     -11.7875      2.00000
     55     -11.7847      2.00000
     56     -11.7746      2.00000
     57     -11.6721      2.00000
     58     -11.4644      2.00000
     59     -11.3959      2.00000
     60     -11.3825      2.00000
     61     -11.3111      2.00000
     62     -11.2815      2.00000
     63     -11.1869      2.00000
     64     -11.0993      2.00000
     65     -11.0827      2.00000
     66     -11.0467      2.00000
     67     -10.8549      2.00000
     68     -10.6687      2.00000
     69     -10.6387      2.00000
     70     -10.2710      2.00000
     71     -10.2695      2.00000
     72     -10.0932      2.00000
     73     -10.0837      2.00000
     74     -10.0669      2.00000
     75     -10.0483      2.00000
     76      -9.6053      2.00000
     77      -9.5126      2.00000
     78      -9.4206      2.00000
     79      -9.3861      2.00000
     80      -9.3136      2.00000
     81      -9.2844      2.00000
     82      -8.9054      2.00000
     83      -8.7091      2.00000
     84      -8.6844      2.00000
     85      -8.6476      2.00000
     86      -8.5600      2.00000
     87      -8.5324      2.00000
     88      -8.1521      2.00000
     89      -7.9804      2.00000
     90      -7.9431      2.00000
     91      -7.9085      2.00000
     92      -7.8131      2.00000
     93      -7.7812      2.00000
     94      -7.4472      2.00000
     95      -7.3746      2.00000
     96      -7.1901      2.00000
     97      -7.1445      2.00000
     98      -7.1379      2.00000
     99      -7.1166      2.00000
    100      -6.9706      2.00000
    101      -6.6467      2.00000
    102      -6.6058      2.00000
    103      -6.1281      2.00000
    104      -6.0494      2.00000
    105      -6.0290      2.00000
    106      -5.9620      2.00000
    107      -5.8429      2.00000
    108      -5.7946      2.00000
    109      -5.6988      2.00000
    110      -5.6059      2.00000
    111      -5.5959      2.00000
    112      -5.3290      1.99996
    113      -5.3247      1.99994
    114      -5.2686      1.99880
    115      -5.2301      1.99295
    116      -5.2167      1.98771
    117      -5.1774      1.94865
    118      -5.1696      1.93390
    119      -5.1421      1.85272
    120      -5.1008      1.61340
    121      -5.0649      1.27907
    122      -4.9629      0.27780
    123      -4.6869      0.00000
    124      -4.4753      0.00000
    125      -4.2070      0.00000
    126      -4.1237      0.00000
    127      -4.0304      0.00000
    128      -3.9058      0.00000
    129      -3.7855      0.00000
    130      -3.7290      0.00000
    131      -3.7040      0.00000
    132      -3.5259      0.00000
    133      -3.3657      0.00000
    134      -3.3076      0.00000
    135      -3.2644      0.00000
    136      -3.1447      0.00000
    137      -3.0990      0.00000
    138      -3.0266      0.00000
    139      -3.0054      0.00000
    140      -2.9263      0.00000
    141      -2.8163      0.00000
    142      -2.6998      0.00000
    143      -2.5810      0.00000
    144      -2.4876      0.00000
    145      -2.4054      0.00000
    146      -2.2362      0.00000
    147      -2.1681      0.00000
    148      -2.1278      0.00000
    149      -2.0746      0.00000
    150      -1.9316      0.00000
    151      -1.9225      0.00000
    152      -1.8487      0.00000
    153      -1.7481      0.00000
    154      -1.6295      0.00000
    155      -1.5160      0.00000
    156      -1.4641      0.00000
    157      -1.4254      0.00000
    158      -1.3005      0.00000
    159      -1.2771      0.00000
    160      -1.1327      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1635      2.00000
      2     -26.0836      2.00000
      3     -26.0439      2.00000
      4     -25.8836      2.00000
      5     -25.4714      2.00000
      6     -25.1577      2.00000
      7     -24.6888      2.00000
      8     -24.1347      2.00000
      9     -24.1099      2.00000
     10     -23.4597      2.00000
     11     -23.3500      2.00000
     12     -22.7224      2.00000
     13     -22.5947      2.00000
     14     -21.9797      2.00000
     15     -21.8461      2.00000
     16     -21.2206      2.00000
     17     -21.1837      2.00000
     18     -20.6971      2.00000
     19     -20.0612      2.00000
     20     -19.8716      2.00000
     21     -19.6568      2.00000
     22     -19.6088      2.00000
     23     -19.5138      2.00000
     24     -19.5010      2.00000
     25     -17.9117      2.00000
     26     -17.8731      2.00000
     27     -17.8245      2.00000
     28     -17.7216      2.00000
     29     -17.3070      2.00000
     30     -17.0969      2.00000
     31     -16.5008      2.00000
     32     -16.0573      2.00000
     33     -16.0126      2.00000
     34     -15.4437      2.00000
     35     -15.2769      2.00000
     36     -14.6958      2.00000
     37     -14.5373      2.00000
     38     -13.9146      2.00000
     39     -13.8261      2.00000
     40     -13.1761      2.00000
     41     -13.1349      2.00000
     42     -12.5964      2.00000
     43     -12.5262      2.00000
     44     -12.4126      2.00000
     45     -12.3931      2.00000
     46     -12.3266      2.00000
     47     -12.2813      2.00000
     48     -12.1602      2.00000
     49     -12.1275      2.00000
     50     -12.1106      2.00000
     51     -12.0384      2.00000
     52     -12.0081      2.00000
     53     -11.9661      2.00000
     54     -11.7864      2.00000
     55     -11.7830      2.00000
     56     -11.7588      2.00000
     57     -11.6743      2.00000
     58     -11.4632      2.00000
     59     -11.4044      2.00000
     60     -11.3991      2.00000
     61     -11.3102      2.00000
     62     -11.2837      2.00000
     63     -11.1873      2.00000
     64     -11.0976      2.00000
     65     -11.0850      2.00000
     66     -11.0623      2.00000
     67     -10.8605      2.00000
     68     -10.6807      2.00000
     69     -10.6644      2.00000
     70     -10.2776      2.00000
     71     -10.2712      2.00000
     72     -10.1100      2.00000
     73     -10.1015      2.00000
     74     -10.0746      2.00000
     75     -10.0633      2.00000
     76      -9.6090      2.00000
     77      -9.5169      2.00000
