 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.21  21:51:38
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.675-  35 1.09  67 1.16
   2  0.000  0.000  0.613-  38 1.09  50 1.16
   3  0.500  0.500  0.660-  39 1.09  49 1.16
   4  0.000  0.000  0.488-  32 1.09  66 1.16
   5  0.500  0.500  0.473-  34 1.09  65 1.16
   6  0.000  0.000  0.426-  33 1.09  62 1.16
   7  0.500  0.500  0.535-  25 1.09  69 1.16
   8  0.500  0.500  0.441-  40 1.09  63 1.16
   9  0.000  0.000  0.395-  41 1.09  60 1.16
  10  0.000  0.000  0.519-  30 1.09  68 1.16
  11  0.000  0.000  0.457-  43 1.09  64 1.16
  12  0.500  0.500  0.410-  44 1.09  61 1.16
  13  0.500  0.500  0.566-  27 1.09  55 1.16
  14  0.000  0.000  0.644-  48 1.09  52 1.16
  15  0.500  0.500  0.348-  36 1.09  57 1.16
  16  0.500  0.500  0.597-  37 1.09  53 1.16
  17  0.000  0.000  0.551-  29 1.09  70 1.16
  18  0.000  0.000  0.582-  26 1.09  71 1.16
  19  0.000  0.000  0.332-  47 1.09  56 1.16
  20  0.000  0.000  0.363-  45 1.09  58 1.16
  21  0.500  0.500  0.504-  28 1.09  54 1.16
  22  0.500  0.500  0.379-  46 1.09  59 1.16
  23  0.500  0.500  0.629-  31 1.09  51 1.16
  24  0.500  0.500  0.691-  42 1.09  72 1.16
  25  0.500  0.500  0.543-   7 1.09
  26  0.000  0.000  0.590-  18 1.09
  27  0.500  0.500  0.574-  13 1.09
  28  0.500  0.500  0.512-  21 1.09
  29  0.000  0.000  0.559-  17 1.09
  30  0.000  0.000  0.527-  10 1.09
  31  0.500  0.500  0.637-  23 1.09
  32  0.000  0.000  0.496-   4 1.09
  33  0.000  0.000  0.434-   6 1.09
  34  0.500  0.500  0.481-   5 1.09
  35  0.000  0.000  0.684-   1 1.09
  36  0.500  0.500  0.356-  15 1.09
  37  0.500  0.500  0.605-  16 1.09
  38  0.000  0.000  0.621-   2 1.09
  39  0.500  0.500  0.668-   3 1.09
  40  0.500  0.500  0.449-   8 1.09
  41  0.000  0.000  0.403-   9 1.09
  42  0.500  0.500  0.699-  24 1.09
  43  0.000  0.000  0.465-  11 1.09
  44  0.500  0.500  0.418-  12 1.09
  45  0.000  0.000  0.371-  20 1.09
  46  0.500  0.500  0.387-  22 1.09
  47  0.000  0.000  0.340-  19 1.09
  48  0.000  0.000  0.652-  14 1.09
  49  0.500  0.500  0.651-   3 1.16
  50  0.000  0.000  0.605-   2 1.16
  51  0.500  0.500  0.620-  23 1.16
  52  0.000  0.000  0.636-  14 1.16
  53  0.500  0.500  0.589-  16 1.16
  54  0.500  0.500  0.495-  21 1.16
  55  0.500  0.500  0.558-  13 1.16
  56  0.000  0.000  0.324-  19 1.16
  57  0.500  0.500  0.339-  15 1.16
  58  0.000  0.000  0.355-  20 1.16
  59  0.500  0.500  0.370-  22 1.16
  60  0.000  0.000  0.386-   9 1.16
  61  0.500  0.500  0.402-  12 1.16
  62  0.000  0.000  0.417-   6 1.16
  63  0.500  0.500  0.433-   8 1.16
  64  0.000  0.000  0.448-  11 1.16
  65  0.500  0.500  0.464-   5 1.16
  66  0.000  0.000  0.480-   4 1.16
  67  0.000  0.000  0.667-   1 1.16
  68  0.000  0.000  0.511-  10 1.16
  69  0.500  0.500  0.526-   7 1.16
  70  0.000  0.000  0.542-  17 1.16
  71  0.000  0.000  0.573-  18 1.16
  72  0.500  0.500  0.683-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     6.8316199436
 COS(beta)  =    -0.0281551230
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.8722493662,  66.4712828397)


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 :    2600.1276

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 66.471282840     0.000000000  0.000000000  0.015044091

  length of vectors
     4.018630062  9.733803303136.025265227     0.248841019  0.210234001  0.015044091

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.675478959
     0.000000000  0.000000000  0.613046101
     0.500000000  0.500000000  0.659870745
     0.000000000  0.000000000  0.488180385
     0.500000000  0.500000000  0.472572171
     0.000000000  0.000000000  0.425747527
     0.500000000  0.500000000  0.535005029
     0.500000000  0.500000000  0.441355742
     0.000000000  0.000000000  0.394531099
     0.000000000  0.000000000  0.519396814
     0.000000000  0.000000000  0.456963956
     0.500000000  0.500000000  0.410139313
     0.500000000  0.500000000  0.566221458
     0.000000000  0.000000000  0.644262530
     0.500000000  0.500000000  0.347706455
     0.500000000  0.500000000  0.597437887
     0.000000000  0.000000000  0.550613243
     0.000000000  0.000000000  0.581829672
     0.000000000  0.000000000  0.332098241
     0.000000000  0.000000000  0.363314670
     0.500000000  0.500000000  0.503788600
     0.500000000  0.500000000  0.378922884
     0.500000000  0.500000000  0.628654316
     0.500000000  0.500000000  0.691087174
     0.500000000  0.500000000  0.543036044
     0.000000000  0.000000000  0.589860687
     0.500000000  0.500000000  0.574252473
     0.500000000  0.500000000  0.511819615
     0.000000000  0.000000000  0.558644258
     0.000000000  0.000000000  0.527427829
     0.500000000  0.500000000  0.636685330
     0.000000000  0.000000000  0.496211400
     0.000000000  0.000000000  0.433778542
     0.500000000  0.500000000  0.480603186
     0.000000000  0.000000000  0.683509974
     0.500000000  0.500000000  0.355737470
     0.500000000  0.500000000  0.605468901
     0.000000000  0.000000000  0.621077116
     0.500000000  0.500000000  0.667901759
     0.500000000  0.500000000  0.449386757
     0.000000000  0.000000000  0.402562113
     0.500000000  0.500000000  0.699118188
     0.000000000  0.000000000  0.464994971
     0.500000000  0.500000000  0.418170328
     0.000000000  0.000000000  0.371345684
     0.500000000  0.500000000  0.386953899
     0.000000000  0.000000000  0.340129255
     0.000000000  0.000000000  0.652293545
     0.500000000  0.500000000  0.651343485
     0.000000000  0.000000000  0.604518842
     0.500000000  0.500000000  0.620127056
     0.000000000  0.000000000  0.635735271
     0.500000000  0.500000000  0.588910627
     0.500000000  0.500000000  0.495261340
     0.500000000  0.500000000  0.557694198
     0.000000000  0.000000000  0.323570981
     0.500000000  0.500000000  0.339179196
     0.000000000  0.000000000  0.354787410
     0.500000000  0.500000000  0.370395624
     0.000000000  0.000000000  0.386003839
     0.500000000  0.500000000  0.401612053
     0.000000000  0.000000000  0.417220268
     0.500000000  0.500000000  0.432828482
     0.000000000  0.000000000  0.448436697
     0.500000000  0.500000000  0.464044911
     0.000000000  0.000000000  0.479653126
     0.000000000  0.000000000  0.666951700
     0.000000000  0.000000000  0.510869555
     0.500000000  0.500000000  0.526477769
     0.000000000  0.000000000  0.542085984
     0.000000000  0.000000000  0.573302413
     0.500000000  0.500000000  0.682559914

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.020546953  0.036684549     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015044091     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.015044091

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.020547  0.036685      2.000000
  0.049768  0.020547  0.036685      4.000000
  0.099536  0.020547  0.036685      4.000000
  0.000000  0.041094  0.073369      2.000000
  0.049768  0.041094  0.073369      4.000000
  0.099536  0.041094  0.073369      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=  24622
   dimension x,y,z NGX =    40 NGY =   96 NGZ = 1344
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 2688
   support grid    NGXF=    80 NGYF=  192 NGZF= 2688
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 16.43 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 32.85 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 23.81332.73*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      36.11       243.70
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.739856  1.398125  7.447645  0.547386
  Thomas-Fermi vector in A             =   1.834119
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     2600.13
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 66.471282840     0.000000000  0.000000000  0.015044091

  length of vectors
     4.018630062  9.733803303136.025265227     0.248841019  0.210234001  0.015044091


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2600.13
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 66.471282840     0.000000000  0.000000000  0.015044091

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       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  0.67547896
   0.00000000  0.00000000  0.61304610
   0.50000000  0.50000000  0.65987074
   0.00000000  0.00000000  0.48818039
   0.50000000  0.50000000  0.47257217
   0.00000000  0.00000000  0.42574753
   0.50000000  0.50000000  0.53500503
   0.50000000  0.50000000  0.44135574
   0.00000000  0.00000000  0.39453110
   0.00000000  0.00000000  0.51939681
   0.00000000  0.00000000  0.45696396
   0.50000000  0.50000000  0.41013931
   0.50000000  0.50000000  0.56622146
   0.00000000  0.00000000  0.64426253
   0.50000000  0.50000000  0.34770646
   0.50000000  0.50000000  0.59743789
   0.00000000  0.00000000  0.55061324
   0.00000000  0.00000000  0.58182967
   0.00000000  0.00000000  0.33209824
   0.00000000  0.00000000  0.36331467
   0.50000000  0.50000000  0.50378860
   0.50000000  0.50000000  0.37892288
   0.50000000  0.50000000  0.62865432
   0.50000000  0.50000000  0.69108717
   0.50000000  0.50000000  0.54303604
   0.00000000  0.00000000  0.58986069
   0.50000000  0.50000000  0.57425247
   0.50000000  0.50000000  0.51181961
   0.00000000  0.00000000  0.55864426
   0.00000000  0.00000000  0.52742783
   0.50000000  0.50000000  0.63668533
   0.00000000  0.00000000  0.49621140
   0.00000000  0.00000000  0.43377854
   0.50000000  0.50000000  0.48060319
   0.00000000  0.00000000  0.68350997
   0.50000000  0.50000000  0.35573747
   0.50000000  0.50000000  0.60546890
   0.00000000  0.00000000  0.62107712
   0.50000000  0.50000000  0.66790176
   0.50000000  0.50000000  0.44938676
   0.00000000  0.00000000  0.40256211
   0.50000000  0.50000000  0.69911819
   0.00000000  0.00000000  0.46499497
   0.50000000  0.50000000  0.41817033
   0.00000000  0.00000000  0.37134568
   0.50000000  0.50000000  0.38695390
   0.00000000  0.00000000  0.34012926
   0.00000000  0.00000000  0.65229354
   0.50000000  0.50000000  0.65134349
   0.00000000  0.00000000  0.60451884
   0.50000000  0.50000000  0.62012706
   0.00000000  0.00000000  0.63573527
   0.50000000  0.50000000  0.58891063
   0.50000000  0.50000000  0.49526134
   0.50000000  0.50000000  0.55769420
   0.00000000  0.00000000  0.32357098
   0.50000000  0.50000000  0.33917920
   0.00000000  0.00000000  0.35478741
   0.50000000  0.50000000  0.37039562
   0.00000000  0.00000000  0.38600384
   0.50000000  0.50000000  0.40161205
   0.00000000  0.00000000  0.41722027
   0.50000000  0.50000000  0.43282848
   0.00000000  0.00000000  0.44843670
   0.50000000  0.50000000  0.46404491
   0.00000000  0.00000000  0.47965313
   0.00000000  0.00000000  0.66695170
   0.00000000  0.00000000  0.51086955
   0.50000000  0.50000000  0.52647777
   0.00000000  0.00000000  0.54208598
   0.00000000  0.00000000  0.57330241
   0.50000000  0.50000000  0.68255991
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-80.16441695 44.89995296
   0.00000000-72.75501717 40.74996080
   2.00931503-73.44516536 43.86245492
   0.00000000-57.93621760 32.44997648
   2.00931503-51.21696600 31.41247844
   0.00000000-50.52681781 28.29998432
   2.00931503-58.62636578 35.56247060
   2.00931503-47.51226611 29.33748236
   0.00000000-46.82211792 26.22498824
   0.00000000-61.64091749 34.52497256
   0.00000000-54.23151770 30.37498040
   2.00931503-43.80756621 27.26248628
   2.00931503-62.33106568 37.63746668
   0.00000000-76.45971706 42.82495688
   2.00931503-36.39816643 23.11249412
   2.00931503-66.03576557 39.71246276
   0.00000000-65.34561738 36.59996864
   0.00000000-69.05031727 38.67496472
   0.00000000-39.41271813 22.07499608
   0.00000000-43.11741802 24.14999216
   2.00931503-54.92166589 33.48747452
   2.00931503-40.10286632 25.18749020
   2.00931503-69.74046546 41.78745884
   2.00931503-77.14986525 45.93745100
   2.00931503-59.57946965 36.09630244
   0.00000000-70.00342114 39.20879656
   2.00931503-63.28416954 38.17129852
   2.00931503-55.87476975 34.02130636
   0.00000000-66.29872124 37.13380048
   0.00000000-62.59402135 35.05880440
   2.00931503-70.69356932 42.32129068
   0.00000000-58.88932146 32.98380832
   0.00000000-51.47992167 28.83381616
   2.00931503-52.17006986 31.94631028
   0.00000000-81.11752082 45.43378480
   2.00931503-37.35127029 23.64632596
   2.00931503-66.98886943 40.24629460
   0.00000000-73.70812103 41.28379264
   2.00931503-74.39826922 44.39628676
   2.00931503-48.46536997 29.87131420
   0.00000000-47.77522178 26.75882008
   2.00931503-78.10296911 46.47128284
   0.00000000-55.18462157 30.90881224
   2.00931503-44.76067007 27.79631812
   0.00000000-44.07052189 24.68382400
   2.00931503-41.05597018 25.72132204
   0.00000000-40.36582199 22.60882792
   0.00000000-77.41282092 43.35878872
   2.00931503-72.43316819 43.29563704
   0.00000000-71.74302001 40.18314292
   2.00931503-68.72846830 41.22064096
   0.00000000-75.44771990 42.25813900
   2.00931503-65.02376841 39.14564488
   2.00931503-53.90966873 32.92065664
   2.00931503-61.31906852 37.07064880
   0.00000000-38.40072097 21.50817820
   2.00931503-35.38616927 22.54567624
   0.00000000-42.10542086 23.58317428
   2.00931503-39.09086916 24.62067232
   0.00000000-45.81012076 25.65817036
   2.00931503-42.79556905 26.69566840
   0.00000000-49.51482065 27.73316644
   2.00931503-46.50026894 28.77066448
   0.00000000-53.21952054 29.80816252
   2.00931503-50.20496884 30.84566056
   0.00000000-56.92422044 31.88315860
   0.00000000-79.15241979 44.33313508
   0.00000000-60.62892033 33.95815468
   2.00931503-57.61436862 34.99565272
   0.00000000-64.33362022 36.03315076
   0.00000000-68.03832011 38.10814684
   2.00931503-76.13786809 45.37063311
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  159261
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  159400
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  159516
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  159291
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  159311
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  159534
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  159435
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  159305
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  159543

 maximum and minimum number of plane-waves per node :     39909    39722

 maximum number of plane-waves:    159543
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  332
   IXMIN=  -10   IYMIN=  -24   IZMIN= -332


 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   716661. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     114946. kBytes
   fftplans  :     124163. kBytes
   grid      :     216867. kBytes
   one-center:         55. kBytes
   wavefun   :     230630. kBytes
 
     INWAV:  cpu time     11.4688: real time     11.5331
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =665
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 593845 points

 initial charge density was supplied:
 number of electron     240.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1720 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.129
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x23

    FEWALD:  cpu time      0.0098: real time      0.0098


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




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


    POTLOK:  cpu time      1.9197: real time      1.9293
    SETDIJ:  cpu time      0.0103: real time      0.0105
     EDDAV:  cpu time    127.4910: real time    128.5712
 BZINTS: Fermi energy:   -4.495260;  240.000000 electrons
         Band energy:-0.294115E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0129: real time      0.0130
    CHARGE:  cpu time      6.6267: real time      6.6665
    MIXING:  cpu time      0.0638: real time      0.0642
    --------------------------------------------
      LOOP:  cpu time    136.1246: real time    137.2547

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.4764449E+03  (-0.5952681E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626182 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.242907     -0.696150 electrons x Angstroem
 Tr[quadrupol]     -3060.744454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124381 eV
 added-field ion interaction         26.320295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63517E-01    rms(broyden)= 0.63516E-01
  rms(prec ) = 0.64394E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.82452389
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.42633698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10171648
  PAW double counting   =     21635.29249916   -21685.19366162
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.15070847
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44492008 eV

  energy without entropy =     -476.44492008  energy(sigma->0) =     -476.44492008


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




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


    POTLOK:  cpu time      1.9255: real time      1.9412
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time    132.5941: real time    133.6636
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.440276;  239.988989 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.012866
       DOS:  cpu time      0.0142: real time      0.0143
    CHARGE:  cpu time      6.6527: real time      6.6986
    MIXING:  cpu time      0.0662: real time      0.0667
    --------------------------------------------
      LOOP:  cpu time    141.2766: real time    142.4085

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.1368449E+00  (-0.1237723E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9944282 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.272971     -0.712989 electrons x Angstroem
 Tr[quadrupol]     -3061.149367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130470 eV
 added-field ion interaction         26.956938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54188E+00    rms(broyden)= 0.54188E+00
  rms(prec ) = 0.66523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0736
  0.0736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.45507673
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.51195224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.13558715
  PAW double counting   =     21637.09355739   -21686.99604700
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.86503443
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.58176493 eV

  energy without entropy =     -476.58176493  energy(sigma->0) =     -476.58176493


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




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


    POTLOK:  cpu time      1.8814: real time      1.8929
    SETDIJ:  cpu time      0.0364: real time      0.0365
     EDDAV:  cpu time    140.8909: real time    142.0029
 BZINTS: Fermi energy:   -4.543030;  240.000000 electrons
         Band energy:-0.294103E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      6.5563: real time      6.6028
    MIXING:  cpu time      0.0632: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time    149.4337: real time    150.6041

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) : 0.8784472E-01  (-0.6955293E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0833444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219347     -0.682954 electrons x Angstroem
 Tr[quadrupol]     -3060.666310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119710 eV
 added-field ion interaction         25.821375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11378E+00    rms(broyden)= 0.11377E+00
  rms(prec ) = 0.14446E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2601
  0.4766  0.0435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.33027409
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.09266653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.08580362
  PAW double counting   =     21634.01726883   -21683.91622179
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.02542589
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49392021 eV

  energy without entropy =     -476.49392021  energy(sigma->0) =     -476.49392021


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




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


    POTLOK:  cpu time      1.8789: real time      1.8882
    SETDIJ:  cpu time      0.0323: real time      0.0324
     EDDAV:  cpu time    124.5977: real time    125.5961
 BZINTS: Fermi energy:   -4.527719;  240.000000 electrons
         Band energy:-0.294027E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.5692: real time      6.6240
    MIXING:  cpu time      0.0640: real time      0.0643
    --------------------------------------------
      LOOP:  cpu time    133.1475: real time    134.2105

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.1977487E-01  (-0.4057253E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0821781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.216663     -0.681451 electrons x Angstroem
 Tr[quadrupol]     -3060.484318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119183 eV
 added-field ion interaction         25.764540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10860E+00    rms(broyden)= 0.10860E+00
  rms(prec ) = 0.14024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6831
  0.0443  1.0025  1.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.27396578
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.80272046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11907675
  PAW double counting   =     21636.07716135   -21685.98084584
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.26783037
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47414534 eV

  energy without entropy =     -476.47414534  energy(sigma->0) =     -476.47414534


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




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


    POTLOK:  cpu time      1.8787: real time      1.8881
    SETDIJ:  cpu time      0.0266: real time      0.0266
     EDDAV:  cpu time    125.8004: real time    126.7978
 BZINTS: Fermi energy:   -4.480958;  240.000000 electrons
         Band energy:-0.293925E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      6.5635: real time      6.6040
    MIXING:  cpu time      0.0653: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time    134.3413: real time    135.3891

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) : 0.1710315E-01  (-0.8622220E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0720510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206741     -0.675894 electrons x Angstroem
 Tr[quadrupol]     -3060.028144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117248 eV
 added-field ion interaction         25.554438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71747E-01    rms(broyden)= 0.71746E-01
  rms(prec ) = 0.86678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5246
  0.9104  0.9104  0.0443  0.2333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.06579982
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.63259825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.15590055
  PAW double counting   =     21638.61909814   -21688.52587664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.24641327
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45704218 eV

  energy without entropy =     -476.45704218  energy(sigma->0) =     -476.45704218


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




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


    POTLOK:  cpu time      1.8792: real time      1.8892
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time    126.3918: real time    127.5340
 BZINTS: Fermi energy:   -4.508479;  240.000000 electrons
         Band energy:-0.293926E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      6.5756: real time      6.6278
    MIXING:  cpu time      0.0673: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time    134.9456: real time    136.1504

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.5806104E-02  (-0.2175888E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0815412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.203213     -0.673917 electrons x Angstroem
 Tr[quadrupol]     -3060.038709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116563 eV
 added-field ion interaction         25.479714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10174E+00    rms(broyden)= 0.10174E+00
  rms(prec ) = 0.13465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  1.0815  1.0815  0.0443  0.5152  0.3084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.99176017
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.54275498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.14887756
  PAW double counting   =     21638.30161644   -21688.20783369
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.26156125
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46284829 eV

  energy without entropy =     -476.46284829  energy(sigma->0) =     -476.46284829


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




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


    POTLOK:  cpu time      1.8757: real time      1.8852
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    121.6041: real time    122.5944
 BZINTS: Fermi energy:   -4.514292;  240.000000 electrons
         Band energy:-0.293910E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      6.5495: real time      6.5927
    MIXING:  cpu time      0.0673: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time    130.1251: real time    131.1690

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1400919E-03  (-0.6042490E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0815179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.199662     -0.671929 electrons x Angstroem
 Tr[quadrupol]     -3059.914217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.115876 eV
 added-field ion interaction         25.404528 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10225E+00    rms(broyden)= 0.10225E+00
  rms(prec ) = 0.13502E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  1.4217  1.4217  0.0443  0.8245  0.6304  0.2798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.91726133
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.62900251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.15067617
  PAW double counting   =     21638.71670926   -21688.62272877
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.10295133
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46298838 eV

  energy without entropy =     -476.46298838  energy(sigma->0) =     -476.46298838


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




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


    POTLOK:  cpu time      1.8695: real time      1.8787
    SETDIJ:  cpu time      0.0210: real time      0.0210
     EDDAV:  cpu time    130.4959: real time    131.5090
 BZINTS: Fermi energy:   -4.514780;  240.000000 electrons
         Band energy:-0.293830E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.5747: real time      6.6147
    MIXING:  cpu time      0.0696: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time    139.0361: real time    140.0989

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.3082215E-02  (-0.3444763E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0815928 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.181266     -0.661625 electrons x Angstroem
 Tr[quadrupol]     -3059.321929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112349 eV
 added-field ion interaction         25.014969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10211E+00    rms(broyden)= 0.10211E+00
  rms(prec ) = 0.13474E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8848
  2.3632  0.9775  0.9591  0.9591  0.0443  0.6068  0.2837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.53122868
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.06056411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.16248905
  PAW double counting   =     21639.76954123   -21689.67568948
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2938.30012342
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46607060 eV

  energy without entropy =     -476.46607060  energy(sigma->0) =     -476.46607060


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




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


    POTLOK:  cpu time      1.8638: real time      1.8731
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    129.1146: real time    130.1367
 BZINTS: Fermi energy:   -4.493059;  240.000000 electrons
         Band energy:-0.293754E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.5526: real time      6.5948
    MIXING:  cpu time      0.0713: real time      0.0717
    --------------------------------------------
      LOOP:  cpu time    137.6302: real time    138.7044

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.3455337E-02  (-0.4764719E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0814996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.161993     -0.650830 electrons x Angstroem
 Tr[quadrupol]     -3058.648518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108713 eV
 added-field ion interaction         24.606825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10144E+00    rms(broyden)= 0.10144E+00
  rms(prec ) = 0.13407E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9776
  2.5761  1.0716  1.0716  1.1841  1.0387  0.0443  0.5508  0.2835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.12672129
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.42538212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17328364
  PAW double counting   =     21640.22934188   -21690.13599764
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2937.54454045
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46952593 eV

  energy without entropy =     -476.46952593  energy(sigma->0) =     -476.46952593


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




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


    POTLOK:  cpu time      1.8568: real time      1.8683
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    134.2265: real time    135.2928
 BZINTS: Fermi energy:   -4.492037;  240.000000 electrons
         Band energy:-0.293689E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      6.5714: real time      6.6119
    MIXING:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time    142.7566: real time    143.8753

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.9861998E-02  (-0.3909731E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0816314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.136236     -0.636404 electrons x Angstroem
 Tr[quadrupol]     -3057.608091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103947 eV
 added-field ion interaction         24.061383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10201E+00    rms(broyden)= 0.10201E+00
  rms(prec ) = 0.13435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0799
  2.7843  2.3063  0.0443  1.0014  1.0014  0.8919  0.8046  0.6011  0.2834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.58604531
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.54712352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17402129
  PAW double counting   =     21639.34269235   -21689.24958589
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2936.89248493
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47938793 eV

  energy without entropy =     -476.47938793  energy(sigma->0) =     -476.47938793


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




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


    POTLOK:  cpu time      1.8549: real time      1.8647
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time    134.8930: real time    136.0041
 BZINTS: Fermi energy:   -4.519248;  240.000000 electrons
         Band energy:-0.293617E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      6.5489: real time      6.5873
    MIXING:  cpu time      0.0766: real time      0.0771
    --------------------------------------------
      LOOP:  cpu time    143.4028: real time    144.5628

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.1210115E-01  (-0.2758489E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0815958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.102674     -0.617606 electrons x Angstroem
 Tr[quadrupol]     -3056.060321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097897 eV
 added-field ion interaction         23.350657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10269E+00    rms(broyden)= 0.10269E+00
  rms(prec ) = 0.13465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1935
  3.7146  2.4796  0.0443  1.0623  1.0623  0.9127  0.9127  0.8873  0.2834  0.5764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.88136915
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.58111322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17413757
  PAW double counting   =     21638.16694186   -21688.07401150
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2936.16586039
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49148908 eV

  energy without entropy =     -476.49148908  energy(sigma->0) =     -476.49148908


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




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


    POTLOK:  cpu time      1.8575: real time      1.8671
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time    125.8630: real time    126.8574
 BZINTS: Fermi energy:   -4.499912;  240.000000 electrons
         Band energy:-0.293584E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      6.5830: real time      6.6321
    MIXING:  cpu time      0.0779: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    134.4075: real time    135.4613

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.6349349E-03  (-0.1455912E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0813179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.085063     -0.607742 electrons x Angstroem
 Tr[quadrupol]     -3054.947179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094795 eV
 added-field ion interaction         22.977720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10255E+00    rms(broyden)= 0.10255E+00
  rms(prec ) = 0.13435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2605
  4.5242  2.5467  0.0443  1.1816  1.1816  0.2834  0.9153  0.9153  0.9458  0.5890
  0.7383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.51153429
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.54110566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17584050
  PAW double counting   =     21637.70873956   -21687.61603552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2935.83687478
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49085414 eV

  energy without entropy =     -476.49085414  energy(sigma->0) =     -476.49085414


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




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


    POTLOK:  cpu time      1.8562: real time      1.8658
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    130.6782: real time    132.0364
 BZINTS: Fermi energy:   -4.470903;  240.000000 electrons
         Band energy:-0.293571E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      6.5520: real time      6.5948
    MIXING:  cpu time      0.0807: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time    139.1960: real time    140.6071

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.7760310E-02  (-0.6175969E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0810906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.075197     -0.602216 electrons x Angstroem
 Tr[quadrupol]     -3054.001697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093079 eV
 added-field ion interaction         22.768808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10201E+00    rms(broyden)= 0.10201E+00
  rms(prec ) = 0.13373E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2842
  4.8726  2.4599  1.3640  1.3640  0.0443  0.9454  0.9454  0.2834  0.9708  0.5815
  0.7897  0.7897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.30433784
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.45433862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17777028
  PAW double counting   =     21637.53046287   -21687.43747052
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2935.71090314
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48309383 eV

  energy without entropy =     -476.48309383  energy(sigma->0) =     -476.48309383


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




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


    POTLOK:  cpu time      1.8511: real time      1.8613
    SETDIJ:  cpu time      0.0277: real time      0.0278
     EDDAV:  cpu time    124.1933: real time    125.1884
 BZINTS: Fermi energy:   -4.470524;  240.000000 electrons
         Band energy:-0.293572E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      6.5876: real time      6.6338
    MIXING:  cpu time      0.0843: real time      0.0848
    --------------------------------------------
      LOOP:  cpu time    132.7498: real time    133.8020

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1651249E-02  (-0.2739581E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0811343 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.074814     -0.602001 electrons x Angstroem
 Tr[quadrupol]     -3053.907146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093013 eV
 added-field ion interaction         22.760682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10186E+00    rms(broyden)= 0.10186E+00
  rms(prec ) = 0.13359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1868
  4.8721  2.4598  1.3661  1.3661  0.0443  0.9454  0.9454  0.2834  0.9717  0.5812
  0.7881  0.7881  0.0163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.29627836
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.44053791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17796470
  PAW double counting   =     21637.53331993   -21687.44026919
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2935.71524594
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48144258 eV

  energy without entropy =     -476.48144258  energy(sigma->0) =     -476.48144258


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




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


    POTLOK:  cpu time      1.8529: real time      1.8630
    SETDIJ:  cpu time      0.0220: real time      0.0223
     EDDAV:  cpu time     98.3720: real time     99.3332
 BZINTS: Fermi energy:   -4.469976;  240.000000 electrons
         Band energy:-0.293571E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      6.5521: real time      6.5908
    MIXING:  cpu time      0.0868: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time    106.8915: real time    107.9028

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.4339940E-03  (-0.8944242E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0811371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.074717     -0.601947 electrons x Angstroem
 Tr[quadrupol]     -3053.918792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092996 eV
 added-field ion interaction         22.758643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10186E+00    rms(broyden)= 0.10186E+00
  rms(prec ) = 0.13359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1770
  4.8732  2.4590  1.3566  1.3566  0.0443  0.9404  0.9404  0.9741  0.7942  0.7942
  0.5792  0.2834  0.5411  0.5411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.29425577
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.44231390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17791003
  PAW double counting   =     21637.51650625   -21687.42343512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2935.71184707
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48187658 eV

  energy without entropy =     -476.48187658  energy(sigma->0) =     -476.48187658


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




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


    POTLOK:  cpu time      1.8547: real time      1.8638
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    135.9343: real time    137.0321
 BZINTS: Fermi energy:   -4.479528;  240.000000 electrons
         Band energy:-0.293578E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      6.5785: real time      6.6209
    MIXING:  cpu time      0.0918: real time      0.0927
    --------------------------------------------
      LOOP:  cpu time    144.4875: real time    145.6378

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.8717923E-02  (-0.1665563E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0809016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.076149     -0.602749 electrons x Angstroem
 Tr[quadrupol]     -3053.639713

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093244 eV
 added-field ion interaction         22.788970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10173E+00    rms(broyden)= 0.10173E+00
  rms(prec ) = 0.13341E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1686
  4.9132  2.4409  0.9773  1.3872  1.3872  0.0443  0.9503  0.9503  0.9772  0.8113
  0.8113  0.5791  0.2834  0.5080  0.5080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.32433511
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.39301018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17895752
  PAW double counting   =     21637.68992552   -21687.59684521
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2935.78356887
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47315865 eV

  energy without entropy =     -476.47315865  energy(sigma->0) =     -476.47315865


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




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


    POTLOK:  cpu time      1.8512: real time      1.8626
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    129.3389: real time    130.3782
 BZINTS: Fermi energy:   -4.488747;  240.000000 electrons
         Band energy:-0.293590E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      6.5481: real time      6.6011
    MIXING:  cpu time      0.0964: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time    137.8643: real time    138.9687

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1133800E-01  (-0.4093365E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0807124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.078800     -0.604234 electrons x Angstroem
 Tr[quadrupol]     -3053.321783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093704 eV
 added-field ion interaction         22.845105 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10163E+00    rms(broyden)= 0.10163E+00
  rms(prec ) = 0.13323E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1988
  4.9038  2.4531  1.3198  1.3198  1.3587  1.3587  0.0443  0.9426  0.9426  0.9526
  0.8175  0.8175  0.2834  0.5787  0.5437  0.5437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.38001045
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.32054920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17946617
  PAW double counting   =     21637.88669141   -21687.79347952
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2935.90100743
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46182066 eV

  energy without entropy =     -476.46182066  energy(sigma->0) =     -476.46182066


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




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


    POTLOK:  cpu time      1.8539: real time      1.8631
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time    135.4370: real time    136.5330
 BZINTS: Fermi energy:   -4.471525;  240.000000 electrons
         Band energy:-0.293617E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5860: real time      6.6302
    MIXING:  cpu time      0.0985: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time    144.0026: real time    145.1526

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) : 0.1414034E-01  (-0.1285711E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0617181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.085043     -0.607731 electrons x Angstroem
 Tr[quadrupol]     -3052.724463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094791 eV
 added-field ion interaction         22.977308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76675E-01    rms(broyden)= 0.76673E-01
  rms(prec ) = 0.77967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1339
  4.7908  2.5868  1.3059  1.3059  1.3377  1.3377  1.1304  0.9362  0.9362  0.0443
  0.7898  0.7898  0.2834  0.5787  0.5391  0.5391  0.0452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.51112535
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.17419042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17993745
  PAW double counting   =     21638.13663542   -21688.04282057
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2936.16541501
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44768032 eV

  energy without entropy =     -476.44768032  energy(sigma->0) =     -476.44768032


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




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


    POTLOK:  cpu time      1.8550: real time      1.8654
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time    124.0950: real time    125.1037
 BZINTS: Fermi energy:   -4.494708;  240.000000 electrons
         Band energy:-0.293653E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      6.5533: real time      6.5932
    MIXING:  cpu time      0.1020: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time    132.6311: real time    133.6906

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.2554439E-02  (-0.4712263E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0712173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.089774     -0.610381 electrons x Angstroem
 Tr[quadrupol]     -3052.913582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095620 eV
 added-field ion interaction         23.077497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64028E-01    rms(broyden)= 0.64028E-01
  rms(prec ) = 0.78918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  4.3666  2.9699  1.4951  1.4951  1.7097  1.2381  1.2381  0.9087  0.9087  0.0443
  0.7405  0.7405  0.5764  0.2834  0.5357  0.5357  0.2731  0.2731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.61048607
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.89954833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.17159821
  PAW double counting   =     21637.31546684   -21687.22079731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2936.53448770
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45023475 eV

  energy without entropy =     -476.45023475  energy(sigma->0) =     -476.45023475


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




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


    POTLOK:  cpu time      1.8543: real time      1.8643
    SETDIJ:  cpu time      0.0224: real time      0.0224
     EDDAV:  cpu time    130.7951: real time    131.9359
 BZINTS: Fermi energy:   -4.484972;  240.000000 electrons
         Band energy:-0.293713E+04;  BLOECHL correction:   -0.003097
       DOS:  cpu time      0.0150: real time      0.0151
    CHARGE:  cpu time      6.6237: real time      6.6785
    MIXING:  cpu time      0.1071: real time      0.1084
    --------------------------------------------
      LOOP:  cpu time    139.4175: real time    140.6246

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.5315498E-02  (-0.9276334E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0637969 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.101607     -0.617008 electrons x Angstroem
 Tr[quadrupol]     -3052.416424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097708 eV
 added-field ion interaction         23.328064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25383E-01    rms(broyden)= 0.25382E-01
  rms(prec ) = 0.28481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1358
  4.1073  4.1073  1.6712  1.6712  1.3839  1.3839  0.9479  0.9479  0.0443  0.8216
  0.8216  0.7759  0.5787  0.2834  0.5481  0.5481  0.3765  0.3765  0.1842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       121.85896568
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.53878967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.16338814
  PAW double counting   =     21636.89272879   -21686.79650951
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2937.13175014
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44491926 eV

  energy without entropy =     -476.44491926  energy(sigma->0) =     -476.44491926


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




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


    POTLOK:  cpu time      1.8596: real time      1.8709
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    128.6984: real time    129.7087
 BZINTS: Fermi energy:   -4.481754;  240.000000 electrons
         Band energy:-0.293841E+04;  BLOECHL correction:   -0.004881
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.6173: real time      6.6600
    MIXING:  cpu time      0.1125: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time    137.3218: real time    138.3868

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.9504958E-03  (-0.9747551E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0647600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.147495     -0.642710 electrons x Angstroem
 Tr[quadrupol]     -3054.632891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106017 eV
 added-field ion interaction         24.299820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29566E-01    rms(broyden)= 0.29565E-01
  rms(prec ) = 0.34295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0858
  4.0904  4.0904  1.6988  1.6988  1.3818  1.3818  0.9455  0.9455  0.8232  0.8232
  0.7944  0.0443  0.5785  0.5477  0.5477  0.2834  0.3660  0.3660  0.1540  0.1540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       122.82241149
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20538848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.14477949
  PAW double counting   =     21636.46725887   -21686.36969118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2938.41228740
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44586975 eV

  energy without entropy =     -476.44586975  energy(sigma->0) =     -476.44586975


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




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


    POTLOK:  cpu time      1.8641: real time      1.8740
    SETDIJ:  cpu time      0.0206: real time      0.0207
     EDDAV:  cpu time    129.8254: real time    130.8664
 BZINTS: Fermi energy:   -4.496526;  240.000000 electrons
         Band energy:-0.293875E+04;  BLOECHL correction:   -0.004950
       DOS:  cpu time      0.0177: real time      0.0178
    CHARGE:  cpu time      6.6458: real time      6.6871
    MIXING:  cpu time      0.1170: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time    138.4906: real time    139.5842

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.1127910E-02  (-0.2877592E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0724728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.166909     -0.653584 electrons x Angstroem
 Tr[quadrupol]     -3056.305516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109635 eV
 added-field ion interaction         24.710941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64995E-01    rms(broyden)= 0.64995E-01
  rms(prec ) = 0.83469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1163
  3.9290  3.9290  2.2161  2.2161  1.2317  1.2317  1.0967  0.9149  0.9149  0.0443
  0.7766  0.7766  0.5131  0.5131  0.5767  0.6007  0.6007  0.2834  0.4080  0.4080
  0.2601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.22991446
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.26371316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.13579293
  PAW double counting   =     21636.06349346   -21685.96497635
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2938.75455646
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44699766 eV

  energy without entropy =     -476.44699766  energy(sigma->0) =     -476.44699766


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




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


    POTLOK:  cpu time      1.8629: real time      1.8727
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time    144.2572: real time    145.4001
 BZINTS: Fermi energy:   -4.439482;  240.000000 electrons
         Band energy:-0.293984E+04;  BLOECHL correction:   -0.006555
       DOS:  cpu time      0.0168: real time      0.0168
    CHARGE:  cpu time      6.6042: real time      6.6498
    MIXING:  cpu time      0.1204: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time    152.8802: real time    154.0796

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.3043953E-01  (-0.6773791E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0283891 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.204334     -0.674545 electrons x Angstroem
 Tr[quadrupol]     -3056.157813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116780 eV
 added-field ion interaction         25.503460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30404E+00    rms(broyden)= 0.30404E+00
  rms(prec ) = 0.38399E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1014
  3.8342  3.8342  2.6204  2.6204  1.2907  1.2907  0.9216  0.9216  0.9575  0.8363
  0.8363  0.0443  0.5619  0.5619  0.5782  0.5905  0.5905  0.2834  0.3584  0.3584
  0.2626  0.0768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.01528837
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.99562429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.13149409
  PAW double counting   =     21636.76116421   -21686.66103637
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.83577067
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47743719 eV

  energy without entropy =     -476.47743719  energy(sigma->0) =     -476.47743719


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




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


    POTLOK:  cpu time      1.8625: real time      1.8714
    SETDIJ:  cpu time      0.0208: real time      0.0211
     EDDAV:  cpu time    123.6180: real time    124.6197
 BZINTS: Fermi energy:   -4.447488;  240.000000 electrons
         Band energy:-0.293936E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0075
    CHARGE:  cpu time      6.5796: real time      6.6211
    MIXING:  cpu time      0.1270: real time      0.1276
    --------------------------------------------
      LOOP:  cpu time    132.2153: real time    133.2684

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3129698E-01  (-0.8553995E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0582008 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.208127     -0.676670 electrons x Angstroem
 Tr[quadrupol]     -3057.383677