     78      -9.4287      2.00000
     79      -9.4057      2.00000
     80      -9.3192      2.00000
     81      -9.3047      2.00000
     82      -8.9090      2.00000
     83      -8.7140      2.00000
     84      -8.6920      2.00000
     85      -8.6693      2.00000
     86      -8.5662      2.00000
     87      -8.5525      2.00000
     88      -8.1556      2.00000
     89      -7.9864      2.00000
     90      -7.9519      2.00000
     91      -7.9308      2.00000
     92      -7.8185      2.00000
     93      -7.8003      2.00000
     94      -7.4521      2.00000
     95      -7.3791      2.00000
     96      -7.2026      2.00000
     97      -7.1681      2.00000
     98      -7.1441      2.00000
     99      -7.1320      2.00000
    100      -6.9714      2.00000
    101      -6.6521      2.00000
    102      -6.6224      2.00000
    103      -6.1344      2.00000
    104      -6.0898      2.00000
    105      -6.0606      2.00000
    106      -5.9670      2.00000
    107      -5.8838      2.00000
    108      -5.8031      2.00000
    109      -5.7082      2.00000
    110      -5.6486      2.00000
    111      -5.5439      2.00000
    112      -5.3401      1.99998
    113      -5.3031      1.99981
    114      -5.2640      1.99849
    115      -5.2292      1.99265
    116      -5.2147      1.98672
    117      -5.1714      1.93770
    118      -5.1648      1.92323
    119      -5.1145      1.71027
    120      -5.1067      1.65693
    121      -4.9843      0.43384
    122      -4.9158      0.07990
    123      -4.6222      0.00000
    124      -4.4734      0.00000
    125      -4.2849      0.00000
    126      -4.1670      0.00000
    127      -4.1175      0.00000
    128      -3.9061      0.00000
    129      -3.8158      0.00000
    130      -3.6678      0.00000
    131      -3.5201      0.00000
    132      -3.4553      0.00000
    133      -3.3843      0.00000
    134      -3.2614      0.00000
    135      -3.1772      0.00000
    136      -3.0912      0.00000
    137      -3.0116      0.00000
    138      -2.7565      0.00000
    139      -2.6780      0.00000
    140      -2.6046      0.00000
    141      -2.5868      0.00000
    142      -2.4382      0.00000
    143      -2.4032      0.00000
    144      -2.3249      0.00000
    145      -2.1955      0.00000
    146      -2.1757      0.00000
    147      -2.1366      0.00000
    148      -2.0959      0.00000
    149      -2.0420      0.00000
    150      -2.0142      0.00000
    151      -1.9513      0.00000
    152      -1.8465      0.00000
    153      -1.6716      0.00000
    154      -1.5610      0.00000
    155      -1.4887      0.00000
    156      -1.4383      0.00000
    157      -1.3489      0.00000
    158      -1.2711      0.00000
    159      -1.2534      0.00000
    160      -1.0807      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1635      2.00000
      2     -26.0837      2.00000
      3     -26.0438      2.00000
      4     -25.8836      2.00000
      5     -25.4714      2.00000
      6     -25.1577      2.00000
      7     -24.6888      2.00000
      8     -24.1347      2.00000
      9     -24.1099      2.00000
     10     -23.4597      2.00000
     11     -23.3500      2.00000
     12     -22.7224      2.00000
     13     -22.5947      2.00000
     14     -21.9797      2.00000
     15     -21.8461      2.00000
     16     -21.2206      2.00000
     17     -21.1837      2.00000
     18     -20.6971      2.00000
     19     -20.0612      2.00000
     20     -19.8716      2.00000
     21     -19.6567      2.00000
     22     -19.6089      2.00000
     23     -19.5137      2.00000
     24     -19.5011      2.00000
     25     -17.9117      2.00000
     26     -17.8732      2.00000
     27     -17.8244      2.00000
     28     -17.7216      2.00000
     29     -17.3070      2.00000
     30     -17.0969      2.00000
     31     -16.5008      2.00000
     32     -16.0573      2.00000
     33     -16.0126      2.00000
     34     -15.4437      2.00000
     35     -15.2769      2.00000
     36     -14.6957      2.00000
     37     -14.5373      2.00000
     38     -13.9146      2.00000
     39     -13.8261      2.00000
     40     -13.1761      2.00000
     41     -13.1350      2.00000
     42     -12.5964      2.00000
     43     -12.5259      2.00000
     44     -12.4167      2.00000
     45     -12.3914      2.00000
     46     -12.3263      2.00000
     47     -12.2762      2.00000
     48     -12.1599      2.00000
     49     -12.1303      2.00000
     50     -12.1110      2.00000
     51     -12.0404      2.00000
     52     -12.0150      2.00000
     53     -11.9564      2.00000
     54     -11.7881      2.00000
     55     -11.7831      2.00000
     56     -11.7573      2.00000
     57     -11.6748      2.00000
     58     -11.4632      2.00000
     59     -11.4046      2.00000
     60     -11.3995      2.00000
     61     -11.3102      2.00000
     62     -11.2839      2.00000
     63     -11.1873      2.00000
     64     -11.0977      2.00000
     65     -11.0849      2.00000
     66     -11.0616      2.00000
     67     -10.8604      2.00000
     68     -10.6811      2.00000
     69     -10.6646      2.00000
     70     -10.2774      2.00000
     71     -10.2714      2.00000
     72     -10.1071      2.00000
     73     -10.1000      2.00000
     74     -10.0771      2.00000
     75     -10.0651      2.00000
     76      -9.6090      2.00000
     77      -9.5169      2.00000
     78      -9.4280      2.00000
     79      -9.4047      2.00000
     80      -9.3202      2.00000
     81      -9.3053      2.00000
     82      -8.9091      2.00000
     83      -8.7141      2.00000
     84      -8.6916      2.00000
     85      -8.6683      2.00000
     86      -8.5671      2.00000
     87      -8.5529      2.00000
     88      -8.1556      2.00000
     89      -7.9864      2.00000
     90      -7.9516      2.00000
     91      -7.9300      2.00000
     92      -7.8193      2.00000
     93      -7.8007      2.00000
     94      -7.4521      2.00000
     95      -7.3792      2.00000
     96      -7.2011      2.00000
     97      -7.1668      2.00000
     98      -7.1458      2.00000
     99      -7.1330      2.00000
    100      -6.9715      2.00000
    101      -6.6521      2.00000
    102      -6.6221      2.00000
    103      -6.1343      2.00000
    104      -6.0896      2.00000
    105      -6.0607      2.00000
    106      -5.9664      2.00000
    107      -5.8849      2.00000
    108      -5.8038      2.00000
    109      -5.7066      2.00000
    110      -5.6497      2.00000
    111      -5.5426      2.00000
    112      -5.3407      1.99998
    113      -5.3049      1.99982
    114      -5.2643      1.99851
    115      -5.2287      1.99250
    116      -5.2141      1.98642
    117      -5.1757      1.94573
    118      -5.1604      1.91236
    119      -5.1161      1.72022
    120      -5.1046      1.64147
    121      -4.9703      0.32663
    122      -4.9143      0.07624
    123      -4.6690      0.00000
    124      -4.4466      0.00000
    125      -4.2744      0.00000
    126      -4.1661      0.00000
    127      -4.1124      0.00000
    128      -3.9063      0.00000
    129      -3.8493      0.00000
    130      -3.6756      0.00000
    131      -3.5811      0.00000
    132      -3.4248      0.00000
    133      -3.3284      0.00000
    134      -3.1963      0.00000
    135      -3.1636      0.00000
    136      -3.0840      0.00000
    137      -2.9711      0.00000
    138      -2.8125      0.00000
    139      -2.7214      0.00000
    140      -2.6473      0.00000
    141      -2.5870      0.00000
    142      -2.5625      0.00000
    143      -2.4187      0.00000
    144      -2.3605      0.00000
    145      -2.1814      0.00000
    146      -2.1592      0.00000
    147      -2.0923      0.00000
    148      -2.0483      0.00000
    149      -2.0223      0.00000
    150      -1.9854      0.00000
    151      -1.9307      0.00000
    152      -1.7979      0.00000
    153      -1.6721      0.00000
    154      -1.4880      0.00000
    155      -1.4441      0.00000
    156      -1.4218      0.00000
    157      -1.3523      0.00000
    158      -1.3306      0.00000
    159      -1.2577      0.00000
    160      -1.0637      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1635      2.00000
      2     -26.0838      2.00000
      3     -26.0437      2.00000
      4     -25.8836      2.00000
      5     -25.4714      2.00000
      6     -25.1577      2.00000
      7     -24.6888      2.00000
      8     -24.1347      2.00000
      9     -24.1099      2.00000
     10     -23.4597      2.00000
     11     -23.3500      2.00000
     12     -22.7224      2.00000
     13     -22.5947      2.00000
     14     -21.9797      2.00000
     15     -21.8461      2.00000
     16     -21.2206      2.00000
     17     -21.1837      2.00000
     18     -20.6971      2.00000
     19     -20.0612      2.00000
     20     -19.8716      2.00000
     21     -19.6567      2.00000
     22     -19.6089      2.00000
     23     -19.5135      2.00000
     24     -19.5012      2.00000
     25     -17.9117      2.00000
     26     -17.8734      2.00000
     27     -17.8242      2.00000
     28     -17.7217      2.00000
     29     -17.3070      2.00000
     30     -17.0969      2.00000
     31     -16.5008      2.00000
     32     -16.0572      2.00000
     33     -16.0126      2.00000
     34     -15.4437      2.00000
     35     -15.2769      2.00000
     36     -14.6957      2.00000
     37     -14.5373      2.00000
     38     -13.9146      2.00000
     39     -13.8262      2.00000
     40     -13.1760      2.00000
     41     -13.1350      2.00000
     42     -12.5964      2.00000
     43     -12.5254      2.00000
     44     -12.4222      2.00000
     45     -12.3890      2.00000
     46     -12.3284      2.00000
     47     -12.2642      2.00000
     48     -12.1612      2.00000
     49     -12.1364      2.00000
     50     -12.1117      2.00000
     51     -12.0442      2.00000
     52     -12.0194      2.00000
     53     -11.9457      2.00000
     54     -11.7906      2.00000
     55     -11.7832      2.00000
     56     -11.7552      2.00000
     57     -11.6756      2.00000
     58     -11.4632      2.00000
     59     -11.4048      2.00000
     60     -11.4003      2.00000
     61     -11.3102      2.00000
     62     -11.2841      2.00000
     63     -11.1873      2.00000
     64     -11.0977      2.00000
     65     -11.0849      2.00000
     66     -11.0606      2.00000
     67     -10.8603      2.00000
     68     -10.6818      2.00000
     69     -10.6648      2.00000
     70     -10.2770      2.00000
     71     -10.2718      2.00000
     72     -10.1013      2.00000
     73     -10.0961      2.00000
     74     -10.0836      2.00000
     75     -10.0681      2.00000
     76      -9.6090      2.00000
     77      -9.5170      2.00000
     78      -9.4271      2.00000
     79      -9.4031      2.00000
     80      -9.3218      2.00000
     81      -9.3062      2.00000
     82      -8.9091      2.00000
     83      -8.7141      2.00000
     84      -8.6909      2.00000
     85      -8.6666      2.00000
     86      -8.5685      2.00000
     87      -8.5537      2.00000
     88      -8.1556      2.00000
     89      -7.9863      2.00000
     90      -7.9511      2.00000
     91      -7.9286      2.00000
     92      -7.8207      2.00000
     93      -7.8013      2.00000
     94      -7.4521      2.00000
     95      -7.3792      2.00000
     96      -7.1985      2.00000
     97      -7.1643      2.00000
     98      -7.1490      2.00000
     99      -7.1346      2.00000
    100      -6.9718      2.00000
    101      -6.6522      2.00000
    102      -6.6216      2.00000
    103      -6.1342      2.00000
    104      -6.0894      2.00000
    105      -6.0608      2.00000
    106      -5.9652      2.00000
    107      -5.8867      2.00000
    108      -5.8048      2.00000
    109      -5.7038      2.00000
    110      -5.6517      2.00000
    111      -5.5403      2.00000
    112      -5.3416      1.99998
    113      -5.3079      1.99985
    114      -5.2648      1.99855
    115      -5.2283      1.99238
    116      -5.2128      1.98570
    117      -5.1781      1.94985
    118      -5.1590      1.90866
    119      -5.1152      1.71478
    120      -5.1034      1.63292
    121      -4.9412      0.16379
    122      -4.9110      0.06887
    123      -4.7360      0.00002