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117517 eV
 added-field ion interaction         25.583785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32400E-01    rms(broyden)= 0.32393E-01
  rms(prec ) = 0.35440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1121
  3.6541  3.6541  3.2303  3.2303  1.3860  1.2051  1.2051  0.6632  0.6632  0.8763
  0.8763  0.7438  0.7438  0.6025  0.6025  0.5738  0.0443  0.4011  0.4011  0.2834
  0.0528  0.2430  0.2430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.09487686
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.52626457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.13485315
  PAW double counting   =     21636.82646119   -21686.72720697
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.35590734
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44614022 eV

  energy without entropy =     -476.44614022  energy(sigma->0) =     -476.44614022


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




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


    POTLOK:  cpu time      1.8564: real time      1.8660
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time    123.3321: real time    124.2947
 BZINTS: Fermi energy:   -4.442223;  240.000000 electrons
         Band energy:-0.294018E+04;  BLOECHL correction:   -0.007591
       DOS:  cpu time      0.0171: real time      0.0172
    CHARGE:  cpu time      6.6067: real time      6.6477
    MIXING:  cpu time      0.1315: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time    131.9631: real time    132.9773

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.3345309E-01  (-0.3218712E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0152160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249499     -0.699842 electrons x Angstroem
 Tr[quadrupol]     -3059.401483

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125703 eV
 added-field ion interaction         26.459879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29007E+00    rms(broyden)= 0.29006E+00
  rms(prec ) = 0.36626E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0750
  3.6947  3.6947  3.3202  3.3202  1.2255  1.2255  1.1690  0.8843  0.8843  0.6775
  0.6775  0.7603  0.7603  0.5739  0.5941  0.5941  0.4064  0.4064  0.2834  0.0443
  0.2499  0.2499  0.0514  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96278475
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.59529893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.12360499
  PAW double counting   =     21636.69005731   -21686.59050944
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.17727945
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47959330 eV

  energy without entropy =     -476.47959330  energy(sigma->0) =     -476.47959330


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




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


    POTLOK:  cpu time      1.8545: real time      1.8652
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    125.3079: real time    126.3382
 BZINTS: Fermi energy:   -4.446004;  240.000000 electrons
         Band energy:-0.294061E+04;  BLOECHL correction:   -0.008075
       DOS:  cpu time      0.0157: real time      0.0158
    CHARGE:  cpu time      6.6458: real time      6.7001
    MIXING:  cpu time      0.1390: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time    133.9861: real time    135.0823

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.2156955E-02  (-0.9256810E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0240412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247037     -0.698464 electrons x Angstroem
 Tr[quadrupol]     -3058.987558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125209 eV
 added-field ion interaction         26.407761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27750E+00    rms(broyden)= 0.27750E+00
  rms(prec ) = 0.34966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0499
  3.9560  3.9560  3.1879  3.1879  1.2075  1.2075  1.2380  0.7311  0.7311  0.8701
  0.8701  0.7370  0.7370  0.5844  0.5844  0.5703  0.2834  0.4051  0.4051  0.0443
  0.2753  0.2753  0.0721  0.0721  0.0576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91116108
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09754600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11544731
  PAW double counting   =     21636.30608220   -21686.20548676
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.61414164
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47743635 eV

  energy without entropy =     -476.47743635  energy(sigma->0) =     -476.47743635


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




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


    POTLOK:  cpu time      1.8638: real time      1.8734
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time    118.2598: real time    119.2048
 BZINTS: Fermi energy:   -4.446932;  240.000000 electrons
         Band energy:-0.294026E+04;  BLOECHL correction:   -0.004067
       DOS:  cpu time      0.0175: real time      0.0175
    CHARGE:  cpu time      6.6134: real time      6.6605
    MIXING:  cpu time      0.1439: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    126.9163: real time    127.9187

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1971895E-01  (-0.1495221E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0325248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238192     -0.693509 electrons x Angstroem
 Tr[quadrupol]     -3058.838796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123439 eV
 added-field ion interaction         26.220451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18770E+00    rms(broyden)= 0.18770E+00
  rms(prec ) = 0.23513E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0520
  4.5083  4.5083  3.1066  3.1066  1.2841  1.2841  0.8132  0.8132  0.8950  0.8950
  0.7616  0.7616  0.6893  0.5803  0.5843  0.5843  0.4166  0.4166  0.0443  0.2834
  0.2153  0.2153  0.0682  0.0682  0.2238  0.2238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.72562116
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.24812058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11933955
  PAW double counting   =     21636.38411408   -21686.28446181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.26125726
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45771740 eV

  energy without entropy =     -476.45771740  energy(sigma->0) =     -476.45771740


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




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


    POTLOK:  cpu time      1.8554: real time      1.8658
    SETDIJ:  cpu time      0.0238: real time      0.0238
     EDDAV:  cpu time    124.3800: real time    125.4132
 BZINTS: Fermi energy:   -4.453913;  240.000000 electrons
         Band energy:-0.294067E+04;  BLOECHL correction:   -0.004352
       DOS:  cpu time      0.0178: real time      0.0178
    CHARGE:  cpu time      6.6365: real time      6.6794
    MIXING:  cpu time      0.1518: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time    133.0653: real time    134.1526

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.2018095E-02  (-0.2885006E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0405242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249681     -0.699944 electrons x Angstroem
 Tr[quadrupol]     -3059.661534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125740 eV
 added-field ion interaction         26.463733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12455E+00    rms(broyden)= 0.12455E+00
  rms(prec ) = 0.15417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0293
  4.7345  4.7345  3.0205  3.0205  1.2744  1.2744  0.8132  0.8132  0.8929  0.8929
  0.7733  0.7733  0.7106  0.5786  0.5892  0.5892  0.4258  0.4258  0.2834  0.0443
  0.2449  0.2449  0.2354  0.0705  0.0848  0.1067  0.1399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96660160
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07211405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11174889
  PAW double counting   =     21635.95077986   -21685.85095676
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.66880630
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45569930 eV

  energy without entropy =     -476.45569930  energy(sigma->0) =     -476.45569930


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




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


    POTLOK:  cpu time      1.8563: real time      1.8672
    SETDIJ:  cpu time      0.0226: real time      0.0226
     EDDAV:  cpu time    119.9585: real time    120.9117
 BZINTS: Fermi energy:   -4.453835;  240.000000 electrons
         Band energy:-0.294100E+04;  BLOECHL correction:   -0.005847
       DOS:  cpu time      0.0171: real time      0.0172
    CHARGE:  cpu time      6.5877: real time      6.6324
    MIXING:  cpu time      0.1553: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time    128.5975: real time    129.6080

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1373703E-01  (-0.1512655E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0157386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255555     -0.703234 electrons x Angstroem
 Tr[quadrupol]     -3059.746305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126925 eV
 added-field ion interaction         26.588132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24988E+00    rms(broyden)= 0.24988E+00
  rms(prec ) = 0.31724E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0184
  4.8908  4.8908  3.0121  3.0121  1.2874  1.2874  0.8236  0.8236  0.8960  0.8960
  0.7631  0.7631  0.6943  0.5804  0.5910  0.5910  0.2610  0.4254  0.4254  0.0443
  0.2834  0.2915  0.2915  0.2750  0.1394  0.1394  0.0681  0.0681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.08981628
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87802706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10772251
  PAW double counting   =     21635.78745168   -21685.68722390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.99622331
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46943633 eV

  energy without entropy =     -476.46943633  energy(sigma->0) =     -476.46943633


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




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


    POTLOK:  cpu time      1.8605: real time      1.8720
    SETDIJ:  cpu time      0.0183: real time      0.0187
     EDDAV:  cpu time    119.1755: real time    120.1274
 BZINTS: Fermi energy:   -4.452442;  240.000000 electrons
         Band energy:-0.294117E+04;  BLOECHL correction:   -0.007602
       DOS:  cpu time      0.0164: real time      0.0165
    CHARGE:  cpu time      6.6349: real time      6.6788
    MIXING:  cpu time      0.1644: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time    127.8699: real time    128.8787

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1029317E-01  (-0.1069035E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0155888 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252755     -0.701666 electrons x Angstroem
 Tr[quadrupol]     -3059.310907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126359 eV
 added-field ion interaction         26.528842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28965E+00    rms(broyden)= 0.28965E+00
  rms(prec ) = 0.36622E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0130
  4.7264  4.7264  3.0789  3.0789  1.3774  1.3774  0.9275  0.9275  0.9134  0.9134
  0.7504  0.7504  0.6240  0.6042  0.5783  0.5783  0.4902  0.4902  0.4926  0.4926
  0.2834  0.0443  0.2815  0.2386  0.2386  0.1281  0.1281  0.0677  0.0677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03109115
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.65492935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10730877
  PAW double counting   =     21635.87031085   -21685.77008729
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.17047109
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47972950 eV

  energy without entropy =     -476.47972950  energy(sigma->0) =     -476.47972950


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




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


    POTLOK:  cpu time      1.8638: real time      1.8737
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time    129.4219: real time    130.7112
 BZINTS: Fermi energy:   -4.469794;  240.000000 electrons
         Band energy:-0.294113E+04;  BLOECHL correction:   -0.000627
       DOS:  cpu time      0.0158: real time      0.0159
    CHARGE:  cpu time      6.5751: real time      6.6217
    MIXING:  cpu time      0.1687: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time    138.0653: real time    139.4121

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.3228147E-01  (-0.4645264E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0508654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245613     -0.697666 electrons x Angstroem
 Tr[quadrupol]     -3059.630032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124923 eV
 added-field ion interaction         26.377600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64019E-01    rms(broyden)= 0.64014E-01
  rms(prec ) = 0.70240E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0551
  5.3092  5.3092  3.1782  3.1782  1.1305  1.1305  1.2496  1.2496  1.2165  0.8282
  0.8282  0.6116  0.6116  0.6652  0.6652  0.6450  0.6450  0.5688  0.4391  0.4391
  0.2921  0.2921  0.2834  0.2992  0.0443  0.1238  0.1238  0.1595  0.0678  0.0678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88128589
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.50703236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10421531
  PAW double counting   =     21635.45091582   -21685.35130602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.13257415
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44744804 eV

  energy without entropy =     -476.44744804  energy(sigma->0) =     -476.44744804


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




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


    POTLOK:  cpu time      1.8656: real time      1.8748
    SETDIJ:  cpu time      0.0184: real time      0.0184
     EDDAV:  cpu time    133.2712: real time    134.3419
 BZINTS: Fermi energy:   -4.492186;  240.000000 electrons
         Band energy:-0.294094E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      6.5715: real time      6.6213
    MIXING:  cpu time      0.1790: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time    141.9124: real time    143.0435

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.3393945E-02  (-0.3306112E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0624263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238278     -0.693558 electrons x Angstroem
 Tr[quadrupol]     -3060.017981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123456 eV
 added-field ion interaction         26.222278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62430E-01    rms(broyden)= 0.62429E-01
  rms(prec ) = 0.63378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1005
  6.4483  6.4483  2.8956  2.8956  1.4994  1.1826  1.1826  1.1567  1.1567  0.8066
  0.8066  0.6948  0.6948  0.6737  0.6737  0.6180  0.6180  0.5728  0.4377  0.4377
  0.0443  0.3996  0.2834  0.3249  0.3048  0.3048  0.1231  0.1231  0.0678  0.0678
  0.1731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.72743079
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.54595362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10667653
  PAW double counting   =     21635.73283272   -21685.63496335
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.93712461
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44405409 eV

  energy without entropy =     -476.44405409  energy(sigma->0) =     -476.44405409


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




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


    POTLOK:  cpu time      1.8636: real time      1.8750
    SETDIJ:  cpu time      0.0217: real time      0.0218
     EDDAV:  cpu time    127.0010: real time    128.0075
 BZINTS: Fermi energy:   -4.506549;  240.000000 electrons
         Band energy:-0.294054E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0075
    CHARGE:  cpu time      6.5427: real time      6.5821
    MIXING:  cpu time      0.1821: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time    135.6185: real time    136.6774

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.2251640E-03  (-0.1782988E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0624118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.230671     -0.689297 electrons x Angstroem
 Tr[quadrupol]     -3060.048543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121944 eV
 added-field ion interaction         26.061179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60344E-01    rms(broyden)= 0.60344E-01
  rms(prec ) = 0.61273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0990
  6.3960  6.3960  2.9580  2.9580  1.1971  1.1971  1.4480  1.2102  1.2102  0.7975
  0.7975  0.8558  0.8558  0.4441  0.4441  0.6802  0.6802  0.6021  0.6021  0.5498
  0.5522  0.5522  0.0443  0.2982  0.2982  0.2834  0.3070  0.1231  0.1231  0.0678
  0.0678  0.1728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.56784419
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.78939445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10911409
  PAW double counting   =     21635.71930568   -21685.62135719
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.53683903
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44427925 eV

  energy without entropy =     -476.44427925  energy(sigma->0) =     -476.44427925


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




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


    POTLOK:  cpu time      1.8619: real time      1.8714
    SETDIJ:  cpu time      0.0260: real time      0.0262
     EDDAV:  cpu time    119.0528: real time    120.0162
 BZINTS: Fermi energy:   -4.505991;  240.000000 electrons
         Band energy:-0.294039E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      6.5659: real time      6.6166
    MIXING:  cpu time      0.1939: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time    127.7086: real time    128.7334

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.2090538E-03  (-0.5604124E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0719682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.227983     -0.687791 electrons x Angstroem
 Tr[quadrupol]     -3059.865420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121412 eV
 added-field ion interaction         26.004263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64632E-01    rms(broyden)= 0.64631E-01
  rms(prec ) = 0.80522E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1099
  6.9036  6.9036  2.8919  2.8919  1.2373  1.2373  1.4139  1.2196  1.2196  0.8346
  0.8346  0.8556  0.8556  0.4484  0.4484  0.6832  0.6832  0.5849  0.5849  0.5830
  0.5830  0.5719  0.0443  0.2997  0.2997  0.2834  0.3611  0.3139  0.1231  0.1231
  0.0678  0.0678  0.1728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.51146077
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87865295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11022330
  PAW double counting   =     21635.72653644   -21685.62826812
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.39241709
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44407020 eV

  energy without entropy =     -476.44407020  energy(sigma->0) =     -476.44407020


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




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


    POTLOK:  cpu time      1.8610: real time      1.8704
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time    142.1613: real time    143.2870
 BZINTS: Fermi energy:   -4.487505;  240.000000 electrons
         Band energy:-0.294041E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0073
    CHARGE:  cpu time      6.5408: real time      6.5841
    MIXING:  cpu time      0.1976: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time    150.7884: real time    151.9680

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.5224127E-03  (-0.6158963E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0577116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.229828     -0.688824 electrons x Angstroem
 Tr[quadrupol]     -3059.319296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121777 eV
 added-field ion interaction         26.043324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47013E-01    rms(broyden)= 0.47013E-01
  rms(prec ) = 0.49174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1144
  6.7995  6.7995  3.0648  3.0648  1.5641  1.3057  1.3057  1.2633  1.2633  0.8804
  0.8804  0.8656  0.8656  0.7124  0.7124  0.6164  0.6164  0.6404  0.6404  0.5851
  0.4471  0.4471  0.4668  0.3007  0.3007  0.2834  0.3196  0.0443  0.2792  0.1231
  0.1231  0.0678  0.0678  0.1725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.55015670
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.90326892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11116678
  PAW double counting   =     21635.67650571   -21685.57733315
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.40782236
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44354779 eV

  energy without entropy =     -476.44354779  energy(sigma->0) =     -476.44354779


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




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


    POTLOK:  cpu time      1.8585: real time      1.8679
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    115.2539: real time    116.1852
 BZINTS: Fermi energy:   -4.494761;  240.000000 electrons
         Band energy:-0.294020E+04;  BLOECHL correction:   -0.000642
       DOS:  cpu time      0.0156: real time      0.0157
    CHARGE:  cpu time      6.6195: real time      6.6633
    MIXING:  cpu time      0.2107: real time      0.2126
    --------------------------------------------
      LOOP:  cpu time    123.9807: real time    124.9671

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.5414548E-04  (-0.3327796E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0623403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.224789     -0.686002 electrons x Angstroem
 Tr[quadrupol]     -3059.307899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120781 eV
 added-field ion interaction         25.936623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57402E-01    rms(broyden)= 0.57402E-01
  rms(prec ) = 0.58470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1004
  6.7900  6.7900  3.0504  3.0504  1.7535  1.3079  1.3079  1.2688  1.2688  0.9475
  0.9475  0.8352  0.8352  0.6865  0.6865  0.6667  0.6667  0.6552  0.6552  0.5811
  0.4465  0.4465  0.4325  0.0443  0.2834  0.3016  0.3016  0.3199  0.3199  0.3119
  0.1231  0.1231  0.0678  0.0678  0.1726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.44445074
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.01142968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11353085
  PAW double counting   =     21635.72297755   -21685.62415193
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.19602692
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44360193 eV

  energy without entropy =     -476.44360193  energy(sigma->0) =     -476.44360193


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




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


    POTLOK:  cpu time      1.8541: real time      1.8696
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time    118.4771: real time    119.4891
 BZINTS: Fermi energy:   -4.489844;  240.000000 electrons
         Band energy:-0.294018E+04;  BLOECHL correction:   -0.000597
       DOS:  cpu time      0.0157: real time      0.0157
    CHARGE:  cpu time      6.6208: real time      6.6606
    MIXING:  cpu time      0.2127: real time      0.2143
    --------------------------------------------
      LOOP:  cpu time    127.2009: real time    128.2699

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.4919561E-03  (-0.1291894E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0579781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223970     -0.685543 electrons x Angstroem
 Tr[quadrupol]     -3059.000704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120619 eV
 added-field ion interaction         25.919271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44543E-01    rms(broyden)= 0.44543E-01
  rms(prec ) = 0.46451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1053
  6.8634  6.8634  3.0367  3.0367  1.5757  1.5757  1.1902  1.1902  1.0802  1.0802
  0.9870  0.9323  0.9323  0.8093  0.8093  0.7904  0.7904  0.4459  0.4459  0.6046
  0.6046  0.5852  0.5852  0.5752  0.0443  0.3007  0.3007  0.1231  0.1231  0.2834
  0.0678  0.0678  0.3366  0.3115  0.1725  0.2690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.42726112
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.00764479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11482088
  PAW double counting   =     21635.77795507   -21685.67904107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.18350865
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44310998 eV

  energy without entropy =     -476.44310998  energy(sigma->0) =     -476.44310998


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




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


    POTLOK:  cpu time      1.8590: real time      1.8685
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time    113.6011: real time    114.5517
 BZINTS: Fermi energy:   -4.489579;  240.000000 electrons
         Band energy:-0.294007E+04;  BLOECHL correction:   -0.003406
       DOS:  cpu time      0.0164: real time      0.0165
    CHARGE:  cpu time      6.6362: real time      6.6822
    MIXING:  cpu time      0.2265: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time    122.3587: real time    123.3662

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.2545333E-02  (-0.9983741E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0642268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.221123     -0.683949 electrons x Angstroem
 Tr[quadrupol]     -3058.833071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120059 eV
 added-field ion interaction         25.858996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17313E-01    rms(broyden)= 0.17310E-01
  rms(prec ) = 0.21393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0920
  6.9116  6.9116  2.9870  2.9870  1.7582  1.7582  1.1860  1.1860  1.2570  1.2570
  0.9310  0.9310  0.7734  0.7734  0.7529  0.7529  0.4463  0.4463  0.6830  0.5934
  0.5934  0.5868  0.5764  0.5764  0.0443  0.3859  0.3859  0.3007  0.3007  0.2834
  0.3071  0.1231  0.1231  0.0678  0.0678  0.1725  0.2252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.36754591
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06656344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11669308
  PAW double counting   =     21635.92214185   -21685.82347108
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.06904910
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44565531 eV

  energy without entropy =     -476.44565531  energy(sigma->0) =     -476.44565531


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




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


    POTLOK:  cpu time      1.8524: real time      1.8624
    SETDIJ:  cpu time      0.0210: real time      0.0211
     EDDAV:  cpu time    125.7269: real time    126.7484
 BZINTS: Fermi energy:   -4.478883;  240.000000 electrons
         Band energy:-0.294026E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      6.5587: real time      6.5976
    MIXING:  cpu time      0.2295: real time      0.2307
    --------------------------------------------
      LOOP:  cpu time    134.3957: real time    135.4675

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.1457396E-02  (-0.3182942E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0575705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.227672     -0.687617 electrons x Angstroem
 Tr[quadrupol]     -3058.827501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121350 eV
 added-field ion interaction         25.997665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45854E-01    rms(broyden)= 0.45853E-01
  rms(prec ) = 0.48111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1094
  7.0162  7.0162  2.9370  2.9370  1.9941  1.9941  1.4088  1.4088  1.2129  1.2129
  0.9589  0.9589  0.8089  0.8089  0.7972  0.7972  0.4464  0.4464  0.6243  0.6243
  0.6845  0.6280  0.6280  0.5872  0.3960  0.3960  0.0443  0.4015  0.3003  0.3003
  0.2834  0.3097  0.1231  0.1231  0.0678  0.0678  0.1725  0.2325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.50492426
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.01438625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11492553
  PAW double counting   =     21636.00088532   -21685.90203018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.25556405
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44419791 eV

  energy without entropy =     -476.44419791  energy(sigma->0) =     -476.44419791


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




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


    POTLOK:  cpu time      1.8512: real time      1.8609
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time    115.2054: real time    116.4578
 BZINTS: Fermi energy:   -4.480718;  240.000000 electrons
         Band energy:-0.294016E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      6.5881: real time      6.6284
    MIXING:  cpu time      0.2460: real time      0.2479
    --------------------------------------------
      LOOP:  cpu time    123.9252: real time    125.2296

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.5622482E-03  (-0.1630562E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0576250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.225600     -0.686456 electrons x Angstroem
 Tr[quadrupol]     -3058.696160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120941 eV
 added-field ion interaction         25.953789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44422E-01    rms(broyden)= 0.44422E-01
  rms(prec ) = 0.46710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1223
  7.0548  7.0548  3.0559  3.0559  2.0897  2.0897  1.5885  1.5885  1.2100  1.2100
  0.8531  0.8531  0.9524  0.9524  0.7756  0.7756  0.7115  0.7115  0.6380  0.6380
  0.4463  0.4463  0.6226  0.6226  0.5379  0.4158  0.4158  0.0443  0.3734  0.3003
  0.3003  0.2834  0.3097  0.1231  0.1231  0.0678  0.0678  0.1725  0.2375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.46145735
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06441868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11530108
  PAW double counting   =     21636.00835897   -21685.90949044
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.16189141
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44363567 eV

  energy without entropy =     -476.44363567  energy(sigma->0) =     -476.44363567


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




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


    POTLOK:  cpu time      1.8472: real time      1.8569
    SETDIJ:  cpu time      0.0213: real time      0.0214
     EDDAV:  cpu time     99.4099: real time    100.2169
 BZINTS: Fermi energy:   -4.483915;  240.000000 electrons
         Band energy:-0.294009E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0075
    CHARGE:  cpu time      6.5553: real time      6.5948
    MIXING:  cpu time      0.2480: real time      0.2500
    --------------------------------------------
      LOOP:  cpu time    108.0892: real time    108.9475

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.2232505E-03  (-0.5528977E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.225921     -0.686636 electrons x Angstroem
 Tr[quadrupol]     -3058.754141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121004 eV
 added-field ion interaction         25.960600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28348E-01    rms(broyden)= 0.28345E-01
  rms(prec ) = 0.31349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0988
  7.1198  7.1198  3.0069  3.0069  1.8211  1.8211  1.7136  1.7136  1.2121  1.2121
  0.9581  0.9581  0.8553  0.8553  0.7740  0.7740  0.7174  0.6863  0.6863  0.6503
  0.6503  0.4463  0.4463  0.5809  0.5224  0.5224  0.3699  0.3699  0.3001  0.3001
  0.3541  0.2834  0.0443  0.3090  0.1231  0.1231  0.0678  0.0678  0.1725  0.2355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.46820517
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.13848759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11560050
  PAW double counting   =     21636.06911372   -21685.97039027
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.09450140
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44341242 eV

  energy without entropy =     -476.44341242  energy(sigma->0) =     -476.44341242


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




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


    POTLOK:  cpu time      1.8459: real time      1.8565
    SETDIJ:  cpu time      0.0185: real time      0.0187
     EDDAV:  cpu time    107.4683: real time    108.3328
 BZINTS: Fermi energy:   -4.482993;  240.000000 electrons
         Band energy:-0.294015E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0077: real time      0.0078
    CHARGE:  cpu time      6.5647: real time      6.6049
    MIXING:  cpu time      0.2610: real time      0.2635
    --------------------------------------------
      LOOP:  cpu time    116.1662: real time    117.0841

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1159287E-03  (-0.1034496E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.229012     -0.688367 electrons x Angstroem
 Tr[quadrupol]     -3058.925568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121615 eV
 added-field ion interaction         26.026038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27854E-01    rms(broyden)= 0.27854E-01
  rms(prec ) = 0.30871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0962
  7.2126  7.2126  2.9636  2.9636  1.7596  1.7596  1.7264  1.7264  1.2149  1.2149
  0.8766  0.8766  0.9606  0.9606  0.8087  0.8087  0.6276  0.6276  0.6361  0.6361
  0.6838  0.6707  0.6707  0.6324  0.4463  0.4463  0.5553  0.4320  0.4320  0.0443
  0.3711  0.3002  0.3002  0.2834  0.3094  0.1231  0.1231  0.0678  0.0678  0.1725
  0.2362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.53303180
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.14481698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11433959
  PAW double counting   =     21636.05612264   -21685.95746672
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.15178614
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44352834 eV

  energy without entropy =     -476.44352834  energy(sigma->0) =     -476.44352834


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




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


    POTLOK:  cpu time      1.8540: real time      1.8637
    SETDIJ:  cpu time      0.0212: real time      0.0212
     EDDAV:  cpu time    124.9030: real time    125.8951
 BZINTS: Fermi energy:   -4.490929;  240.000000 electrons
         Band energy:-0.294015E+04;  BLOECHL correction:   -0.000949
       DOS:  cpu time      0.0164: real time      0.0165
    CHARGE:  cpu time      6.6029: real time      6.6419
    MIXING:  cpu time      0.2651: real time      0.2666
    --------------------------------------------
      LOOP:  cpu time    133.6626: real time    134.7050

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.9568525E-04  (-0.3030159E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0596993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233736     -0.691014 electrons x Angstroem
 Tr[quadrupol]     -3059.480320

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122552 eV
 added-field ion interaction         26.126091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23920E-01    rms(broyden)= 0.23920E-01
  rms(prec ) = 0.26245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1148
  7.3491  7.3491  2.8564  2.8564  2.0226  2.0226  1.5077  1.5077  1.3322  1.3322
  1.1020  1.1020  0.9430  0.9430  0.8313  0.8313  0.7797  0.7797  0.7604  0.7344
  0.7344  0.6259  0.6259  0.4464  0.4464  0.6043  0.6043  0.5734  0.4111  0.4111
  0.0443  0.3665  0.2834  0.3002  0.3002  0.3093  0.1231  0.1231  0.0678  0.0678
  0.1725  0.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.63214770
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.23823066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11126919
  PAW double counting   =     21635.90012643   -21685.80161574
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.15436842
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44362403 eV

  energy without entropy =     -476.44362403  energy(sigma->0) =     -476.44362403


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




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


    POTLOK:  cpu time      1.8578: real time      1.8710
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time    121.9024: real time    122.8724
 BZINTS: Fermi energy:   -4.493883;  240.000000 electrons
         Band energy:-0.294019E+04;  BLOECHL correction:   -0.001678
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6264: real time      6.6719
    MIXING:  cpu time      0.2832: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time    130.7044: real time    131.7350

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1018267E-02  (-0.2517619E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627683 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236244     -0.692418 electrons x Angstroem
 Tr[quadrupol]     -3059.832447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123051 eV
 added-field ion interaction         26.179193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54758E-01    rms(broyden)= 0.54756E-01
  rms(prec ) = 0.56107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1096
  7.3637  7.3637  2.9116  2.9116  2.0143  2.0143  1.5491  1.5491  1.3819  1.3819
  1.1587  1.1587  0.8383  0.8383  1.0038  0.9143  0.9143  0.7642  0.7642  0.4463
  0.4463  0.7271  0.7271  0.6253  0.6253  0.5775  0.5830  0.5830  0.4142  0.4142
  0.0443  0.1231  0.1231  0.0678  0.0678  0.3002  0.3002  0.2834  0.3786  0.3093
  0.3427  0.1725  0.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.68475166
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.25183603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10975574
  PAW double counting   =     21635.80929429   -21685.71081855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.19283686
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44464230 eV

  energy without entropy =     -476.44464230  energy(sigma->0) =     -476.44464230


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




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


    POTLOK:  cpu time      1.8540: real time      1.8650
    SETDIJ:  cpu time      0.0213: real time      0.0214
     EDDAV:  cpu time    112.8050: real time    113.6996
 BZINTS: Fermi energy:   -4.489376;  240.000000 electrons
         Band energy:-0.294020E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      6.5450: real time      6.5829
    MIXING:  cpu time      0.2835: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time    121.5168: real time    122.4620

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1616387E-02  (-0.1856592E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0577597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.235765     -0.692150 electrons x Angstroem
 Tr[quadrupol]     -3059.575635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122955 eV
 added-field ion interaction         26.169057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44150E-01    rms(broyden)= 0.44150E-01
  rms(prec ) = 0.46312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1251
  7.3817  7.3817  2.8594  2.8594  2.2353  2.2353  1.8154  1.8154  1.1818  1.1818
  1.3123  1.3123  1.1903  0.8436  0.8436  0.9042  0.9042  0.4463  0.4463  0.7410
  0.7410  0.6487  0.6487  0.6190  0.6190  0.6388  0.6388  0.6356  0.6356  0.5675
  0.4139  0.4139  0.0443  0.3656  0.2834  0.3002  0.3002  0.3093  0.1231  0.1231
  0.0678  0.0678  0.1725  0.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.67471081
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.23352918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11018879
  PAW double counting   =     21635.79226120   -21685.69345276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.20025224
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44302591 eV

  energy without entropy =     -476.44302591  energy(sigma->0) =     -476.44302591


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




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


    POTLOK:  cpu time      1.8575: real time      1.8688
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time    105.6985: real time    106.5128
 BZINTS: Fermi energy:   -4.493709;  240.000000 electrons
         Band energy:-0.294013E+04;  BLOECHL correction:   -0.001975
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6213: real time      6.6617
    MIXING:  cpu time      0.2693: real time      0.2707
    --------------------------------------------
      LOOP:  cpu time    114.4817: real time    115.3493

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1769013E-02  (-0.5856100E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.234966     -0.691702 electrons x Angstroem
 Tr[quadrupol]     -3059.724728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122796 eV
 added-field ion interaction         26.152126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54000E-01    rms(broyden)= 0.54000E-01
  rms(prec ) = 0.55468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0327
  4.8122  4.8122  2.7914  2.7914  2.1154  2.1154  1.6008  1.4773  1.4773  0.9911
  0.9911  1.1274  1.1274  1.1372  1.1372  0.8097  0.8097  0.2570  0.2570  0.7378
  0.7378  0.7036  0.7036  0.6760  0.6760  0.5850  0.5850  0.5393  0.5393  0.5108
  0.5108  0.1153  0.1153  0.0063  0.1919  0.1919  0.2221  0.0583  0.1556  0.1099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.65793833
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.29189118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11005227
  PAW double counting   =     21635.70538256   -21685.60675861
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.12656576
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44479492 eV

  energy without entropy =     -476.44479492  energy(sigma->0) =     -476.44479492


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




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


    POTLOK:  cpu time      1.8578: real time      1.8669
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    106.8527: real time    107.7603
 BZINTS: Fermi energy:   -4.492689;  240.000000 electrons
         Band energy:-0.294004E+04;  BLOECHL correction:   -0.002397
       DOS:  cpu time      0.0162: real time      0.0164
    CHARGE:  cpu time      6.6085: real time      6.6482
    MIXING:  cpu time      0.2575: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    115.6175: real time    116.5756

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.3080721E-03  (-0.5827037E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0642613 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233814     -0.691057 electrons x Angstroem
 Tr[quadrupol]     -3059.606425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122567 eV
 added-field ion interaction         26.127731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16095E-01    rms(broyden)= 0.16091E-01
  rms(prec ) = 0.20132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0176
  4.8021  4.8021  2.8666  2.8666  2.2341  2.2341  1.3234  1.0833  1.0833  1.4516
  1.4516  1.1426  1.1426  1.1330  1.1330  0.7696  0.7696  0.2236  0.7484  0.7484
  0.7527  0.7527  0.7152  0.7152  0.5786  0.5786  0.4845  0.4845  0.5026  0.5026
  0.0966  0.3579  0.1441  0.1441  0.1740  0.1740  0.1841  0.1841  0.0101  0.0640
  0.1101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.63377325
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35323885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11098264
  PAW double counting   =     21635.74723879   -21685.64856949
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.04233680
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44510299 eV

  energy without entropy =     -476.44510299  energy(sigma->0) =     -476.44510299


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




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


    POTLOK:  cpu time      1.8597: real time      1.8695
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time    101.4596: real time    102.3324
 BZINTS: Fermi energy:   -4.491345;  240.000000 electrons
         Band energy:-0.294008E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5750: real time      6.6253
    MIXING:  cpu time      0.2709: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time    110.1898: real time    111.1251

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.2286758E-02  (-0.7579251E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236252     -0.692423 electrons x Angstroem
 Tr[quadrupol]     -3059.591000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123052 eV
 added-field ion interaction         26.179370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26864E-01    rms(broyden)= 0.26864E-01
  rms(prec ) = 0.29836E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0329
  4.9701  4.9701  2.8222  2.8222  2.4122  2.4122  1.3370  1.2054  1.2054  1.4055
  1.4055  1.0872  1.0872  1.0721  1.0721  0.9590  0.9590  0.9215  0.1980  0.1980
  0.7447  0.7447  0.7058  0.6430  0.6430  0.6366  0.6366  0.4695  0.4695  0.5325
  0.5325  0.4093  0.4093  0.2199  0.2199  0.1428  0.1428  0.1843  0.1843  0.0089
  0.0603  0.1185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.68492667
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.36247898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11034539
  PAW double counting   =     21635.74688168   -21685.64805513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.08148333
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44281624 eV

  energy without entropy =     -476.44281624  energy(sigma->0) =     -476.44281624


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




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


    POTLOK:  cpu time      1.8602: real time      1.8715
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time    103.1679: real time    104.0016
 BZINTS: Fermi energy:   -4.490805;  240.000000 electrons
         Band energy:-0.294012E+04;  BLOECHL correction:   -0.000886
       DOS:  cpu time      0.0160: real time      0.0161
    CHARGE:  cpu time      6.6016: real time      6.6455
    MIXING:  cpu time      0.2752: real time      0.2768
    --------------------------------------------
      LOOP:  cpu time    111.9417: real time    112.8323

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.8667582E-03  (-0.5330279E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0596255 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238315     -0.693578 electrons x Angstroem
 Tr[quadrupol]     -3059.748377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123463 eV
 added-field ion interaction         26.223053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24089E-01    rms(broyden)= 0.24089E-01
  rms(prec ) = 0.26412E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0386
  4.6488  4.6488  3.4122  3.4122  2.2051  2.2051  1.5146  1.0946  1.0946  1.3050
  1.3050  1.0493  1.0493  1.2085  1.2085  1.0946  1.0946  0.7818  0.7818  0.2349
  0.2349  0.7969  0.7380  0.7380  0.6962  0.6962  0.6916  0.4985  0.4985  0.5179
  0.5179  0.5080  0.5080  0.4196  0.2609  0.2609  0.0085  0.0426  0.0426  0.1403
  0.1403  0.1762  0.1762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.72819921
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.37088382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10948968
  PAW double counting   =     21635.72510663   -21685.62635031
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.11629186
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44368300 eV

  energy without entropy =     -476.44368300  energy(sigma->0) =     -476.44368300


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




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


    POTLOK:  cpu time      1.8634: real time      1.8728
    SETDIJ:  cpu time      0.0238: real time      0.0238
     EDDAV:  cpu time    102.9787: real time    103.8259
 BZINTS: Fermi energy:   -4.490738;  240.000000 electrons
         Band energy:-0.294014E+04;  BLOECHL correction:   -0.003060
       DOS:  cpu time      0.0157: real time      0.0158
    CHARGE:  cpu time      6.6323: real time      6.6750
    MIXING:  cpu time      0.2940: real time      0.2955
    --------------------------------------------
      LOOP:  cpu time    111.8078: real time    112.7088

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.2114051E-02  (-0.2466751E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0643420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239129     -0.694034 electrons x Angstroem
 Tr[quadrupol]     -3059.904705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123626 eV
 added-field ion interaction         26.240284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16179E-01    rms(broyden)= 0.16179E-01
  rms(prec ) = 0.20470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0738
  4.6591  4.6591  4.2550  4.2550  1.2832  1.9380  1.9380  1.3092  1.3092  1.2037
  1.2037  1.3807  1.3807  0.5212  1.0911  1.0911  1.1014  1.1014  0.7445  0.7445
  0.8220  0.8220  0.8101  0.7406  0.7406  0.7010  0.5153  0.5153  0.5277  0.5277
  0.5459  0.5459  0.4606  0.4606  0.2600  0.2600  0.0542  0.0090  0.1300  0.1300
  0.1787  0.1787  0.0715  0.0715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.74526709
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.37011845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10913302
  PAW double counting   =     21635.71767700   -21685.61899995
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.13580322
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44579705 eV

  energy without entropy =     -476.44579705  energy(sigma->0) =     -476.44579705


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




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


    POTLOK:  cpu time      1.8617: real time      1.8716
    SETDIJ:  cpu time      0.0229: real time      0.0230
     EDDAV:  cpu time     95.2780: real time     96.0360
 BZINTS: Fermi energy:   -4.490624;  240.000000 electrons
         Band energy:-0.294015E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0078: real time      0.0079
    CHARGE:  cpu time      6.5416: real time      6.5844
    MIXING:  cpu time      0.2627: real time      0.2644
    --------------------------------------------
      LOOP:  cpu time    103.9747: real time    104.7872

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.2890672E-02  (-0.1553961E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239500     -0.694242 electrons x Angstroem
 Tr[quadrupol]     -3059.847263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123700 eV
 added-field ion interaction         26.248152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26139E-01    rms(broyden)= 0.26139E-01
  rms(prec ) = 0.29144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0928
  5.0816  5.0816  4.3937  4.3937  1.5611  1.5611  1.8227  1.8227  0.7306  0.7306
  1.2784  1.2784  0.9432  0.9432  0.8955  0.8955  0.9288  0.9288  0.9130  0.6706
  0.6706  0.7200  0.6563  0.6563  0.5936  0.5936  0.2031  0.2031  0.3663  0.3663
  0.4009  0.4009  0.2477  0.2477  0.2116  0.1675  0.0312  0.0312  0.0450  0.0450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.75306151
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35781578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10891620
  PAW double counting   =     21635.69554158   -21685.59669582
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.15296154
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44290637 eV

  energy without entropy =     -476.44290637  energy(sigma->0) =     -476.44290637


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




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


    POTLOK:  cpu time      1.8722: real time      1.8817
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    104.3678: real time    105.1930
 BZINTS: Fermi energy:   -4.492800;  240.000000 electrons
         Band energy:-0.294020E+04;  BLOECHL correction:   -0.001820
       DOS:  cpu time      0.0165: real time      0.0165
    CHARGE:  cpu time      6.6234: real time      6.6682
    MIXING:  cpu time      0.2634: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time    113.1683: real time    114.0493

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.1953571E-02  (-0.7730949E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241778     -0.695518 electrons x Angstroem
 Tr[quadrupol]     -3060.202213

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124155 eV
 added-field ion interaction         26.296396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54392E-01    rms(broyden)= 0.54390E-01
  rms(prec ) = 0.55785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0679
  5.1079  5.1079  4.3953  4.3953  1.8129  1.8129  1.4801  1.4801  0.6616  0.6616
  1.2280  1.2280  0.9790  0.9790  0.9269  0.9269  0.9263  0.9263  0.8897  0.6670
  0.6670  0.7161  0.7161  0.5767  0.5767  0.4962  0.4962  0.4780  0.4739  0.4739
  0.1150  0.1150  0.2394  0.2394  0.1408  0.1408  0.0414  0.0320  0.0463  0.2405
  0.1688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.80085004
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35936802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10748771
  PAW double counting   =     21635.60471577   -21685.50595521
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.19963770
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44485994 eV

  energy without entropy =     -476.44485994  energy(sigma->0) =     -476.44485994


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




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


    POTLOK:  cpu time      1.8788: real time      1.8883
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time    116.1246: real time    117.0477
 BZINTS: Fermi energy:   -4.494114;  240.000000 electrons
         Band energy:-0.294016E+04;  BLOECHL correction:   -0.002021
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6110: real time      6.6507
    MIXING:  cpu time      0.2664: real time      0.2678
    --------------------------------------------
      LOOP:  cpu time    124.9185: real time    125.8923