    124      -4.4173      0.00000
    125      -4.2618      0.00000
    126      -4.1695      0.00000
    127      -4.0783      0.00000
    128      -3.9426      0.00000
    129      -3.8982      0.00000
    130      -3.6664      0.00000
    131      -3.6153      0.00000
    132      -3.4256      0.00000
    133      -3.2209      0.00000
    134      -3.1546      0.00000
    135      -3.1091      0.00000
    136      -3.0422      0.00000
    137      -2.9724      0.00000
    138      -2.8412      0.00000
    139      -2.7967      0.00000
    140      -2.7051      0.00000
    141      -2.6565      0.00000
    142      -2.6013      0.00000
    143      -2.5057      0.00000
    144      -2.3474      0.00000
    145      -2.1640      0.00000
    146      -2.1402      0.00000
    147      -2.1251      0.00000
    148      -2.0531      0.00000
    149      -2.0331      0.00000
    150      -1.9980      0.00000
    151      -1.8748      0.00000
    152      -1.6381      0.00000
    153      -1.5419      0.00000
    154      -1.4624      0.00000
    155      -1.4194      0.00000
    156      -1.3813      0.00000
    157      -1.3552      0.00000
    158      -1.2712      0.00000
    159      -1.2240      0.00000
    160      -1.0735      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1496      2.00000
      2     -26.0879      2.00000
      3     -26.0397      2.00000
      4     -25.8822      2.00000
      5     -25.4697      2.00000
      6     -25.1557      2.00000
      7     -24.6857      2.00000
      8     -24.1322      2.00000
      9     -24.1070      2.00000
     10     -23.4571      2.00000
     11     -23.3474      2.00000
     12     -22.7198      2.00000
     13     -22.5920      2.00000
     14     -21.9770      2.00000
     15     -21.8434      2.00000
     16     -21.2178      2.00000
     17     -21.1812      2.00000
     18     -20.6948      2.00000
     19     -20.0575      2.00000
     20     -19.8667      2.00000
     21     -19.6412      2.00000
     22     -19.6195      2.00000
     23     -19.5152      2.00000
     24     -19.5025      2.00000
     25     -17.9067      2.00000
     26     -17.8649      2.00000
     27     -17.8166      2.00000
     28     -17.7163      2.00000
     29     -17.3049      2.00000
     30     -17.0927      2.00000
     31     -16.4981      2.00000
     32     -16.0552      2.00000
     33     -16.0099      2.00000
     34     -15.4415      2.00000
     35     -15.2751      2.00000
     36     -14.6939      2.00000
     37     -14.5355      2.00000
     38     -13.9126      2.00000
     39     -13.8246      2.00000
     40     -13.1743      2.00000
     41     -13.1334      2.00000
     42     -12.5943      2.00000
     43     -12.5551      2.00000
     44     -12.4585      2.00000
     45     -12.4485      2.00000
     46     -12.4264      2.00000
     47     -12.2987      2.00000
     48     -12.2363      2.00000
     49     -12.1909      2.00000
     50     -12.1116      2.00000
     51     -12.0399      2.00000
     52     -12.0294      2.00000
     53     -11.9313      2.00000
     54     -11.7895      2.00000
     55     -11.7805      2.00000
     56     -11.7535      2.00000
     57     -11.6824      2.00000
     58     -11.4618      2.00000
     59     -11.4368      2.00000
     60     -11.4102      2.00000
     61     -11.3082      2.00000
     62     -11.2882      2.00000
     63     -11.1889      2.00000
     64     -11.0939      2.00000
     65     -11.0902      2.00000
     66     -11.0848      2.00000
     67     -10.8696      2.00000
     68     -10.7060      2.00000
     69     -10.6983      2.00000
     70     -10.2865      2.00000
     71     -10.2757      2.00000
     72     -10.1435      2.00000
     73     -10.1223      2.00000
     74     -10.0987      2.00000
     75     -10.0768      2.00000
     76      -9.6146      2.00000
     77      -9.5234      2.00000
     78      -9.4423      2.00000
     79      -9.4350      2.00000
     80      -9.3383      2.00000
     81      -9.3300      2.00000
     82      -8.9145      2.00000
     83      -8.7199      2.00000
     84      -8.7063      2.00000
     85      -8.7022      2.00000
     86      -8.5853      2.00000
     87      -8.5778      2.00000
     88      -8.1612      2.00000
     89      -7.9931      2.00000
     90      -7.9704      2.00000
     91      -7.9637      2.00000
     92      -7.8316      2.00000
     93      -7.8285      2.00000
     94      -7.4596      2.00000
     95      -7.3877      2.00000
     96      -7.2275      2.00000
     97      -7.1953      2.00000
     98      -7.1622      2.00000
     99      -7.1523      2.00000
    100      -6.9747      2.00000
    101      -6.6611      2.00000
    102      -6.6497      2.00000
    103      -6.1755      2.00000
    104      -6.1256      2.00000
    105      -6.0998      2.00000
    106      -6.0189      2.00000
    107      -5.8915      2.00000
    108      -5.8163      2.00000
    109      -5.7587      2.00000
    110      -5.6168      2.00000
    111      -5.5083      2.00000
    112      -5.3501      1.99999
    113      -5.3369      1.99997
    114      -5.2579      1.99797
    115      -5.2135      1.98605
    116      -5.2051      1.98071
    117      -5.1756      1.94557
    118      -5.1305      1.80142
    119      -5.1118      1.69263
    120      -5.0875      1.50153
    121      -5.0423      1.02969
    122      -4.7356      0.00002
    123      -4.6369      0.00000
    124      -4.5951      0.00000
    125      -4.2356      0.00000
    126      -4.1695      0.00000
    127      -4.1148      0.00000
    128      -3.8133      0.00000
    129      -3.6497      0.00000
    130      -3.5469      0.00000
    131      -3.4814      0.00000
    132      -3.2859      0.00000
    133      -3.1074      0.00000
    134      -3.0460      0.00000
    135      -2.9571      0.00000
    136      -2.7649      0.00000
    137      -2.6609      0.00000
    138      -2.5154      0.00000
    139      -2.4123      0.00000
    140      -2.3565      0.00000
    141      -2.2600      0.00000
    142      -2.2408      0.00000
    143      -2.1984      0.00000
    144      -2.1822      0.00000
    145      -2.0013      0.00000
    146      -1.9367      0.00000
    147      -1.8786      0.00000