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1709562E-03  (-0.1000191E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629140 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241397     -0.695304 electrons x Angstroem
 Tr[quadrupol]     -3060.211914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124079 eV
 added-field ion interaction         26.288323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53568E-01    rms(broyden)= 0.53568E-01
  rms(prec ) = 0.55071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0882
  5.4106  5.4106  4.3549  4.3549  1.8726  1.8726  1.5367  1.5367  1.2644  1.2644
  0.7054  0.7054  1.0870  1.0870  0.9395  0.9395  0.9437  0.9437  0.6745  0.6745
  0.8509  0.7339  0.7339  0.6147  0.6147  0.5786  0.5786  0.4955  0.4345  0.4345
  0.3723  0.3723  0.1727  0.1727  0.2110  0.2110  0.0427  0.0427  0.1924  0.1924
  0.0464  0.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.79285387
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.39389803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10744904
  PAW double counting   =     21635.55685019   -21685.45796599
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.15736743
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44503090 eV

  energy without entropy =     -476.44503090  energy(sigma->0) =     -476.44503090


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




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


    POTLOK:  cpu time      1.8732: real time      1.8823
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time    106.5273: real time    107.3848
 BZINTS: Fermi energy:   -4.491040;  240.000000 electrons
         Band energy:-0.294015E+04;  BLOECHL correction:   -0.002813
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6340: real time      6.6763
    MIXING:  cpu time      0.2851: real time      0.2869
    --------------------------------------------
      LOOP:  cpu time    115.3599: real time    116.2706

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.5902561E-03  (-0.3189149E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0643582 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241480     -0.695351 electrons x Angstroem
 Tr[quadrupol]     -3060.105341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124095 eV
 added-field ion interaction         26.290076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15959E-01    rms(broyden)= 0.15955E-01
  rms(prec ) = 0.20263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0894
  5.6704  5.6704  4.2961  4.2961  1.5461  1.5461  1.9135  1.9135  1.4981  1.4981
  0.8072  0.8072  0.9528  0.9528  0.9355  0.9355  0.9384  0.9384  0.2121  0.8510
  0.7366  0.7366  0.6008  0.6008  0.6012  0.6012  0.1333  0.5670  0.5670  0.3743
  0.3743  0.3644  0.3644  0.4865  0.0090  0.0394  0.0394  0.3627  0.3627  0.0927
  0.1931  0.1931  0.2624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.79458990
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.40193404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10766685
  PAW double counting   =     21635.56124456   -21685.46221625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.15201965
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44562116 eV

  energy without entropy =     -476.44562116  energy(sigma->0) =     -476.44562116


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




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


    POTLOK:  cpu time      1.8754: real time      1.8850
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time    101.4919: real time    102.3527
 BZINTS: Fermi energy:   -4.489867;  240.000000 electrons
         Band energy:-0.294019E+04;  BLOECHL correction:   -0.003581
       DOS:  cpu time      0.0164: real time      0.0165
    CHARGE:  cpu time      6.6020: real time      6.6434
    MIXING:  cpu time      0.2854: real time      0.2871
    --------------------------------------------
      LOOP:  cpu time    110.2901: real time    111.2037

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.7396591E-03  (-0.6859422E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0609568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.242369     -0.695849 electrons x Angstroem
 Tr[quadrupol]     -3060.137261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124273 eV
 added-field ion interaction         26.308904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16329E-01    rms(broyden)= 0.16328E-01
  rms(prec ) = 0.16909E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0792
  5.0303  5.0303  4.4141  4.4141  1.9764  1.9764  1.5385  1.5385  1.5278  1.5278
  1.0772  1.0772  0.5885  0.9809  0.9809  1.0086  1.0086  0.9629  0.9629  0.6724
  0.6724  0.3116  0.3116  0.8493  0.7192  0.7192  0.5952  0.5952  0.5691  0.5691
  0.3986  0.3986  0.5047  0.5047  0.3590  0.3590  0.0589  0.0260  0.0260  0.0391
  0.2086  0.1701  0.1073  0.1169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.81324023
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.38147935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10722231
  PAW double counting   =     21635.54902240   -21685.44998362
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.19143025
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44636082 eV

  energy without entropy =     -476.44636082  energy(sigma->0) =     -476.44636082


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




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


    POTLOK:  cpu time      1.8791: real time      1.8891
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time     96.5269: real time     97.3033
 BZINTS: Fermi energy:   -4.490535;  240.000000 electrons
         Band energy:-0.294022E+04;  BLOECHL correction:   -0.003099
       DOS:  cpu time      0.0160: real time      0.0161
    CHARGE:  cpu time      6.6271: real time      6.6773
    MIXING:  cpu time      0.2679: real time      0.2702
    --------------------------------------------
      LOOP:  cpu time    105.3372: real time    106.1763

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.4319058E-03  (-0.1965802E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.242464     -0.695902 electrons x Angstroem
 Tr[quadrupol]     -3060.187335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124292 eV
 added-field ion interaction         26.310909 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52852E-01    rms(broyden)= 0.52851E-01
  rms(prec ) = 0.54555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0651
  4.4671  4.0355  4.0355  3.4602  1.6107  1.6107  2.1192  1.6771  1.6771  1.3379
  1.3379  1.0782  1.0782  1.0792  1.0792  0.9503  0.9503  0.4510  0.4510  0.8437
  0.8437  0.7967  0.7967  0.6136  0.6136  0.4420  0.4420  0.4712  0.4712  0.4587
  0.4587  0.0261  0.0383  0.0383  0.1724  0.1724  0.0331  0.0429  0.1786  0.1653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.81522567
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35819746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10723938
  PAW double counting   =     21635.57524476   -21685.47628738
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.21620134
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44592891 eV

  energy without entropy =     -476.44592891  energy(sigma->0) =     -476.44592891


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




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


    POTLOK:  cpu time      1.8703: real time      1.8820
    SETDIJ:  cpu time      0.0249: real time      0.0250
     EDDAV:  cpu time     94.8047: real time     95.5652
 BZINTS: Fermi energy:   -4.491022;  240.000000 electrons
         Band energy:-0.294017E+04;  BLOECHL correction:   -0.002828
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6139: real time      6.6532
    MIXING:  cpu time      0.2555: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    103.5858: real time    104.3988

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.2761705E-03  (-0.6659660E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0643779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241633     -0.695437 electrons x Angstroem
 Tr[quadrupol]     -3060.148532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124126 eV
 added-field ion interaction         26.293320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15895E-01    rms(broyden)= 0.15893E-01
  rms(prec ) = 0.20209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0827
  4.5899  4.5899  3.7890  3.7890  1.8443  1.8443  2.2114  1.6013  1.6013  1.3024
  1.3024  1.3928  1.3928  1.0415  1.0415  0.8343  0.8343  0.2770  0.3270  0.3270
  0.8595  0.8595  0.8277  0.8277  0.5221  0.5221  0.5890  0.5890  0.4913  0.4913
  0.3903  0.3903  0.1843  0.1843  0.2388  0.1764  0.1764  0.0418  0.0291  0.0034
  0.0612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.79780368
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.39144940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10749764
  PAW double counting   =     21635.53920586   -21685.44016224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.16559574
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44565274 eV

  energy without entropy =     -476.44565274  energy(sigma->0) =     -476.44565274


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




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


    POTLOK:  cpu time      1.8790: real time      1.8887
    SETDIJ:  cpu time      0.0229: real time      0.0230
     EDDAV:  cpu time     98.8373: real time     99.6570
 BZINTS: Fermi energy:   -4.489783;  240.000000 electrons
         Band energy:-0.294022E+04;  BLOECHL correction:   -0.003977
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      6.6278: real time      6.6761
    MIXING:  cpu time      0.2761: real time      0.2777
    --------------------------------------------
      LOOP:  cpu time    107.6598: real time    108.5391

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1127223E-02  (-0.4442579E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0644194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243426     -0.696441 electrons x Angstroem
 Tr[quadrupol]     -3060.252147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124484 eV
 added-field ion interaction         26.331280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16415E-01    rms(broyden)= 0.16415E-01
  rms(prec ) = 0.21003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0954
  4.6430  4.6430  3.6779  3.6779  2.2381  2.2381  2.2114  1.6277  1.6277  1.3359
  1.3359  1.3382  1.3382  1.0994  1.0994  0.9799  0.9799  0.5293  0.5293  0.8376
  0.8376  0.7255  0.7255  0.5305  0.5305  0.6143  0.6143  0.3433  0.3433  0.4366
  0.4366  0.4555  0.4555  0.0935  0.0935  0.1937  0.1937  0.1645  0.1645  0.0448
  0.0184  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83540507
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.37503151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10674608
  PAW double counting   =     21635.51759244   -21685.41849388
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.22004563
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44677996 eV

  energy without entropy =     -476.44677996  energy(sigma->0) =     -476.44677996


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




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


    POTLOK:  cpu time      1.8778: real time      1.8880
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time     99.8412: real time    100.6527
 BZINTS: Fermi energy:   -4.490929;  240.000000 electrons
         Band energy:-0.294024E+04;  BLOECHL correction:   -0.000022
       DOS:  cpu time      0.0154: real time      0.0155
    CHARGE:  cpu time      6.6016: real time      6.6445
    MIXING:  cpu time      0.2747: real time      0.2769
    --------------------------------------------
      LOOP:  cpu time    108.6330: real time    109.4999

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.3775804E-02  (-0.1390322E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0578362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243925     -0.696720 electrons x Angstroem
 Tr[quadrupol]     -3060.249470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124584 eV
 added-field ion interaction         26.341846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42843E-01    rms(broyden)= 0.42842E-01
  rms(prec ) = 0.44913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0904
  4.9224  4.9224  3.6498  3.6498  1.7362  1.7362  2.2610  1.8347  1.8347  1.3196
  1.3196  0.6629  1.3360  1.3360  1.1097  1.1097  0.5153  0.5153  0.8622  0.8622
  0.9622  0.9622  0.6069  0.6069  0.7128  0.7128  0.5702  0.5702  0.6091  0.6091
  0.3817  0.3817  0.3634  0.3634  0.1477  0.1477  0.1908  0.1908  0.1773  0.0575
  0.0575  0.0001  0.0108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.84587087
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.36405147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10651344
  PAW double counting   =     21635.50261564   -21685.40343854
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.23756156
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44300416 eV

  energy without entropy =     -476.44300416  energy(sigma->0) =     -476.44300416


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




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


    POTLOK:  cpu time      1.8837: real time      1.8951
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time    102.1353: real time    102.9816
 BZINTS: Fermi energy:   -4.490684;  240.000000 electrons
         Band energy:-0.294026E+04;  BLOECHL correction:   -0.000638
       DOS:  cpu time      0.0160: real time      0.0161
    CHARGE:  cpu time      6.6393: real time      6.6787
    MIXING:  cpu time      0.2934: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time    110.9881: real time    111.8880

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.6490323E-03  (-0.6636292E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595582 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245755     -0.697745 electrons x Angstroem
 Tr[quadrupol]     -3060.376852

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124951 eV
 added-field ion interaction         26.380605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23612E-01    rms(broyden)= 0.23610E-01
  rms(prec ) = 0.26053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1673
  6.2204  6.2204  3.5597  3.5597  2.2578  2.2578  2.2900  1.9464  1.9464  1.2318
  1.2318  1.3469  1.3469  0.8455  0.8455  1.0933  1.0933  0.9560  0.9560  0.8808
  0.8808  0.6414  0.6414  0.7185  0.5504  0.5504  0.6264  0.6264  0.5659  0.5659
  0.5536  0.2650  0.2650  0.3937  0.3937  0.2853  0.1867  0.1867  0.1367  0.0908
  0.0908  0.0030  0.0091  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88426278
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.38362150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10610992
  PAW double counting   =     21635.48481739   -21685.38559417
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.25667506
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44365319 eV

  energy without entropy =     -476.44365319  energy(sigma->0) =     -476.44365319


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




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


    POTLOK:  cpu time      1.8893: real time      1.9006
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    109.4225: real time    110.3170
 BZINTS: Fermi energy:   -4.490268;  240.000000 electrons
         Band energy:-0.294031E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      6.5439: real time      6.5925
    MIXING:  cpu time      0.2603: real time      0.2623
    --------------------------------------------
      LOOP:  cpu time    118.1469: real time    119.1035

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.3966693E-03  (-0.7891320E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0576362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247859     -0.698924 electrons x Angstroem
 Tr[quadrupol]     -3060.545059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125374 eV
 added-field ion interaction         26.425159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42789E-01    rms(broyden)= 0.42788E-01
  rms(prec ) = 0.44655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9673
  3.2635  2.6282  2.6282  2.8164  2.0317  2.0317  1.9422  1.6626  1.6626  1.5138
  1.2087  1.2087  1.0560  1.0560  1.2084  0.3676  0.8585  0.8585  0.8054  0.8054
  0.8243  0.8243  0.5211  0.5211  0.5187  0.5187  0.5631  0.5621  0.5621  0.4167
  0.1773  0.1773  0.2420  0.2420  0.0793  0.0793  0.0082  0.0507  0.0103  0.1775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92839413
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.36979210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10512847
  PAW double counting   =     21635.46043764   -21685.36118002
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.31329210
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44325652 eV

  energy without entropy =     -476.44325652  energy(sigma->0) =     -476.44325652


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




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


    POTLOK:  cpu time      1.8918: real time      1.9035
    SETDIJ:  cpu time      0.0230: real time      0.0230
     EDDAV:  cpu time    106.4843: real time    107.3726
 BZINTS: Fermi energy:   -4.491027;  240.000000 electrons
         Band energy:-0.294030E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      6.5777: real time      6.6231
    MIXING:  cpu time      0.2716: real time      0.2738
    --------------------------------------------
      LOOP:  cpu time    115.2563: real time    116.2040

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.9202672E-04  (-0.6259417E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0579222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249273     -0.699716 electrons x Angstroem
 Tr[quadrupol]     -3060.635416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125658 eV
 added-field ion interaction         26.455099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23715E-01    rms(broyden)= 0.23713E-01
  rms(prec ) = 0.26298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9674
  2.9634  2.9634  2.2942  2.2942  2.5070  2.5070  1.9726  1.5304  1.5304  1.6424
  1.2454  1.2454  1.0163  1.0163  0.5940  0.5940  1.2803  0.8935  0.8935  0.6123
  0.6123  0.8217  0.8217  0.7901  0.7901  0.4733  0.4733  0.5674  0.5423  0.5423
  0.1436  0.1436  0.3167  0.3167  0.2335  0.2335  0.1044  0.1044  0.0101  0.0050
  0.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95805011
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.40980849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10470594
  PAW double counting   =     21635.44684400   -21685.34755129
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.30263627
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44334855 eV

  energy without entropy =     -476.44334855  energy(sigma->0) =     -476.44334855


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




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


    POTLOK:  cpu time      1.8931: real time      1.9046
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time    107.5002: real time    108.3712
 BZINTS: Fermi energy:   -4.491712;  240.000000 electrons
         Band energy:-0.294029E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      6.5467: real time      6.5857
    MIXING:  cpu time      0.2677: real time      0.2691
    --------------------------------------------
      LOOP:  cpu time    116.2375: real time    117.1606

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.8452665E-04  (-0.9507384E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0574221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249849     -0.700038 electrons x Angstroem
 Tr[quadrupol]     -3060.728903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125774 eV
 added-field ion interaction         26.467305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23369E-01    rms(broyden)= 0.23369E-01
  rms(prec ) = 0.26857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0068
  3.9420  3.9420  3.0626  3.0626  2.0511  2.0511  2.0029  1.7351  1.1288  1.1288
  1.2248  1.2248  1.2887  1.1337  1.1337  0.7419  0.7419  0.9219  0.9219  0.6210
  0.6210  0.8456  0.7646  0.7646  0.7327  0.4901  0.4901  0.5366  0.5366  0.5515
  0.2307  0.2307  0.1285  0.1285  0.2711  0.2711  0.2457  0.2457  0.0239  0.0239
  0.0042  0.0856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97013997
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.43444350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10410681
  PAW double counting   =     21635.45139231   -21685.35217796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.28949816
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44343307 eV

  energy without entropy =     -476.44343307  energy(sigma->0) =     -476.44343307


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




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


    POTLOK:  cpu time      1.8949: real time      1.9045
    SETDIJ:  cpu time      0.0171: real time      0.0172
     EDDAV:  cpu time     94.3501: real time     95.1746
 BZINTS: Fermi energy:   -4.490528;  240.000000 electrons
         Band energy:-0.294031E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      6.5800: real time      6.6261
    MIXING:  cpu time      0.2819: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time    103.1307: real time    104.0129

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.3171754E-03  (-0.2692113E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0572752 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250598     -0.700458 electrons x Angstroem
 Tr[quadrupol]     -3060.723794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125925 eV
 added-field ion interaction         26.483166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23667E-01    rms(broyden)= 0.23667E-01
  rms(prec ) = 0.27396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0290
  3.8970  3.8970  3.2715  3.2715  2.4313  2.4313  2.0944  1.6821  1.1247  1.1247
  1.3011  1.3011  1.3539  1.0019  1.0019  1.0866  1.0866  0.7468  0.7468  0.5929
  0.5929  0.8598  0.7652  0.7652  0.5789  0.5789  0.6916  0.6010  0.6010  0.4547
  0.4547  0.1437  0.1437  0.2675  0.2675  0.2656  0.2656  0.1837  0.1837  0.0270
  0.0270  0.0043  0.0772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.98585082
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.42623310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10435237
  PAW double counting   =     21635.45753856   -21685.35825890
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.31404747
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44375025 eV

  energy without entropy =     -476.44375025  energy(sigma->0) =     -476.44375025


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




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


    POTLOK:  cpu time      1.8980: real time      1.9093
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time    101.4917: real time    102.3222
 BZINTS: Fermi energy:   -4.490196;  240.000000 electrons
         Band energy:-0.294028E+04;  BLOECHL correction:   -0.003392
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.5845: real time      6.6462
    MIXING:  cpu time      0.2841: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time    110.2944: real time    111.2002

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.2692760E-02  (-0.3010931E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0590440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248050     -0.699031 electrons x Angstroem
 Tr[quadrupol]     -3060.644894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125412 eV
 added-field ion interaction         26.429204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39250E-01    rms(broyden)= 0.39249E-01
  rms(prec ) = 0.39627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0386
  3.9930  3.9930  3.3086  3.3086  2.1968  2.1968  2.1333  2.1333  1.2224  1.2224
  1.4551  1.1320  1.1320  1.2412  1.0216  1.0216  0.9718  0.9718  0.5981  0.5981
  0.7580  0.7580  0.8446  0.8446  0.8083  0.5663  0.5663  0.6487  0.6487  0.1227
  0.1227  0.5373  0.4747  0.4747  0.3039  0.3039  0.3015  0.3015  0.1642  0.1642
  0.0278  0.0278  0.0043  0.0745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93240099
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.40677353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10393255
  PAW double counting   =     21635.45281469   -21685.35367623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.28218893
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44644301 eV

  energy without entropy =     -476.44644301  energy(sigma->0) =     -476.44644301


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




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


    POTLOK:  cpu time      1.8913: real time      1.9034
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time    104.6265: real time    105.5030
 BZINTS: Fermi energy:   -4.490597;  240.000000 electrons
         Band energy:-0.294025E+04;  BLOECHL correction:   -0.003173
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6384: real time      6.6816
    MIXING:  cpu time      0.2735: real time      0.2751
    --------------------------------------------
      LOOP:  cpu time    113.4664: real time    114.3999

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.3673615E-03  (-0.9230190E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0644236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245969     -0.697865 electrons x Angstroem
 Tr[quadrupol]     -3060.487684

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124994 eV
 added-field ion interaction         26.385126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15803E-01    rms(broyden)= 0.15801E-01
  rms(prec ) = 0.20270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9865
  3.4017  3.4017  2.6247  2.6247  1.9749  1.9749  2.1467  0.8817  1.6556  0.5677
  1.0147  1.0147  1.2805  1.2805  1.2430  1.1326  1.1326  1.0872  0.7800  0.7800
  0.6908  0.6908  0.4976  0.4976  0.6966  0.6966  0.6785  0.4565  0.4565  0.5051
  0.5051  0.2142  0.2142  0.3314  0.1077  0.1077  0.0027  0.0007  0.0257  0.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88874135
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.39802179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10464539
  PAW double counting   =     21635.46691479   -21685.36772141
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.24768144
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44607565 eV

  energy without entropy =     -476.44607565  energy(sigma->0) =     -476.44607565


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




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


    POTLOK:  cpu time      1.8932: real time      1.9040
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    104.3698: real time    105.2310
 BZINTS: Fermi energy:   -4.489196;  240.000000 electrons
         Band energy:-0.294037E+04;  BLOECHL correction:   -0.003042
       DOS:  cpu time      0.0171: real time      0.0172
    CHARGE:  cpu time      6.5757: real time      6.6267
    MIXING:  cpu time      0.2553: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time    113.1336: real time    114.0583

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.4004377E-03  (-0.4246256E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0585806 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249050     -0.699591 electrons x Angstroem
 Tr[quadrupol]     -3060.564368

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125613 eV
 added-field ion interaction         26.450383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18988E-01    rms(broyden)= 0.18988E-01
  rms(prec ) = 0.20923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9879
  3.1374  3.1374  2.8050  2.8050  2.0592  2.0592  1.3198  2.1256  1.6602  1.3046
  1.3046  1.0505  1.0505  1.2393  0.9387  0.9387  0.9671  0.9671  1.0850  0.2675
  0.7196  0.7196  0.5159  0.5159  0.0557  0.0557  0.0020  0.0010  0.0862  0.0862
  0.2177  0.2177  0.4239  0.4239  0.6490  0.6490  0.6873  0.6873  0.6617  0.5550
  0.3519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95337920
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.34049178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10357986
  PAW double counting   =     21635.40350599   -21685.30411024
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.36938657
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44647608 eV

  energy without entropy =     -476.44647608  energy(sigma->0) =     -476.44647608


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




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


    POTLOK:  cpu time      1.8858: real time      1.9020
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time     92.4073: real time     93.2274
 BZINTS: Fermi energy:   -4.490793;  240.000000 electrons
         Band energy:-0.294031E+04;  BLOECHL correction:   -0.001399
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.6322: real time      6.6721
    MIXING:  cpu time      0.2721: real time      0.2735
    --------------------------------------------
      LOOP:  cpu time    101.2337: real time    102.1115

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.2115736E-02  (-0.8739887E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0585208 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245975     -0.697868 electrons x Angstroem
 Tr[quadrupol]     -3060.439315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124995 eV
 added-field ion interaction         26.385254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40588E-01    rms(broyden)= 0.40587E-01
  rms(prec ) = 0.41829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9895
  3.1483  3.1483  2.8151  2.8151  1.9475  1.9475  2.2004  0.6943  1.4006  1.4006
  1.4908  0.9072  0.9072  1.1859  1.1859  1.2509  1.2329  0.2980  0.8847  0.8847
  0.9124  0.9124  0.6706  0.6706  0.0059  0.0004  0.0478  0.0478  0.1101  0.1101
  0.2632  0.2632  0.7548  0.7548  0.6566  0.6566  0.4626  0.4626  0.6329  0.5279
  0.5279  0.3639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88886790
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.33086804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10432305
  PAW double counting   =     21635.44998402   -21685.35077255
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.31294219
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44436035 eV

  energy without entropy =     -476.44436035  energy(sigma->0) =     -476.44436035


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




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


    POTLOK:  cpu time      1.9008: real time      1.9105
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time     98.1654: real time     98.9416
 BZINTS: Fermi energy:   -4.491090;  240.000000 electrons
         Band energy:-0.294034E+04;  BLOECHL correction:   -0.002953
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.5763: real time      6.6424
    MIXING:  cpu time      0.2754: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time    106.9510: real time    107.8047

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1551006E-02  (-0.5619764E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247109     -0.698504 electrons x Angstroem
 Tr[quadrupol]     -3060.562731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125223 eV
 added-field ion interaction         26.409280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52741E-01    rms(broyden)= 0.52741E-01
  rms(prec ) = 0.54438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0155
  3.2685  3.2685  2.9765  2.9765  1.9758  1.9758  2.3089  1.7228  1.5502  1.5502
  1.0492  1.0492  0.3981  0.3981  1.2709  1.1773  1.1773  0.9188  0.9188  1.0032
  1.0032  1.1565  0.7106  0.7106  0.4211  0.4211  0.6090  0.6090  0.7108  0.7108
  0.6436  0.6158  0.6158  0.4089  0.4089  0.1957  0.1957  0.0450  0.0058  0.0004
  0.0027  0.1653  0.3648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91266627
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.32728648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10390663
  PAW double counting   =     21635.42951344   -21685.33031717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.34144150
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44591135 eV

  energy without entropy =     -476.44591135  energy(sigma->0) =     -476.44591135


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




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


    POTLOK:  cpu time      1.8915: real time      1.9011
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time     93.1865: real time     93.9227
 BZINTS: Fermi energy:   -4.490848;  240.000000 electrons
         Band energy:-0.294034E+04;  BLOECHL correction:   -0.001179
       DOS:  cpu time      0.0154: real time      0.0154
    CHARGE:  cpu time      6.6343: real time      6.6784
    MIXING:  cpu time      0.2901: real time      0.2924
    --------------------------------------------
      LOOP:  cpu time    102.0409: real time    102.8333

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.1733894E-02  (-0.3341628E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0597643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246962     -0.698421 electrons x Angstroem
 Tr[quadrupol]     -3060.463380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125194 eV
 added-field ion interaction         26.406167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21772E-01    rms(broyden)= 0.21768E-01
  rms(prec ) = 0.23717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0274
  3.8369  3.8369  2.7366  2.7366  2.0218  2.0218  2.3244  1.8368  1.8368  1.3715
  1.3715  0.3936  0.3936  0.9805  0.9805  1.2760  1.0074  1.0074  1.0388  1.0388
  0.5502  0.5502  0.7514  0.7514  0.0045  0.0003  0.0063  0.0432  0.2100  0.2100
  0.8906  0.7821  0.7821  0.1667  0.3631  0.3631  0.6446  0.6446  0.3691  0.6121
  0.6121  0.6805  0.6805  0.4885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90958232
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.32395790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10403271
  PAW double counting   =     21635.42153063   -21685.32219388
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.34021880
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44417746 eV

  energy without entropy =     -476.44417746  energy(sigma->0) =     -476.44417746


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




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


    POTLOK:  cpu time      1.8983: real time      1.9083
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time    100.5857: real time    101.3795
 BZINTS: Fermi energy:   -4.490447;  240.000000 electrons
         Band energy:-0.294039E+04;  BLOECHL correction:   -0.003025
       DOS:  cpu time      0.0165: real time      0.0165
    CHARGE:  cpu time      6.6044: real time      6.6448
    MIXING:  cpu time      0.2628: real time      0.2642
    --------------------------------------------
      LOOP:  cpu time    109.3878: real time    110.2335

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.1820269E-02  (-0.6615662E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0605350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247693     -0.698831 electrons x Angstroem
 Tr[quadrupol]     -3060.561158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125340 eV
 added-field ion interaction         26.421645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16474E-01    rms(broyden)= 0.16474E-01
  rms(prec ) = 0.17069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1028
  3.3683  3.3139  3.3139  2.5573  2.5573  2.2382  1.9871  1.8129  1.8129  1.3592
  1.3592  1.4496  1.4496  1.0510  1.0510  1.1161  1.1161  0.9985  0.9985  0.6736
  0.6736  0.9013  0.9013  0.1961  0.1961  0.0416  0.0188  0.0000  0.0051  0.1524
  0.5658  0.5658  0.8796  0.2780  0.3457  0.5870  0.5870  0.4325  0.6010  0.6010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92491376
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.29243909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10364078
  PAW double counting   =     21635.42030248   -21685.32103293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.38843019
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44599773 eV

  energy without entropy =     -476.44599773  energy(sigma->0) =     -476.44599773


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




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


    POTLOK:  cpu time      1.8902: real time      1.9008
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time    118.1640: real time    119.1346
 BZINTS: Fermi energy:   -4.489316;  240.000000 electrons
         Band energy:-0.294104E+04;  BLOECHL correction:   -0.002076
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6355: real time      6.6753
    MIXING:  cpu time      0.2636: real time      0.2650
    --------------------------------------------
      LOOP:  cpu time    126.9886: real time    128.0112

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1086824E-01  (-0.9143918E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0383827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.271164     -0.711977 electrons x Angstroem
 Tr[quadrupol]     -3062.196105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130100 eV
 added-field ion interaction         26.918679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80713E-01    rms(broyden)= 0.80712E-01
  rms(prec ) = 0.10464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0867
  3.5763  3.5763  3.1861  2.5483  2.5483  2.4920  1.8816  1.8816  1.9666  1.3939
  1.3939  1.0558  1.0558  1.2171  1.2171  0.3108  0.3108  1.1014  1.1014  0.9831
  0.9831  0.8107  0.8107  0.6131  0.6131  0.9021  0.0420  0.0183  0.0002  0.0036
  0.1250  0.2040  0.2040  0.6726  0.6726  0.5781  0.5781  0.3525  0.5201  0.5201
  0.5327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.41718737
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.12819217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09193673
  PAW double counting   =     21634.88662869   -21684.78679870
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.04467534
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45686597 eV

  energy without entropy =     -476.45686597  energy(sigma->0) =     -476.45686597


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




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


    POTLOK:  cpu time      1.8895: real time      1.8990
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    121.6056: real time    122.5666
 BZINTS: Fermi energy:   -4.491591;  240.000000 electrons
         Band energy:-0.294105E+04;  BLOECHL correction:   -0.002503
       DOS:  cpu time      0.0154: real time      0.0154
    CHARGE:  cpu time      6.5948: real time      6.6398
    MIXING:  cpu time      0.2645: real time      0.2662
    --------------------------------------------
      LOOP:  cpu time    130.3907: real time    131.4080

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.8392506E-03  (-0.1735158E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0435726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.271333     -0.712071 electrons x Angstroem
 Tr[quadrupol]     -3062.285663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130135 eV
 added-field ion interaction         26.922256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56359E-01    rms(broyden)= 0.56359E-01
  rms(prec ) = 0.77348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0737
  3.6414  3.6414  3.0638  2.6407  2.6407  2.4943  1.9055  1.9055  1.9979  1.1215
  1.1215  1.3502  1.3502  1.2688  1.2688  1.1012  1.1012  0.8701  0.8701  0.9544
  0.9544  0.2972  0.2972  0.9274  0.5999  0.5999  0.6565  0.6565  0.5824  0.5824
  0.6176  0.4787  0.4787  0.3512  0.2351  0.2351  0.1506  0.0392  0.0392  0.0023
  0.0023  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.42073008
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.12249092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09166917
  PAW double counting   =     21634.85143670   -21684.75157998
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.05283921
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45602671 eV

  energy without entropy =     -476.45602671  energy(sigma->0) =     -476.45602671


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




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


    POTLOK:  cpu time      1.8881: real time      1.8983
    SETDIJ:  cpu time      0.0217: real time      0.0217
     EDDAV:  cpu time    123.2069: real time    124.4026
 BZINTS: Fermi energy:   -4.496391;  240.000000 electrons
         Band energy:-0.294101E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      6.5703: real time      6.6161
    MIXING:  cpu time      0.2841: real time      0.2857
    --------------------------------------------
      LOOP:  cpu time    131.9788: real time    133.2320

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.5859119E-02  (-0.3253811E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0556636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.267709     -0.710042 electrons x Angstroem
 Tr[quadrupol]     -3062.294827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129394 eV
 added-field ion interaction         26.845511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76028E-01    rms(broyden)= 0.76027E-01
  rms(prec ) = 0.77829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0685
  3.6599  3.6599  3.0708  2.6331  2.6331  2.4884  1.8950  1.8950  1.5935  1.5935
  1.1543  1.1543  1.4930  1.2801  1.2801  0.4366  0.4366  0.9322  0.9322  0.7245
  0.7245  0.9345  0.9345  1.0781  0.0735  0.1226  0.1226  0.0216  0.0003  0.0046
  0.0658  0.9423  0.9423  0.1676  0.4146  0.4146  0.3910  0.5728  0.5728  0.6690
  0.6690  0.5807  0.5807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.34472594
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08457676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09108363
  PAW double counting   =     21634.83088383   -21684.73127079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.00806090
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45016760 eV

  energy without entropy =     -476.45016760  energy(sigma->0) =     -476.45016760


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




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


    POTLOK:  cpu time      1.8881: real time      1.8977
    SETDIJ:  cpu time      0.0214: real time      0.0214
     EDDAV:  cpu time    118.1870: real time    119.1351
 BZINTS: Fermi energy:   -4.500976;  240.000000 electrons
         Band energy:-0.294098E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5423: real time      6.5832
    MIXING:  cpu time      0.2842: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time    126.9295: real time    127.9302

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.4873675E-03  (-0.4680814E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0556159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266609     -0.709425 electrons x Angstroem
 Tr[quadrupol]     -3062.403925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129170 eV
 added-field ion interaction         26.822207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76596E-01    rms(broyden)= 0.76596E-01
  rms(prec ) = 0.78399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0660
  3.7223  3.7223  3.0380  2.5601  2.5173  2.5173  1.9711  1.9711  1.5480  1.5480
  1.1402  1.1402  1.5269  1.2210  1.2210  1.2955  0.4086  0.4086  0.1637  0.8073
  0.8073  0.9225  0.9225  0.9047  0.9047  0.9560  0.9560  0.0300  0.0300  0.0002
  0.0043  0.1534  0.1534  0.0869  0.6176  0.6176  0.5215  0.5215  0.6563  0.6563
  0.3990  0.4960  0.4960  0.6421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.32164607
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09345247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09211250
  PAW double counting   =     21634.90000004   -21684.80086048
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.97617336
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44968023 eV

  energy without entropy =     -476.44968023  energy(sigma->0) =     -476.44968023


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




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


    POTLOK:  cpu time      1.8885: real time      1.9016
    SETDIJ:  cpu time      0.0228: real time      0.0228
     EDDAV:  cpu time    115.6314: real time    116.6147
 BZINTS: Fermi energy:   -4.505474;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      6.5767: real time      6.6170
    MIXING:  cpu time      0.2717: real time      0.2732
    --------------------------------------------
      LOOP:  cpu time    124.3987: real time    125.4370

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.1571928E-02  (-0.4291969E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0556643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262743     -0.707260 electrons x Angstroem
 Tr[quadrupol]     -3062.384030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128382 eV
 added-field ion interaction         26.740348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76709E-01    rms(broyden)= 0.76709E-01
  rms(prec ) = 0.78508E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0844
  3.3486  3.3486  3.0597  2.8492  2.3815  1.7581  1.7581  2.0043  2.0043  1.9314
  1.4947  1.2008  1.2008  1.1275  1.1275  1.1565  1.1565  0.9313  0.9313  0.5754
  0.5754  0.8966  0.8966  0.0970  0.7832  0.7832  0.0086  0.0005  0.0037  0.0635
  0.0635  0.2757  0.2757  0.6626  0.6626  0.4349  0.4349  0.2581  0.3505  0.5038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.24057429
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08640586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09290323
  PAW double counting   =     21634.84879524   -21684.74979249
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90123017
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44810830 eV

  energy without entropy =     -476.44810830  energy(sigma->0) =     -476.44810830


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




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


    POTLOK:  cpu time      1.8944: real time      1.9040
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time    115.3227: real time    116.2306
 BZINTS: Fermi energy:   -4.504119;  240.000000 electrons
         Band energy:-0.294088E+04;  BLOECHL correction:   -0.002566
       DOS:  cpu time      0.0144: real time      0.0144
    CHARGE:  cpu time      6.5892: real time      6.6289
    MIXING:  cpu time      0.2574: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    124.0969: real time    125.0556

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2520127E-02  (-0.3563878E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0656969 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262128     -0.706916 electrons x Angstroem
 Tr[quadrupol]     -3062.479377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128257 eV
 added-field ion interaction         26.727332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64669E-01    rms(broyden)= 0.64668E-01
  rms(prec ) = 0.76026E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0632
  3.4245  3.4245  2.7667  2.7667  2.3875  1.8720  1.8720  2.0739  1.9154  1.4670
  1.4670  0.4726  1.1902  1.1902  1.3522  1.0411  1.0411  1.0804  1.0804  0.8749
  0.8749  0.8542  0.7986  0.7986  0.6079  0.6079  0.6844  0.6844  0.3929  0.3929
  0.0731  0.0731  0.0007  0.0034  0.0214  0.1304  0.1304  0.2609  0.2609  0.6832
  0.4975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.22768370
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09509303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09293487
  PAW double counting   =     21634.81803535   -21684.71904291
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.88219387
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45062843 eV

  energy without entropy =     -476.45062843  energy(sigma->0) =     -476.45062843


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




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


    POTLOK:  cpu time      1.8882: real time      1.8978
    SETDIJ:  cpu time      0.0259: real time      0.0259
     EDDAV:  cpu time    105.5548: real time    106.4962
 BZINTS: Fermi energy:   -4.503983;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:   -0.002704
       DOS:  cpu time      0.0157: real time      0.0157
    CHARGE:  cpu time      6.5837: real time      6.6505
    MIXING:  cpu time      0.2736: real time      0.2749
    --------------------------------------------
      LOOP:  cpu time    114.3416: real time    115.3609

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.5298483E-03  (-0.2184309E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0657078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263562     -0.707719 electrons x Angstroem
 Tr[quadrupol]     -3062.527646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128549 eV
 added-field ion interaction         26.757694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64557E-01    rms(broyden)= 0.64557E-01
  rms(prec ) = 0.75986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0600
  3.4017  3.4017  2.8024  2.8024  2.2835  2.2835  1.8288  1.8288  0.7862  1.8086
  1.5191  1.5191  1.2019  1.2019  1.3356  1.0859  1.0859  0.8869  0.8869  1.0758
  1.0758  0.9695  0.4077  0.4077  0.6026  0.6026  0.0561  0.0008  0.0071  0.0361
  0.0361  0.1372  0.1372  0.2501  0.2501  0.7976  0.7976  0.6630  0.6630  0.4832
  0.4832  0.6307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.25775445
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.10410468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09263177
  PAW double counting   =     21634.78310240   -21684.68401125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90357843
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45115827 eV

  energy without entropy =     -476.45115827  energy(sigma->0) =     -476.45115827


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




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


    POTLOK:  cpu time      1.8894: real time      1.8999
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time    105.2723: real time    106.1186
 BZINTS: Fermi energy:   -4.506641;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:   -0.001430
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.5765: real time      6.6313
    MIXING:  cpu time      0.2756: real time      0.2773
    --------------------------------------------
      LOOP:  cpu time    114.0497: real time    114.9630

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.6634901E-03  (-0.8026629E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0656128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263001     -0.707405 electrons x Angstroem
 Tr[quadrupol]     -3062.555199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128435 eV
 added-field ion interaction         26.745808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63729E-01    rms(broyden)= 0.63729E-01
  rms(prec ) = 0.74885E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0537
  3.3565  3.3565  2.7607  2.7607  2.4040  2.4040  1.9119  1.9119  1.8127  1.4894
  1.4894  0.4702  0.7890  0.7890  1.1889  1.1889  1.3128  1.0889  1.0889  0.9973
  0.9973  0.8954  0.8954  0.9406  0.5962  0.5962  0.7538  0.7538  0.7218  0.7218
  0.6656  0.4491  0.4491  0.2906  0.2906  0.0027  0.0010  0.0107  0.0827  0.0827
  0.2118  0.2118  0.1156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.24598198
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.13936476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09289772
  PAW double counting   =     21634.76919535   -21684.67010544
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.85614710
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45049478 eV

  energy without entropy =     -476.45049478  energy(sigma->0) =     -476.45049478


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




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


    POTLOK:  cpu time      1.8852: real time      1.9009
    SETDIJ:  cpu time      0.0205: real time      0.0205
     EDDAV:  cpu time    105.7104: real time    106.5528
 BZINTS: Fermi energy:   -4.507913;  240.000000 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.001197
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.6125: real time      6.6520
    MIXING:  cpu time      0.2916: real time      0.2936
    --------------------------------------------
      LOOP:  cpu time    114.5362: real time    115.4360

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.1273646E-03  (-0.1526797E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0655850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262262     -0.706991 electrons x Angstroem
 Tr[quadrupol]     -3062.536537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128285 eV
 added-field ion interaction         26.730161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63473E-01    rms(broyden)= 0.63473E-01
  rms(prec ) = 0.74584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0791
  3.3748  3.3748  1.5193  2.7374  2.7374  2.3625  2.3625  1.9780  1.9780  1.7973
  1.5269  1.5269  1.1242  1.1242  1.3971  1.1557  1.1557  1.0069  1.0069  1.0963
  1.0963  0.8813  0.8813  0.8730  0.7759  0.7759  0.7552  0.7552  0.5996  0.5996
  0.4894  0.4894  0.3092  0.3092  0.2669  0.2669  0.1367  0.1367  0.0222  0.0222
  0.0077  0.0007  0.0583  0.6266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.23048597
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.15538286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09312326
  PAW double counting   =     21634.79310159   -21684.69404389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.82469896
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45036742 eV

  energy without entropy =     -476.45036742  energy(sigma->0) =     -476.45036742


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.8903: real time      1.9074
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time     85.6587: real time     86.3469
 BZINTS: Fermi energy:   -4.509093;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.001043
       DOS:  cpu time      0.0157: real time      0.0158
    CHARGE:  cpu time      6.5755: real time      6.6144
    MIXING:  cpu time      0.2645: real time      0.2659
    --------------------------------------------
      LOOP:  cpu time     94.4170: real time     95.1627

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1645327E-05  (-0.5055556E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0655800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261665     -0.706656 electrons x Angstroem
 Tr[quadrupol]     -3062.537020