    148      -1.7728      0.00000
    149      -1.6818      0.00000
    150      -1.6322      0.00000
    151      -1.5659      0.00000
    152      -1.4876      0.00000
    153      -1.4446      0.00000
    154      -1.3792      0.00000
    155      -1.3143      0.00000
    156      -1.2732      0.00000
    157      -1.2457      0.00000
    158      -1.1991      0.00000
    159      -1.1060      0.00000
    160      -0.9922      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1496      2.00000
      2     -26.0879      2.00000
      3     -26.0397      2.00000
      4     -25.8822      2.00000
      5     -25.4697      2.00000
      6     -25.1557      2.00000
      7     -24.6857      2.00000
      8     -24.1322      2.00000
      9     -24.1070      2.00000
     10     -23.4571      2.00000
     11     -23.3474      2.00000
     12     -22.7198      2.00000
     13     -22.5920      2.00000
     14     -21.9770      2.00000
     15     -21.8434      2.00000
     16     -21.2178      2.00000
     17     -21.1812      2.00000
     18     -20.6948      2.00000
     19     -20.0575      2.00000
     20     -19.8667      2.00000
     21     -19.6412      2.00000
     22     -19.6195      2.00000
     23     -19.5152      2.00000
     24     -19.5025      2.00000
     25     -17.9067      2.00000
     26     -17.8651      2.00000
     27     -17.8164      2.00000
     28     -17.7164      2.00000
     29     -17.3049      2.00000
     30     -17.0927      2.00000
     31     -16.4981      2.00000
     32     -16.0552      2.00000
     33     -16.0099      2.00000
     34     -15.4415      2.00000
     35     -15.2751      2.00000
     36     -14.6939      2.00000
     37     -14.5355      2.00000
     38     -13.9126      2.00000
     39     -13.8246      2.00000
     40     -13.1743      2.00000
     41     -13.1334      2.00000
     42     -12.5943      2.00000
     43     -12.5560      2.00000
     44     -12.4630      2.00000
     45     -12.4542      2.00000
     46     -12.4233      2.00000
     47     -12.2982      2.00000
     48     -12.2248      2.00000
     49     -12.1783      2.00000
     50     -12.1114      2.00000
     51     -12.0417      2.00000
     52     -12.0358      2.00000
     53     -11.9482      2.00000
     54     -11.7918      2.00000
     55     -11.7805      2.00000
     56     -11.7414      2.00000
     57     -11.6827      2.00000
     58     -11.4618      2.00000
     59     -11.4379      2.00000
     60     -11.4110      2.00000
     61     -11.3082      2.00000
     62     -11.2886      2.00000
     63     -11.1889      2.00000
     64     -11.0937      2.00000
     65     -11.0884      2.00000
     66     -11.0852      2.00000
     67     -10.8695      2.00000
     68     -10.7058      2.00000
     69     -10.6994      2.00000
     70     -10.2863      2.00000
     71     -10.2762      2.00000
     72     -10.1373      2.00000
     73     -10.1203      2.00000
     74     -10.1004      2.00000
     75     -10.0828      2.00000
     76      -9.6147      2.00000
     77      -9.5237      2.00000
     78      -9.4409      2.00000
     79      -9.4329      2.00000
     80      -9.3397      2.00000
     81      -9.3316      2.00000
     82      -8.9147      2.00000
     83      -8.7209      2.00000
     84      -8.7042      2.00000
     85      -8.7007      2.00000
     86      -8.5862      2.00000
     87      -8.5793      2.00000
     88      -8.1614      2.00000
     89      -7.9935      2.00000
     90      -7.9683      2.00000
     91      -7.9629      2.00000
     92      -7.8320      2.00000
     93      -7.8303      2.00000
     94      -7.4597      2.00000
     95      -7.3880      2.00000
     96      -7.2232      2.00000
     97      -7.1939      2.00000
     98      -7.1660      2.00000
     99      -7.1535      2.00000
    100      -6.9753      2.00000
    101      -6.6611      2.00000
    102      -6.6485      2.00000
    103      -6.1760      2.00000
    104      -6.1263      2.00000
    105      -6.1008      2.00000
    106      -6.0168      2.00000
    107      -5.8901      2.00000
    108      -5.8156      2.00000
    109      -5.7603      2.00000
    110      -5.6192      2.00000
    111      -5.5070      2.00000
    112      -5.3510      1.99999
    113      -5.3363      1.99997
    114      -5.2582      1.99800
    115      -5.2117      1.98506
    116      -5.2048      1.98051
    117      -5.1796      1.95220
    118      -5.1350      1.82253
    119      -5.1063      1.65431
    120      -5.0857      1.48538
    121      -5.0450      1.06034
    122      -4.7448      0.00003
    123      -4.6510      0.00000
    124      -4.5503      0.00000
    125      -4.2572      0.00000
    126      -4.1714      0.00000
    127      -4.1272      0.00000
    128      -3.7834      0.00000
    129      -3.6528      0.00000
    130      -3.5408      0.00000
    131      -3.4865      0.00000
    132      -3.2837      0.00000
    133      -3.1574      0.00000
    134      -3.0896      0.00000
    135      -2.8656      0.00000
    136      -2.7651      0.00000
    137      -2.6564      0.00000
    138      -2.4950      0.00000
    139      -2.4320      0.00000
    140      -2.3303      0.00000
    141      -2.2608      0.00000
    142      -2.2269      0.00000
    143      -2.1870      0.00000
    144      -2.1599      0.00000
    145      -2.0243      0.00000
    146      -2.0005      0.00000
    147      -1.9440      0.00000
    148      -1.7746      0.00000
    149      -1.7176      0.00000
    150      -1.6305      0.00000
    151      -1.5867      0.00000
    152      -1.5109      0.00000
    153      -1.4608      0.00000
    154      -1.3432      0.00000
    155      -1.3196      0.00000
    156      -1.2689      0.00000
    157      -1.2478      0.00000
    158      -1.1030      0.00000
    159      -1.0389      0.00000
    160      -0.9913      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1495      2.00000
      2     -26.0879      2.00000
      3     -26.0397      2.00000
      4     -25.8822      2.00000
      5     -25.4697      2.00000
      6     -25.1557      2.00000
      7     -24.6857      2.00000
      8     -24.1322      2.00000
      9     -24.1070      2.00000