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128163 eV
 added-field ion interaction         26.717522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63336E-01    rms(broyden)= 0.63336E-01
  rms(prec ) = 0.74411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1011
  3.9986  3.9986  1.5893  2.4492  2.4564  2.4564  1.9669  1.9669  1.6135  1.6135
  1.6719  1.4030  1.4030  1.3240  1.3240  0.9758  0.9758  1.0226  1.0226  0.9508
  0.9508  0.4623  0.4623  0.6766  0.6766  0.7165  0.7165  0.7205  0.6553  0.1410
  0.4498  0.3216  0.2735  0.2735  0.1285  0.1285  0.0851  0.0170  0.0045  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.21796770
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.16421596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09321160
  PAW double counting   =     21634.80464031   -21684.70560187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80341502
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45036577 eV

  energy without entropy =     -476.45036577  energy(sigma->0) =     -476.45036577


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.8908: real time      1.9003
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time     92.3444: real time     93.0547
 BZINTS: Fermi energy:   -4.510909;  240.000000 electrons
         Band energy:-0.294075E+04;  BLOECHL correction:   -0.000893
       DOS:  cpu time      0.0150: real time      0.0150
    CHARGE:  cpu time      6.6108: real time      6.6506
    MIXING:  cpu time      0.2663: real time      0.2684
    --------------------------------------------
      LOOP:  cpu time    101.1476: real time    101.9093

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.1744353E-03  (-0.2415294E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0655737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260239     -0.705858 electrons x Angstroem
 Tr[quadrupol]     -3062.478978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127874 eV
 added-field ion interaction         26.687317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62973E-01    rms(broyden)= 0.62973E-01
  rms(prec ) = 0.74040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0998
  4.0406  4.0406  1.6402  2.4558  2.4599  2.4599  1.9459  1.9459  1.9351  1.4018
  1.4018  1.5842  1.5842  0.9599  0.9599  1.0697  1.0697  1.3095  1.2262  0.4814
  0.4814  1.0042  1.0042  0.7518  0.7518  0.6652  0.6652  0.7242  0.6568  0.6568
  0.4488  0.3505  0.2502  0.2502  0.1657  0.1657  0.0298  0.0444  0.0444  0.0054
  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.18805229
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.18642596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09348089
  PAW double counting   =     21634.82769162   -21684.72865071
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.75138693
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45019134 eV

  energy without entropy =     -476.45019134  energy(sigma->0) =     -476.45019134


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.8892: real time      1.8983
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time     99.4967: real time    100.2416
 BZINTS: Fermi energy:   -4.510918;  240.000000 electrons
         Band energy:-0.294075E+04;  BLOECHL correction:   -0.000891
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.5883: real time      6.6296
    MIXING:  cpu time      0.2655: real time      0.2669
    --------------------------------------------
      LOOP:  cpu time    108.2772: real time    109.0742

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.3772930E-04  (-0.1070578E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0655668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260311     -0.705898 electrons x Angstroem
 Tr[quadrupol]     -3062.485923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127888 eV
 added-field ion interaction         26.688843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62994E-01    rms(broyden)= 0.62994E-01
  rms(prec ) = 0.74058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0831
  4.0766  4.0766  1.6396  2.4816  2.4816  2.4139  1.9892  1.9892  1.8859  1.6066
  1.6066  1.3764  1.3764  1.4825  0.9745  0.9745  1.1502  1.0173  1.0173  0.5431
  0.5431  0.9745  0.9745  0.7589  0.7589  0.6844  0.6844  0.7224  0.6495  0.6495
  0.4474  0.1142  0.1142  0.3536  0.2653  0.2621  0.1374  0.1374  0.0651  0.0262
  0.0053  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.18956336
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.18615069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09346140
  PAW double counting   =     21634.82709989   -21684.72806081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.75318969
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45022907 eV

  energy without entropy =     -476.45022907  energy(sigma->0) =     -476.45022907


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.8840: real time      1.8969
    SETDIJ:  cpu time      0.0222: real time      0.0222
     EDDAV:  cpu time     85.6064: real time     86.3279
 BZINTS: Fermi energy:   -4.510914;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:   -0.000905
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6066: real time      6.6529
    MIXING:  cpu time      0.2815: real time      0.2830
    --------------------------------------------
      LOOP:  cpu time     94.4166: real time     95.1989

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2276048E-04  (-0.4969838E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0655614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260732     -0.706134 electrons x Angstroem
 Tr[quadrupol]     -3062.500453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127974 eV
 added-field ion interaction         26.697765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62914E-01    rms(broyden)= 0.62914E-01
  rms(prec ) = 0.73998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0966
  4.0777  4.0777  1.7180  2.5493  2.5493  2.3563  1.9734  1.9734  1.9346  1.6770
  1.6770  1.5090  1.5090  1.4881  1.2517  0.9908  0.9908  1.0536  1.0536  0.8024
  0.8024  0.9301  0.9301  0.2568  0.2568  0.7596  0.7596  0.7362  0.6245  0.6245
  0.6445  0.6445  0.4634  0.2118  0.2118  0.3874  0.2448  0.2448  0.0673  0.0670
  0.0670  0.0009  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.19840073
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.18651113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09333193
  PAW double counting   =     21634.76872539   -21684.66960817
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76163804
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45025183 eV

  energy without entropy =     -476.45025183  energy(sigma->0) =     -476.45025183


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.8883: real time      1.8980
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    111.9366: real time    112.8274
 BZINTS: Fermi energy:   -4.507412;  240.000000 electrons
         Band energy:-0.294078E+04;  BLOECHL correction:   -0.001154
       DOS:  cpu time      0.0154: real time      0.0155
    CHARGE:  cpu time      6.5816: real time      6.6257
    MIXING:  cpu time      0.2838: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time    120.7306: real time    121.6777

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5203954E-03  (-0.7531525E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0656088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259758     -0.705588 electrons x Angstroem
 Tr[quadrupol]     -3062.381336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127776 eV
 added-field ion interaction         26.677139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63598E-01    rms(broyden)= 0.63598E-01
  rms(prec ) = 0.74662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1002
  4.0713  4.0713  1.8090  2.5530  2.5530  2.3562  2.0555  2.0555  1.9564  1.5302
  1.5302  1.6345  1.6345  0.5642  1.4590  1.0291  1.0291  1.2606  0.8699  0.8699
  1.0414  1.0414  0.9290  0.9290  0.5157  0.5157  0.7477  0.7477  0.6291  0.6291
  0.7380  0.6411  0.6411  0.4658  0.1846  0.1846  0.3167  0.1782  0.1782  0.1795
  0.0476  0.0327  0.0029  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.17797183
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.15165995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09388080
  PAW double counting   =     21635.04298187   -21684.94418408
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.77576936
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44973143 eV

  energy without entropy =     -476.44973143  energy(sigma->0) =     -476.44973143


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.8875: real time      1.8998
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time    119.6872: real time    120.6303
 BZINTS: Fermi energy:   -4.502873;  240.000000 electrons
         Band energy:-0.294085E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0075
    CHARGE:  cpu time      6.6315: real time      6.7073
    MIXING:  cpu time      0.2709: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time    128.5061: real time    129.5389

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2690436E-02  (-0.1785323E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0556250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259083     -0.705210 electrons x Angstroem
 Tr[quadrupol]     -3062.112699

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127639 eV
 added-field ion interaction         26.662837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76880E-01    rms(broyden)= 0.76879E-01
  rms(prec ) = 0.78695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0700
  3.6255  3.6255  1.6746  2.5535  2.5535  2.1377  2.1377  2.0965  1.2756  1.2756
  1.2768  1.2768  1.3513  1.3513  1.3533  1.0823  1.0823  1.1184  1.1184  0.3638
  0.9413  0.9413  0.3403  0.3403  0.5939  0.5939  0.7549  0.7549  0.5502  0.5502
  0.6192  0.5732  0.2960  0.2960  0.1140  0.1140  0.0293  0.0635  0.0008  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.16380658
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06017696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09462951
  PAW double counting   =     21635.36063140   -21685.26221881
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.85076018
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44704100 eV

  energy without entropy =     -476.44704100  energy(sigma->0) =     -476.44704100


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.8968: real time      1.9066
    SETDIJ:  cpu time      0.0202: real time      0.0202
     EDDAV:  cpu time    118.6250: real time    119.5828
 BZINTS: Fermi energy:   -4.503075;  240.000000 electrons
         Band energy:-0.294094E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      6.5474: real time      6.5896
    MIXING:  cpu time      0.2572: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    127.3542: real time    128.3659

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2854281E-03  (-0.2122119E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0556068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.258770     -0.705035 electrons x Angstroem
 Tr[quadrupol]     -3062.053117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127576 eV
 added-field ion interaction         26.656207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76749E-01    rms(broyden)= 0.76749E-01
  rms(prec ) = 0.78555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0809
  3.6225  3.6225  1.8861  2.5978  2.5978  2.1468  2.1468  2.1000  1.5153  1.5153
  1.3198  1.3198  1.3531  1.3531  1.3552  0.5623  0.5623  1.0521  1.0521  1.0869
  1.0869  0.2738  0.2738  0.9202  0.9202  0.0972  0.0972  0.0277  0.0026  0.0007
  0.2651  0.2651  0.6102  0.6102  0.7498  0.7498  0.3556  0.5434  0.5434  0.5865
  0.5693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.15724034
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.96425366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09417820
  PAW double counting   =     21635.17067308   -21685.07202969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.93961130
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44675557 eV

  energy without entropy =     -476.44675557  energy(sigma->0) =     -476.44675557


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.9021: real time      1.9210
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time    102.7630: real time    103.5796
 BZINTS: Fermi energy:   -4.502954;  240.000000 electrons
         Band energy:-0.294093E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5677: real time      6.6080
    MIXING:  cpu time      0.2740: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time    111.5269: real time    112.4042

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1001060E-02  (-0.9440143E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0556547 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255806     -0.703375 electrons x Angstroem
 Tr[quadrupol]     -3061.876841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126976 eV
 added-field ion interaction         26.593447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76488E-01    rms(broyden)= 0.76488E-01
  rms(prec ) = 0.78296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0938
  3.9684  3.9684  1.9860  2.4880  2.4880  1.7019  1.7019  2.1209  2.1209  2.1310
  1.3411  1.3411  1.3931  1.3931  1.3313  1.0883  1.0883  0.8070  0.8070  1.0847
  1.0847  0.2588  0.2588  0.9032  0.9032  0.1923  0.1923  0.0067  0.0079  0.0007
  0.0902  0.0902  0.7423  0.7423  0.3312  0.3312  0.6361  0.6361  0.5147  0.5147
  0.5838  0.5674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.09508058
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.91056363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09485828
  PAW double counting   =     21635.31091298   -21685.21237973
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.93071045
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44575451 eV

  energy without entropy =     -476.44575451  energy(sigma->0) =     -476.44575451


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.9073: real time      1.9168
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time    101.0408: real time    101.8744
 BZINTS: Fermi energy:   -4.499124;  240.000000 electrons
         Band energy:-0.294099E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5547: real time      6.5923
    MIXING:  cpu time      0.2728: real time      0.2748
    --------------------------------------------
      LOOP:  cpu time    109.8071: real time    110.6899

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.3624538E-03  (-0.8087472E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253723     -0.702208 electrons x Angstroem
 Tr[quadrupol]     -3061.665166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126555 eV
 added-field ion interaction         26.549346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62282E-01    rms(broyden)= 0.62282E-01
  rms(prec ) = 0.63163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1048
  4.0823  4.0823  1.9729  2.2835  2.2835  2.4403  2.4403  2.2908  2.1162  2.1162
  1.4271  1.4271  1.1030  1.1030  1.2288  1.2288  1.2163  1.0957  1.0957  0.7760
  0.7760  0.9211  0.9211  0.8884  0.1877  0.1244  0.1244  0.6197  0.6197  0.1897
  0.1897  0.7151  0.5309  0.5309  0.6123  0.5097  0.5097  0.3294  0.2558  0.0702
  0.0663  0.0014  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.05140025
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.80555229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09526703
  PAW double counting   =     21635.49659283   -21685.39822047
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.99192687
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44539206 eV

  energy without entropy =     -476.44539206  energy(sigma->0) =     -476.44539206


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.9034: real time      1.9128
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    128.2528: real time    129.2924
 BZINTS: Fermi energy:   -4.492491;  240.000000 electrons
         Band energy:-0.294113E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5599: real time      6.6083
    MIXING:  cpu time      0.2911: real time      0.2933
    --------------------------------------------
      LOOP:  cpu time    137.0377: real time    138.1374

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.1200125E-02  (-0.1644304E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0554102 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256915     -0.703996 electrons x Angstroem
 Tr[quadrupol]     -3061.548742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127200 eV
 added-field ion interaction         26.616935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76359E-01    rms(broyden)= 0.76359E-01
  rms(prec ) = 0.78183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1141
  4.2012  4.2012  1.9218  2.5735  2.5735  2.1609  2.1609  2.3659  2.3659  1.9377
  1.2299  1.2299  1.5194  1.3294  1.3294  1.2348  1.2348  0.2903  1.0182  1.0182
  0.7976  0.7976  0.3125  0.3125  0.9352  0.9352  0.6352  0.6352  0.1004  0.1004
  0.0055  0.0007  0.0302  0.0882  0.7673  0.7673  0.6623  0.6623  0.4763  0.4763
  0.3162  0.3162  0.4471  0.5474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.11834358
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.73683413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09558747
  PAW double counting   =     21635.65440942   -21685.55597032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.12917566
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44659218 eV

  energy without entropy =     -476.44659218  energy(sigma->0) =     -476.44659218


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.9058: real time      1.9171
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time    112.7752: real time    113.7066
 BZINTS: Fermi energy:   -4.492149;  240.000000 electrons
         Band energy:-0.294103E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      6.5660: real time      6.6048
    MIXING:  cpu time      0.2626: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time    121.5320: real time    122.5151

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.2282715E-02  (-0.1838693E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626719 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251311     -0.700857 electrons x Angstroem
 Tr[quadrupol]     -3061.160992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126068 eV
 added-field ion interaction         26.498251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60866E-01    rms(broyden)= 0.60866E-01
  rms(prec ) = 0.61732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0632
  3.7456  3.7456  1.8441  2.6525  2.2545  2.2545  1.7486  1.7486  1.9280  1.9280
  1.3525  1.3525  0.4830  1.2378  1.2378  1.0424  1.0424  1.0414  1.0414  0.6136
  0.6136  0.2890  0.2890  0.1942  0.1942  0.0026  0.0008  0.0683  0.0683  0.0980
  0.8556  0.8556  0.7118  0.7118  0.5842  0.5842  0.6302  0.4803  0.4803  0.5205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.00079141
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.71383311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09682885
  PAW double counting   =     21635.85334880   -21685.75495307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.03353982
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44430947 eV

  energy without entropy =     -476.44430947  energy(sigma->0) =     -476.44430947


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.8947: real time      1.9052
    SETDIJ:  cpu time      0.0183: real time      0.0183
     EDDAV:  cpu time    112.8643: real time    113.7215
 BZINTS: Fermi energy:   -4.490207;  240.000000 electrons
         Band energy:-0.294097E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      6.5744: real time      6.6197
    MIXING:  cpu time      0.2640: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    121.6228: real time    122.5372

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.6263236E-03  (-0.1700571E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0625491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247419     -0.698677 electrons x Angstroem
 Tr[quadrupol]     -3060.784100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125285 eV
 added-field ion interaction         26.415843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59534E-01    rms(broyden)= 0.59533E-01
  rms(prec ) = 0.60399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0719
  3.9838  3.9838  1.8333  2.6523  2.2688  2.2688  1.7527  1.7527  1.2479  1.2479
  1.9103  1.9103  0.4849  1.0555  1.0555  0.3113  0.3113  1.1947  1.1947  1.1363
  1.1363  0.7456  0.7456  0.9048  0.9048  0.0025  0.0008  0.0843  0.0843  0.0822
  0.1834  0.1834  0.7558  0.7558  0.8011  0.4584  0.4584  0.6141  0.4865  0.4865
  0.5159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91916715
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.69397345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09819903
  PAW double counting   =     21636.04268858   -21685.94426046
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.97255146
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44368314 eV

  energy without entropy =     -476.44368314  energy(sigma->0) =     -476.44368314


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.8836: real time      1.8930
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    115.7331: real time    116.6377
 BZINTS: Fermi energy:   -4.490067;  240.000000 electrons
         Band energy:-0.294093E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      6.5484: real time      6.5888
    MIXING:  cpu time      0.2660: real time      0.2678
    --------------------------------------------
      LOOP:  cpu time    124.4609: real time    125.4172

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2649171E-03  (-0.6152305E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0625322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245156     -0.697410 electrons x Angstroem
 Tr[quadrupol]     -3060.607751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124831 eV
 added-field ion interaction         26.367930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58806E-01    rms(broyden)= 0.58806E-01
  rms(prec ) = 0.59671E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0702
  3.9961  3.9961  1.9338  2.7112  2.3443  2.3443  1.4276  1.4276  1.7139  1.7139
  1.8262  1.8262  0.4883  1.3128  1.3128  1.0787  1.0787  1.1324  1.1324  0.9122
  0.9122  0.7388  0.7388  0.7733  0.7733  0.4593  0.4593  0.1921  0.1921  0.0008
  0.0085  0.0085  0.0497  0.1610  0.1610  0.3796  0.3796  0.7301  0.6120  0.4645
  0.5429  0.5038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.87170813
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.68872031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09877399
  PAW double counting   =     21636.06907441   -21685.97058181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.93072011
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44341822 eV

  energy without entropy =     -476.44341822  energy(sigma->0) =     -476.44341822


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.8750: real time      1.8861
    SETDIJ:  cpu time      0.0255: real time      0.0256
     EDDAV:  cpu time     97.6913: real time     98.5231
 BZINTS: Fermi energy:   -4.488989;  240.000000 electrons
         Band energy:-0.294091E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      6.5643: real time      6.6034
    MIXING:  cpu time      0.2836: real time      0.2855
    --------------------------------------------
      LOOP:  cpu time    106.4473: real time    107.3314

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.1905211E-03  (-0.1331499E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0625018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244044     -0.696787 electrons x Angstroem
 Tr[quadrupol]     -3060.491459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124608 eV
 added-field ion interaction         26.344371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58386E-01    rms(broyden)= 0.58386E-01
  rms(prec ) = 0.59250E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0847
  3.9992  3.9992  1.4666  2.6143  2.3606  2.3606  1.6952  1.6952  2.1298  1.6228
  1.6228  1.7937  1.3674  1.3674  0.5083  1.4006  1.4006  1.0797  1.0797  0.9120
  0.9120  0.7779  0.7779  0.1942  0.1942  0.0008  0.0050  0.0330  0.1039  0.1288
  0.2516  0.2516  0.5305  0.5305  0.8149  0.8149  0.5326  0.5326  0.7073  0.6086
  0.5336  0.4537  0.4766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.84837220
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.68586870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09911438
  PAW double counting   =     21636.11063984   -21686.01213300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.91039989
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44322770 eV

  energy without entropy =     -476.44322770  energy(sigma->0) =     -476.44322770


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.8736: real time      1.8826
    SETDIJ:  cpu time      0.0234: real time      0.0235
     EDDAV:  cpu time     92.8094: real time     93.5521
 BZINTS: Fermi energy:   -4.488460;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      6.5424: real time      6.5830
    MIXING:  cpu time      0.2875: real time      0.2888
    --------------------------------------------
      LOOP:  cpu time    101.5444: real time    102.3383

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.9117281E-04  (-0.3964652E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0624965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243555     -0.696513 electrons x Angstroem
 Tr[quadrupol]     -3060.433284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124510 eV
 added-field ion interaction         26.334021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58198E-01    rms(broyden)= 0.58198E-01
  rms(prec ) = 0.59061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1015
  4.0684  4.0684  1.4405  2.1919  2.1919  2.6051  2.3892  2.3892  2.0782  1.7670
  1.7670  1.2125  1.2125  1.7895  0.4582  1.3842  1.3842  1.0967  1.0967  0.9263
  0.9263  0.7799  0.7799  0.6580  0.6580  0.8370  0.8370  0.5777  0.5777  0.1967
  0.1967  0.0009  0.0083  0.0176  0.0879  0.1634  0.1634  0.3145  0.3145  0.4130
  0.7035  0.5173  0.6095  0.6095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83812017
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.68644661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09928773
  PAW double counting   =     21636.13095691   -21686.03244842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.89965377
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44313653 eV

  energy without entropy =     -476.44313653  energy(sigma->0) =     -476.44313653


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.8727: real time      1.8825
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time     98.6273: real time     99.3920
 BZINTS: Fermi energy:   -4.488377;  240.000000 electrons
         Band energy:-0.294087E+04;  BLOECHL correction:   -0.000348
       DOS:  cpu time      0.0153: real time      0.0154
    CHARGE:  cpu time      6.6462: real time      6.6895
    MIXING:  cpu time      0.2641: real time      0.2658
    --------------------------------------------
      LOOP:  cpu time    107.4400: real time    108.2597