     10     -23.4571      2.00000
     11     -23.3474      2.00000
     12     -22.7198      2.00000
     13     -22.5920      2.00000
     14     -21.9770      2.00000
     15     -21.8434      2.00000
     16     -21.2178      2.00000
     17     -21.1812      2.00000
     18     -20.6948      2.00000
     19     -20.0575      2.00000
     20     -19.8667      2.00000
     21     -19.6412      2.00000
     22     -19.6195      2.00000
     23     -19.5151      2.00000
     24     -19.5026      2.00000
     25     -17.9067      2.00000
     26     -17.8654      2.00000
     27     -17.8159      2.00000
     28     -17.7165      2.00000
     29     -17.3048      2.00000
     30     -17.0927      2.00000
     31     -16.4981      2.00000
     32     -16.0551      2.00000
     33     -16.0099      2.00000
     34     -15.4415      2.00000
     35     -15.2751      2.00000
     36     -14.6939      2.00000
     37     -14.5355      2.00000
     38     -13.9126      2.00000
     39     -13.8246      2.00000
     40     -13.1742      2.00000
     41     -13.1335      2.00000
     42     -12.5943      2.00000
     43     -12.5577      2.00000
     44     -12.4707      2.00000
     45     -12.4593      2.00000
     46     -12.4211      2.00000
     47     -12.2978      2.00000
     48     -12.2042      2.00000
     49     -12.1536      2.00000
     50     -12.1109      2.00000
     51     -12.0519      2.00000
     52     -12.0455      2.00000
     53     -11.9740      2.00000
     54     -11.7935      2.00000
     55     -11.7805      2.00000
     56     -11.7257      2.00000
     57     -11.6834      2.00000
     58     -11.4619      2.00000
     59     -11.4396      2.00000
     60     -11.4121      2.00000
     61     -11.3082      2.00000
     62     -11.2893      2.00000
     63     -11.1890      2.00000
     64     -11.0934      2.00000
     65     -11.0865      2.00000
     66     -11.0847      2.00000
     67     -10.8694      2.00000
     68     -10.7056      2.00000
     69     -10.7012      2.00000
     70     -10.2859      2.00000
     71     -10.2771      2.00000
     72     -10.1224      2.00000
     73     -10.1157      2.00000
     74     -10.1045      2.00000
     75     -10.0975      2.00000
     76      -9.6149      2.00000
     77      -9.5241      2.00000
     78      -9.4386      2.00000
     79      -9.4294      2.00000
     80      -9.3420      2.00000
     81      -9.3344      2.00000
     82      -8.9149      2.00000
     83      -8.7221      2.00000
     84      -8.7016      2.00000
     85      -8.6977      2.00000
     86      -8.5878      2.00000
     87      -8.5818      2.00000
     88      -8.1618      2.00000
     89      -7.9940      2.00000
     90      -7.9653      2.00000
     91      -7.9612      2.00000
     92      -7.8335      2.00000
     93      -7.8327      2.00000
     94      -7.4599      2.00000
     95      -7.3885      2.00000
     96      -7.2144      2.00000
     97      -7.1916      2.00000
     98      -7.1740      2.00000
     99      -7.1555      2.00000
    100      -6.9764      2.00000
    101      -6.6612      2.00000
    102      -6.6466      2.00000
    103      -6.1769      2.00000
    104      -6.1274      2.00000
    105      -6.1023      2.00000
    106      -6.0134      2.00000
    107      -5.8877      2.00000
    108      -5.8144      2.00000
    109      -5.7627      2.00000
    110      -5.6231      2.00000
    111      -5.5052      2.00000
    112      -5.3523      1.99999
    113      -5.3355      1.99997
    114      -5.2587      1.99806
    115      -5.2091      1.98348
    116      -5.2041      1.97995
    117      -5.1849      1.96004
    118      -5.1412      1.84928
    119      -5.0989      1.59832
    120      -5.0834      1.46420
    121      -5.0492      1.10821
    122      -4.7609      0.00008
    123      -4.6480      0.00000
    124      -4.4971      0.00000
    125      -4.2852      0.00000
    126      -4.2096      0.00000
    127      -4.1182      0.00000
    128      -3.7444      0.00000
    129      -3.6476      0.00000
    130      -3.5504      0.00000
    131      -3.4662      0.00000
    132      -3.2837      0.00000
    133      -3.2663      0.00000
    134      -3.0717      0.00000
    135      -2.7958      0.00000
    136      -2.7653      0.00000
    137      -2.6397      0.00000
    138      -2.4734      0.00000
    139      -2.4035      0.00000
    140      -2.3292      0.00000
    141      -2.2460      0.00000
    142      -2.2243      0.00000
    143      -2.1860      0.00000
    144      -2.1396      0.00000
    145      -2.0721      0.00000
    146      -2.0368      0.00000
    147      -1.9914      0.00000
    148      -1.9206      0.00000
    149      -1.7061      0.00000
    150      -1.6189      0.00000
    151      -1.5868      0.00000
    152      -1.5142      0.00000
    153      -1.4503      0.00000
    154      -1.3807      0.00000
    155      -1.3291      0.00000
    156      -1.2805      0.00000
    157      -1.2082      0.00000
    158      -1.0699      0.00000
    159      -0.9739      0.00000
    160      -0.9022      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
 10.535  14.017  -0.000  -0.002   0.001   0.000   0.010  -0.005
 14.017  18.649  -0.000  -0.002   0.001   0.000   0.014  -0.007
 -0.000  -0.000  -4.605   0.000   0.000   9.007  -0.000  -0.000
 -0.002  -0.002   0.000  -4.635   0.011  -0.000   9.054  -0.017
  0.001   0.001   0.000   0.011  -4.609  -0.000  -0.017   9.012
  0.000   0.000   9.007  -0.000  -0.000 -19.766   0.000   0.000
  0.010   0.014  -0.000   9.054  -0.017   0.000 -19.838   0.025
 -0.005  -0.007  -0.000  -0.017   9.012   0.000   0.025 -19.773
 total augmentation occupancy for first ion, spin component:            1
  8.662  -3.904   0.000  -1.111   0.409   0.000  -0.208   0.075
 -3.904   1.880   0.000   0.678  -0.254   0.000   0.126  -0.045
  0.000   0.000   1.223   0.000   0.000   0.074   0.000   0.000
 -1.111   0.678   0.000   2.191  -0.342   0.000   0.229  -0.054
  0.409  -0.254   0.000  -0.342   1.351   0.000  -0.054   0.093
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.208   0.126   0.000   0.229  -0.054   0.000   0.027  -0.008
  0.075  -0.045   0.000  -0.054   0.093   0.000  -0.008   0.007


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


    CHARGE:  cpu time      0.9306: real time      0.9389
    FORLOC:  cpu time      0.1382: real time      0.1391
    FORNL :  cpu time     15.7923: real time     15.9043
    STRESS:  cpu time     14.7111: real time     14.8351
    FORCOR:  cpu time      0.3854: real time      0.3879
    FORHAR:  cpu time      0.2029: real time      0.2042
    MIXING:  cpu time      0.0318: real time      0.0320
    OFIELD:  cpu time      0.0002: real time      0.0006

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

         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)   -4.28566

 E6    (eV) :    -3.1940
 E8    (eV) :    -1.0916
 % E8        : 25.47
    FORVDW:  cpu time      0.2654: real time      0.2673

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    72.24399    72.24399    72.24399
  Ewald  213026.94301212891.49589************     0.00000    -0.00000 -2295.53891
  Hartree216433.32273216771.56760************     0.00000    -0.00000  -676.35950
  E(xc)    -934.07136  -937.42432  -907.18707    -0.00000     0.00000   -10.86604
  Local  ************************424908.79551    -0.00000     0.00000  2712.25186
  n-local  -345.03184  -330.65875  -446.59190    -0.04242    -0.01965    40.85635
  augment    12.92770    12.97118    12.69259     0.00000     0.00000     0.06298
  Kinetic  4116.32164  4194.65220  3553.72775     0.19833     0.06340   225.27090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.42042    -5.41062    -4.31587     0.00000    -0.00000    -0.21061
  -------------------------------------------------------------------------------------
  Total       1.34542     0.47590    11.10794     0.00000     0.00000    -4.53297
  in kB       0.60726     0.21480     5.01358     0.00000     0.00000    -2.04596
  external pressure =        1.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3549.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -20.564098051  0.000000000 58.385653811     0.000000000  0.000000000  0.017127495

  length of vectors
    12.781819049  4.756604528 61.901265735     0.082947006  0.210234001  0.017127495


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.166E+02 -.100E-12 -.896E+03   -.184E+02 -.281E-15 0.900E+03   0.155E+01 0.000E+00 -.334E+01   0.287E-05 0.618E-14 -.396E-04
   0.554E+02 -.408E-13 -.526E+03   -.571E+02 -.195E-14 0.532E+03   0.178E+01 0.000E+00 -.492E+01   0.722E-05 0.282E-14 -.575E-04
   0.693E+02 -.241E-11 -.855E+03   -.706E+02 -.381E-14 0.859E+03   0.133E+01 0.000E+00 -.376E+01   -.483E-06 -.533E-14 -.489E-04
   0.523E+02 0.650E-13 0.163E+03   -.540E+02 -.414E-14 -.158E+03   0.180E+01 0.000E+00 -.485E+01   -.554E-05 -.487E-14 -.319E-04
   0.380E+02 -.725E-13 0.158E+03   -.397E+02 -.264E-14 -.153E+03   0.178E+01 0.000E+00 -.484E+01   0.392E-05 0.127E-13 -.196E-04
   0.318E+02 0.178E-12 0.488E+03   -.335E+02 -.205E-14 -.483E+03   0.169E+01 0.000E+00 -.469E+01   -.211E-04 -.104E-13 0.154E-05
   0.498E+02 0.169E-12 -.186E+03   -.514E+02 0.925E-15 0.191E+03   0.174E+01 0.000E+00 -.474E+01   0.104E-05 0.101E-13 -.472E-04
   0.536E+02 -.504E-12 0.324E+03   -.554E+02 0.108E-14 -.318E+03   0.187E+01 0.000E+00 -.505E+01   0.452E-05 0.190E-14 -.277E-04
   0.870E+02 -.205E-12 0.656E+03   -.888E+02 -.225E-14 -.649E+03   0.161E+01 0.000E+00 -.532E+01   0.254E-04 0.211E-14 -.406E-04
   0.462E+02 0.846E-13 -.140E+02   -.479E+02 -.180E-14 0.192E+02   0.178E+01 0.000E+00 -.486E+01   0.157E-04 0.228E-14 -.413E-04
   0.333E+02 0.709E-13 0.345E+03   -.349E+02 0.234E-14 -.340E+03   0.160E+01 0.000E+00 -.418E+01   -.434E-05 0.276E-14 0.908E-05
   0.609E+02 -.239E-11 0.526E+03   -.625E+02 -.691E-15 -.521E+03   0.156E+01 0.000E+00 -.462E+01   0.201E-04 -.522E-14 -.202E-04
   0.445E+02 -.303E-12 -.352E+03   -.462E+02 -.260E-14 0.358E+03   0.178E+01 0.000E+00 -.485E+01   0.977E-05 0.121E-14 -.581E-04
   0.345E+02 -.268E-13 -.685E+03   -.363E+02 0.100E-14 0.690E+03   0.190E+01 0.000E+00 -.517E+01   -.947E-06 0.576E-14 -.663E-04
   0.437E+02 -.943E-13 0.760E+03   -.461E+02 0.494E-15 -.753E+03   0.182E+01 0.000E+00 -.531E+01   -.106E-04 -.266E-14 -.275E-04
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   -.402E+02 0.488E-12 0.235E+03   0.532E+02 0.236E-14 -.272E+03   -.128E+02 0.000E+00 0.372E+02   0.562E-05 0.339E-14 -.523E-04
   -.386E+02 0.138E-13 -.192E+03   0.517E+02 0.120E-14 0.155E+03   -.129E+02 0.000E+00 0.372E+02   0.109E-04 -.134E-13 -.668E-04
   -.570E+02 -.538E-13 -.400E+03   0.700E+02 0.570E-14 0.363E+03   -.127E+02 0.000E+00 0.371E+02   0.326E-06 -.764E-14 -.835E-04
   -.971E+02 0.318E-12 -.818E+03   0.110E+03 0.103E-14 0.781E+03   -.122E+02 0.000E+00 0.372E+02   0.606E-05 -.158E-13 -.676E-04
 -----------------------------------------------------------------------------------------------
   0.234E+03 -.282E-11 -.657E+03   0.227E-12 0.397E-14 0.909E-12   -.221E+03 0.000E+00 0.661E+03   -.266E-04 -.165E-12 -.199E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -12.68675      0.00000     36.02025        -0.345996      0.000000      0.781245
     -7.48572      0.00000     33.35021        -0.061044      0.000000      0.255501
     -6.29584      2.37830     36.02025        -0.107304      0.000000      0.460857
     -9.86549      0.00000     28.01013        -0.069554      0.000000      0.241851
     -3.47458      2.37830     28.01013        -0.061781      0.000000      0.249141
     -4.66446      0.00000     25.34008        -0.161125      0.000000      0.555795
     -8.67561      2.37830     30.68017        -0.073903      0.000000      0.272625
     -7.26498      2.37830     26.67511        -0.055461      0.000000      0.206281
     -8.45486      0.00000     24.00506        -0.380914      0.000000      1.099880
     -6.07509      0.00000     29.34515        -0.066598      0.000000      0.255982
     -0.87407      0.00000     26.67511        -0.183669      0.000000      0.578132
      1.72645      2.37830     25.34008        -0.225744      0.000000      0.705965
     -4.88521      2.37830     32.01519        -0.068656      0.000000      0.262788
     -3.69532      0.00000     34.68523        -0.060919      0.000000      0.228426
     -5.85435      2.37830     22.67004        -0.717992      0.000000      1.936864
     -1.09481      2.37830     33.35021        -0.079803      0.000000      0.265570
     -2.28470      0.00000     30.68017        -0.077444      0.000000      0.283764
    -11.27612      0.00000     32.01519        -0.083337      0.000000      0.287817
     -8.89635      0.00000     37.35528        -0.482754      0.000000      1.724715
     -5.10595      0.00000     38.69030        -0.797831      0.000000      2.241311
      0.31582      2.37830     29.34515        -0.080476      0.000000      0.290703
     -2.06395      2.37830     24.00506        -0.549508      0.000000      1.564553
    -10.08623      2.37830     34.68523        -0.162266      0.000000      0.575756
     -2.50544      2.37830     37.35528        -0.453609      0.000000      0.848350
     -9.03852      2.37830     31.71055         0.011428      0.000000     -0.567199
    -11.63903      0.00000     33.04557        -0.004249      0.000000     -0.567268
     -5.24812      2.37830     33.04557        -0.003285      0.000000     -0.506476
     -0.04709      2.37830     30.37553        -0.011677      0.000000     -0.544334
     -2.64761      0.00000     31.71055        -0.016464      0.000000     -0.503942
     -6.43800      0.00000     30.37553        -0.003902      0.000000     -0.508167
    -10.44915      2.37830     35.71561         0.085813      0.000000     -0.684597
    -10.22840      0.00000     29.04051        -0.017449      0.000000     -0.537626
     -5.02737      0.00000     26.37046         0.003950      0.000000     -0.484645
     -3.83749      2.37830     29.04051         0.003172      0.000000     -0.514691
    -13.04966      0.00000     37.05063         0.066036      0.000000     -0.597070
     -6.21726      2.37830     23.70042        -0.046019      0.000000     -0.312843
     -1.45772      2.37830     34.38059        -0.043275      0.000000     -0.492092
     -7.84863      0.00000     34.38059        -0.008126      0.000000     -0.449132
     -6.65875      2.37830     37.05063         0.022237      0.000000     -0.483468
     -7.62789      2.37830     27.70548        -0.017033      0.000000     -0.492149
     -8.81777      0.00000     25.03544        -0.125050      0.000000     -0.431658
     -2.86835      2.37830     38.38565         0.042464      0.000000     -0.537956
     -1.23698      0.00000     27.70548         0.022724      0.000000     -0.567269
      1.36354      2.37830     26.37046        -0.056079      0.000000     -0.560731
     -5.46887      0.00000     39.72068         0.061378      0.000000     -0.633396
     -2.42686      2.37830     25.03544         0.006860      0.000000     -0.418553
     -9.25926      0.00000     38.38565         0.057167      0.000000     -0.587504
     -4.05824      0.00000     35.71561        -0.073616      0.000000     -0.341127
     -5.91050      2.37830     34.92621         0.034915      0.000000      0.264193
    -12.30141      0.00000     34.92621         0.226813      0.000000      0.089514
     -9.70090      2.37830     33.59119         0.029966      0.000000      0.311765
     -8.51102      0.00000     36.26123         0.391643      0.000000     -0.874937
     -0.70948      2.37830     32.25617         0.099329      0.000000      0.253442
      0.70115      2.37830     28.25110         0.100616      0.000000      0.266132
     -4.49987      2.37830     30.92114         0.072079      0.000000      0.249306
     -8.06952      0.00000     22.91102         0.550984      0.000000     -0.911909
     -5.46901      2.37830     21.57600         0.759462      0.000000     -1.804479
     -4.27913      0.00000     24.24604         0.204265      0.000000     -0.271560
     -1.67861      2.37830     22.91102         0.601782      0.000000     -1.419873
     -0.48873      0.00000     25.58106         0.205886      0.000000     -0.212543
      2.11178      2.37830     24.24604         0.394643      0.000000     -0.422629
     -9.48015      0.00000     26.91608         0.123625      0.000000      0.242128
     -6.87964      2.37830     25.58106         0.086489      0.000000      0.202691
     -5.68976      0.00000     28.25110         0.066078      0.000000      0.248335
     -3.08924      2.37830     26.91608         0.053642      0.000000      0.229227
     -1.89936      0.00000     29.58612         0.074014      0.000000      0.263867
     -4.72062      0.00000     37.59625         0.687795      0.000000     -1.427738
    -10.89078      0.00000     30.92114         0.089931      0.000000      0.260726
     -8.29027      2.37830     29.58612         0.080438      0.000000      0.254152
     -7.10039      0.00000     32.25617         0.070971      0.000000      0.233710
     -3.30999      0.00000     33.59119         0.101527      0.000000      0.215776
     -2.12011      2.37830     36.26123         0.343785      0.000000     -0.089274
 -----------------------------------------------------------------------------------
    total drift:                               12.566721     -0.000000      4.425900


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -474.64932480 eV

  energy  without entropy=     -474.49108090  energy(sigma->0) =     -474.57020285
 


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


    POTLOK:  cpu time      0.3127: real time      0.3149


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


 writing wavefunctions
     LOOP+:  cpu time   2722.2764: real time   2747.9456
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   393395. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      78393. kBytes
   fftplans  :      46449. kBytes
   grid      :      81371. kBytes
   one-center:         27. kBytes
   wavefun   :     157155. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2750.950
                            User time (sec):     2642.387
                          System time (sec):      108.563
                         Elapsed time (sec):     2781.612
  
                   Maximum memory used (kb):      635484.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       591762
                          Major page faults:          151
                 Voluntary context switches:         2383