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1949885E-03  (-0.1866277E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0625720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243137     -0.696279 electrons x Angstroem
 Tr[quadrupol]     -3060.354695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124427 eV
 added-field ion interaction         26.325160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57437E-01    rms(broyden)= 0.57437E-01
  rms(prec ) = 0.58372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0806
  3.3481  3.0981  3.0981  2.4577  2.4577  1.4343  2.2229  2.1692  1.6648  1.6648
  0.8685  0.8685  1.7087  1.4427  1.4427  1.1081  1.1081  1.1135  1.1135  0.0021
  0.0002  0.0722  0.0722  0.0539  0.1272  0.1272  0.8074  0.8074  0.6170  0.6170
  0.6763  0.6763  0.7297  0.7297  0.6898  0.2465  0.3944  0.3944  0.4963  0.4963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.82934247
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.70740958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09957032
  PAW double counting   =     21636.08354298   -21685.98496091
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87046426
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44333152 eV

  energy without entropy =     -476.44333152  energy(sigma->0) =     -476.44333152


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.8557: real time      1.8671
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time    107.0965: real time    107.9679
 BZINTS: Fermi energy:   -4.486871;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0077: real time      0.0078
    CHARGE:  cpu time      6.5453: real time      6.5871
    MIXING:  cpu time      0.2589: real time      0.2605
    --------------------------------------------
      LOOP:  cpu time    115.7859: real time    116.7121

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.5294259E-03  (-0.2047485E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0580658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241814     -0.695538 electrons x Angstroem
 Tr[quadrupol]     -3060.010374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124162 eV
 added-field ion interaction         26.297159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42245E-01    rms(broyden)= 0.42245E-01
  rms(prec ) = 0.44351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0858
  3.8039  3.0886  3.0886  1.4572  2.3383  2.3383  2.5717  2.0696  0.9969  0.9969
  1.5510  1.5510  1.5722  1.4646  1.4646  1.2509  1.2509  1.0692  1.0692  0.0979
  0.5154  0.5154  0.0498  0.0498  0.0000  0.0276  0.0811  0.0987  0.8087  0.8087
  0.6635  0.6635  0.8077  0.8077  0.2403  0.3893  0.3893  0.6316  0.6316  0.5659
  0.6782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.80160567
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.74470869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10073965
  PAW double counting   =     21635.93602458   -21685.83708679
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80642397
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44280209 eV

  energy without entropy =     -476.44280209  energy(sigma->0) =     -476.44280209


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.8720: real time      1.8819
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time    106.1166: real time    106.9524
 BZINTS: Fermi energy:   -4.487272;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      6.5889: real time      6.6285
    MIXING:  cpu time      0.2642: real time      0.2661
    --------------------------------------------
      LOOP:  cpu time    114.8728: real time    115.7601

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2500510E-03  (-0.1435164E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0581533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245412     -0.697553 electrons x Angstroem
 Tr[quadrupol]     -3060.423695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124883 eV
 added-field ion interaction         26.373350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43690E-01    rms(broyden)= 0.43690E-01
  rms(prec ) = 0.45705E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0774
  4.0736  3.1853  3.1853  1.5797  1.5797  2.5828  1.9268  1.9268  1.9372  1.8862
  1.8862  1.4998  1.4998  1.3007  1.3007  1.1195  1.1195  0.9911  0.3579  0.3579
  0.6329  0.6329  0.1245  0.8331  0.8331  0.7957  0.7957  0.7225  0.7225  0.0272
  0.0318  0.0198  0.0000  0.1045  0.2891  0.2891  0.2722  0.6388  0.6388  0.4896
  0.4896  0.5723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.87707605
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.72221407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09943435
  PAW double counting   =     21635.81389087   -21685.71503563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90325118
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44305214 eV

  energy without entropy =     -476.44305214  energy(sigma->0) =     -476.44305214


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.8782: real time      1.8879
    SETDIJ:  cpu time      0.0255: real time      0.0257
     EDDAV:  cpu time    105.6692: real time    106.5698
 BZINTS: Fermi energy:   -4.488006;  240.000000 electrons
         Band energy:-0.294091E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0076
    CHARGE:  cpu time      6.5584: real time      6.5962
    MIXING:  cpu time      0.2746: real time      0.2760
    --------------------------------------------
      LOOP:  cpu time    114.4135: real time    115.3631

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.2013382E-03  (-0.3636964E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0581239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246770     -0.698314 electrons x Angstroem
 Tr[quadrupol]     -3060.445660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125155 eV
 added-field ion interaction         26.402100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43658E-01    rms(broyden)= 0.43658E-01
  rms(prec ) = 0.45659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0704
  4.0622  3.1809  3.1809  1.5488  1.5488  2.5651  1.8121  1.8121  2.0641  1.9166
  1.9166  1.6187  1.6187  1.2915  1.2915  1.1698  1.1698  0.1897  0.1897  1.0229
  0.9140  0.9140  0.0483  0.0483  0.0001  0.0324  0.1316  0.1316  0.6839  0.6839
  0.5064  0.5064  0.7310  0.7310  0.2744  0.3503  0.3503  0.6455  0.6455  0.6864
  0.6864  0.5567  0.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90555440
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.73921639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09932890
  PAW double counting   =     21635.80143755   -21685.70255806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.91484735
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44325348 eV

  energy without entropy =     -476.44325348  energy(sigma->0) =     -476.44325348


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.8867: real time      1.8965
    SETDIJ:  cpu time      0.0227: real time      0.0227
     EDDAV:  cpu time     89.4244: real time     90.1356
 BZINTS: Fermi energy:   -4.487641;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5591: real time      6.5985
    MIXING:  cpu time      0.2869: real time      0.2884
    --------------------------------------------
      LOOP:  cpu time     98.1871: real time     98.9492

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1236855E-03  (-0.1801466E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0581109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247516     -0.698731 electrons x Angstroem
 Tr[quadrupol]     -3060.516150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125305 eV
 added-field ion interaction         26.417889 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43425E-01    rms(broyden)= 0.43425E-01
  rms(prec ) = 0.45400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0881
  4.1274  3.2268  3.2268  2.5412  1.8481  1.8481  1.2026  1.2026  2.0620  2.0620
  1.8075  1.8075  1.9623  0.7298  1.2808  1.2808  1.1714  1.1714  0.9731  0.9731
  0.0369  0.0921  0.0921  0.0003  0.0449  0.0449  0.0947  0.6072  0.6072  0.3796
  0.3796  0.2647  0.7224  0.7224  0.9262  0.9262  0.8830  0.7179  0.7179  0.6594
  0.6594  0.5510  0.6412  0.5995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92119345
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.77103438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09916122
  PAW double counting   =     21635.71442760   -21685.61546004
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.89846511
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44312980 eV

  energy without entropy =     -476.44312980  energy(sigma->0) =     -476.44312980


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.8923: real time      1.9015
    SETDIJ:  cpu time      0.0203: real time      0.0203
     EDDAV:  cpu time     98.2050: real time     98.9611
 BZINTS: Fermi energy:   -4.489301;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:   -0.001194
       DOS:  cpu time      0.0160: real time      0.0161
    CHARGE:  cpu time      6.5992: real time      6.6376
    MIXING:  cpu time      0.2603: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    106.9932: real time    107.7986

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1261077E-02  (-0.5185047E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628477 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248785     -0.699442 electrons x Angstroem
 Tr[quadrupol]     -3060.675415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125560 eV
 added-field ion interaction         26.444770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55858E-01    rms(broyden)= 0.55858E-01
  rms(prec ) = 0.57030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0773
  3.9723  3.9723  2.5365  2.5365  1.3547  1.3547  1.0161  2.2356  1.9016  1.9016
  1.6317  1.6317  1.3369  1.3369  1.0627  1.0627  0.0916  0.6886  0.6886  0.0134
  0.0011  0.0724  0.0724  0.2686  0.2686  0.9866  0.9866  0.9544  0.3196  0.3196
  0.7747  0.7747  0.5621  0.5621  0.4849  0.7230  0.7230  0.6352  0.6352  0.6416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.94781891
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.79664814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09879776
  PAW double counting   =     21635.53458655   -21685.43542661
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90056682
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44439087 eV

  energy without entropy =     -476.44439087  energy(sigma->0) =     -476.44439087


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.8779: real time      1.8880
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    104.8729: real time    105.7099
 BZINTS: Fermi energy:   -4.487280;  240.000000 electrons
         Band energy:-0.294083E+04;  BLOECHL correction:   -0.003551
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.6316: real time      6.6716
    MIXING:  cpu time      0.2569: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    113.6779: real time    114.5665

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.1886406E-02  (-0.3008349E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0646180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246776     -0.698317 electrons x Angstroem
 Tr[quadrupol]     -3060.416993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125156 eV
 added-field ion interaction         26.402215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16260E-01    rms(broyden)= 0.16256E-01
  rms(prec ) = 0.20800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0719
  3.9494  3.9494  2.5485  2.5485  1.3816  1.3816  1.0064  2.2402  1.9836  1.9836
  1.4033  1.4033  1.4989  1.4989  1.0583  1.0583  0.8413  0.8413  1.0117  1.0117
  0.9131  0.9131  0.0790  0.0678  0.0678  0.0015  0.0117  0.1505  0.1835  0.3873
  0.3873  0.5488  0.5488  0.7095  0.7095  0.6355  0.6355  0.5071  0.5071  0.7161
  0.6677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90566821
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.83126002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09977694
  PAW double counting   =     21635.45302585   -21685.35365984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.82687587
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44627728 eV

  energy without entropy =     -476.44627728  energy(sigma->0) =     -476.44627728


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.8918: real time      1.9016
    SETDIJ:  cpu time      0.0268: real time      0.0269
     EDDAV:  cpu time    105.2935: real time    106.1225
 BZINTS: Fermi energy:   -4.491212;  240.000000 electrons
         Band energy:-0.294089E+04;  BLOECHL correction:   -0.000857
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.6031: real time      6.6450
    MIXING:  cpu time      0.2679: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time    114.0994: real time    114.9817

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.2002171E-02  (-0.1903617E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249517     -0.699853 electrons x Angstroem
 Tr[quadrupol]     -3060.806290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125707 eV
 added-field ion interaction         26.460276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56314E-01    rms(broyden)= 0.56313E-01
  rms(prec ) = 0.57408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1128
  5.9006  2.9856  1.7191  1.7191  2.4849  2.4459  2.4459  1.0584  1.8993  1.8993
  1.7364  1.7364  1.2374  1.2374  1.2093  1.2093  0.9088  0.9088  1.0252  1.0252
  0.9523  0.9523  0.4407  0.4407  0.0374  0.0907  0.0907  0.0002  0.0109  0.2009
  0.2009  0.1876  0.8338  0.7767  0.6310  0.6310  0.5930  0.5930  0.4619  0.5822
  0.6191  0.6191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96317840
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.82397611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09830017
  PAW double counting   =     21635.30773404   -21685.20840417
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.88815491
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44427511 eV

  energy without entropy =     -476.44427511  energy(sigma->0) =     -476.44427511


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.8914: real time      1.9032
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time    101.0915: real time    101.8856
 BZINTS: Fermi energy:   -4.490253;  240.000000 electrons
         Band energy:-0.294085E+04;  BLOECHL correction:   -0.001812
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6232: real time      6.6665
    MIXING:  cpu time      0.2750: real time      0.2764
    --------------------------------------------
      LOOP:  cpu time    109.9139: real time    110.7647

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.7033563E-03  (-0.8912270E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629907 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249161     -0.699653 electrons x Angstroem
 Tr[quadrupol]     -3060.701553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125635 eV
 added-field ion interaction         26.452731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54461E-01    rms(broyden)= 0.54461E-01
  rms(prec ) = 0.55859E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1120
  5.9210  2.9049  2.6615  2.4805  2.4805  1.4984  1.4984  1.0540  1.8419  1.8419
  1.6899  1.6899  1.3455  1.3455  1.4163  1.4163  1.0282  1.0282  1.0117  1.0117
  0.7030  0.7030  0.1185  0.8165  0.8165  0.2440  0.2440  0.0467  0.0126  0.0011
  0.1262  0.8929  0.2184  0.3083  0.6023  0.6023  0.6454  0.6454  0.4337  0.5417
  0.6357  0.6357  0.6540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95570450
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.85769169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09885549
  PAW double counting   =     21635.21427710   -21685.11478984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.84838148
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44497847 eV

  energy without entropy =     -476.44497847  energy(sigma->0) =     -476.44497847


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.8907: real time      1.9013
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time     96.6475: real time     97.5024
 BZINTS: Fermi energy:   -4.491495;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:   -0.001629
       DOS:  cpu time      0.0165: real time      0.0165
    CHARGE:  cpu time      6.6178: real time      6.6569
    MIXING:  cpu time      0.2853: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time    105.4816: real time    106.3878

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.9454114E-05  (-0.1462928E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250053     -0.700152 electrons x Angstroem
 Tr[quadrupol]     -3060.825606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125815 eV
 added-field ion interaction         26.471611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55195E-01    rms(broyden)= 0.55195E-01
  rms(prec ) = 0.56503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1117
  6.0086  2.8764  2.6899  2.6268  2.6268  1.5532  1.5532  1.5179  1.5179  1.8612
  1.8612  1.6853  1.6853  1.3334  1.3334  1.0427  1.0427  0.4850  0.4850  0.9346
  0.9346  0.9912  0.9912  0.3489  0.3489  0.0619  0.0118  0.0047  0.0047  0.2077
  0.2148  0.2148  0.7505  0.7505  0.8378  0.4187  0.6247  0.6247  0.6624  0.6624
  0.5776  0.6641  0.6641  0.6210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97440505
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.86737105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09852424
  PAW double counting   =     21635.14139350   -21685.04188814
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.85709898
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44498792 eV

  energy without entropy =     -476.44498792  energy(sigma->0) =     -476.44498792


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.8939: real time      1.9037
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time     95.2697: real time     96.0333
 BZINTS: Fermi energy:   -4.491812;  240.000000 electrons
         Band energy:-0.294087E+04;  BLOECHL correction:   -0.001823
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.6271: real time      6.6669
    MIXING:  cpu time      0.2626: real time      0.2640
    --------------------------------------------
      LOOP:  cpu time    104.0923: real time    104.9070

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.2852468E-03  (-0.2097364E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250678     -0.700503 electrons x Angstroem
 Tr[quadrupol]     -3060.892163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125941 eV
 added-field ion interaction         26.484860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55468E-01    rms(broyden)= 0.55468E-01
  rms(prec ) = 0.56785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1331
  6.0229  3.2875  1.9883  1.9883  2.4480  2.4480  1.3844  1.3844  1.9027  1.9027
  1.6619  1.4497  1.4497  0.9838  0.9838  1.1634  1.1634  1.3436  1.1195  0.8348
  0.8348  0.0819  0.0819  0.0053  0.0002  0.0240  0.0794  0.7193  0.7193  0.7525
  0.7525  0.6276  0.6276  0.2254  0.3952  0.3952  0.5222  0.5222  0.4079  0.6395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.98752811
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87195878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09836903
  PAW double counting   =     21635.10358000   -21685.00406086
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.86577813
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44527317 eV

  energy without entropy =     -476.44527317  energy(sigma->0) =     -476.44527317


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.8970: real time      1.9062
    SETDIJ:  cpu time      0.0263: real time      0.0264
     EDDAV:  cpu time     95.6863: real time     96.4462
 BZINTS: Fermi energy:   -4.493869;  240.000000 electrons
         Band energy:-0.294089E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      6.5393: real time      6.5779
    MIXING:  cpu time      0.2554: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    104.4107: real time    105.2203

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) : 0.1242738E-02  (-0.5866813E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0559826 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252550     -0.701551 electrons x Angstroem
 Tr[quadrupol]     -3061.085943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126318 eV
 added-field ion interaction         26.524490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43287E-01    rms(broyden)= 0.43287E-01
  rms(prec ) = 0.45875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1398
  5.5474  4.1450  1.9268  1.9268  2.6180  1.3887  1.3887  2.2467  1.9838  1.9838
  1.0550  1.0550  1.6679  1.3883  1.3883  1.1843  1.1843  1.3499  1.3499  0.8245
  0.8245  0.3223  0.3223  0.0270  0.0016  0.0076  0.0389  0.2067  0.2067  0.1951
  0.7262  0.7262  0.7246  0.7246  0.6338  0.6338  0.7383  0.5435  0.5435  0.5515
  0.4306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.02678103
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.88086791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09780871
  PAW double counting   =     21635.07312439   -21684.97363649
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.89428763
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44403043 eV

  energy without entropy =     -476.44403043  energy(sigma->0) =     -476.44403043


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.9029: real time      1.9127
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time    113.9826: real time    114.8742
 BZINTS: Fermi energy:   -4.495369;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      6.5619: real time      6.6007
    MIXING:  cpu time      0.2668: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time    122.7408: real time    123.6827

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1155348E-03  (-0.1036351E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0560449 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252815     -0.701700 electrons x Angstroem
 Tr[quadrupol]     -3061.196523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126372 eV
 added-field ion interaction         26.530114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43768E-01    rms(broyden)= 0.43768E-01
  rms(prec ) = 0.46343E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1297
  5.2167  5.2167  1.9911  1.9911  2.6555  1.2527  1.2527  2.2528  2.0137  2.0137
  1.0382  1.0382  1.6569  1.3764  1.3764  1.1750  1.1750  1.3695  1.3695  0.8353
  0.8353  0.2961  0.2961  0.0297  0.0297  0.0032  0.0054  0.1068  0.1488  0.2351
  0.2351  0.7307  0.7307  0.6361  0.6361  0.6936  0.6936  0.7265  0.4197  0.5340
  0.5340  0.6252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03235157
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87638179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09750816
  PAW double counting   =     21634.94686042   -21684.84729050
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90424128
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44414596 eV

  energy without entropy =     -476.44414596  energy(sigma->0) =     -476.44414596


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.8999: real time      1.9093
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    107.3796: real time    108.2009
 BZINTS: Fermi energy:   -4.491623;  240.000000 electrons
         Band energy:-0.294089E+04;  BLOECHL correction:   -0.000505
       DOS:  cpu time      0.0158: real time      0.0158
    CHARGE:  cpu time      6.6132: real time      6.6549
    MIXING:  cpu time      0.2760: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time    116.2092: real time    117.0833

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.6951455E-04  (-0.3380199E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0625751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250165     -0.700215 electrons x Angstroem
 Tr[quadrupol]     -3060.908136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125837 eV
 added-field ion interaction         26.473995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57188E-01    rms(broyden)= 0.57188E-01
  rms(prec ) = 0.58172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1561
  5.5749  5.5749  2.0102  2.0102  2.5870  2.3114  1.3945  1.3945  2.0601  2.0601
  1.0712  1.0712  1.5118  1.5118  1.6581  1.1620  1.1620  1.3468  1.3468  0.0753
  0.0753  0.8274  0.8274  0.0009  0.0098  0.0429  0.1989  0.1989  0.8007  0.8007
  0.2320  0.6459  0.6459  0.6289  0.6289  0.7489  0.3211  0.4410  0.4410  0.6284
  0.6284  0.5217  0.5217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97676621
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.83646434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09850000
  PAW double counting   =     21635.09389315   -21684.99441979
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.88939915
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44407645 eV

  energy without entropy =     -476.44407645  energy(sigma->0) =     -476.44407645


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.8975: real time      1.9082
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time    102.2436: real time    103.0752
 BZINTS: Fermi energy:   -4.491670;  240.000000 electrons
         Band energy:-0.294089E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5615: real time      6.6061
    MIXING:  cpu time      0.2844: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time    111.0163: real time    111.9049

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.2815524E-03  (-0.3686976E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0559502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251377     -0.700894 electrons x Angstroem
 Tr[quadrupol]     -3060.918732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126082 eV
 added-field ion interaction         26.499652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43061E-01    rms(broyden)= 0.43061E-01
  rms(prec ) = 0.45633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1420
  5.6327  5.6327  1.9301  1.9301  2.5879  2.3034  2.0809  2.0809  1.0983  1.0983
  1.1684  1.1684  1.6604  1.5041  1.5041  1.4081  1.1633  1.1633  1.2618  0.6293
  0.6293  0.8097  0.8097  0.8107  0.8107  0.0247  0.0017  0.0095  0.0422  0.5983
  0.5983  0.1589  0.1589  0.7475  0.6287  0.6287  0.6378  0.6378  0.2304  0.4495
  0.4495  0.3410  0.5134  0.5134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.00217926
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.86171462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09846654
  PAW double counting   =     21635.10886329   -21685.00936110
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.88927572
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44379490 eV

  energy without entropy =     -476.44379490  energy(sigma->0) =     -476.44379490


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.9024: real time      1.9122
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time     92.7759: real time     93.5073
 BZINTS: Fermi energy:   -4.490900;  240.000000 electrons
         Band energy:-0.294089E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      6.5408: real time      6.5791
    MIXING:  cpu time      0.2623: real time      0.2639
    --------------------------------------------
      LOOP:  cpu time    101.5140: real time    102.2953

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.2896037E-03  (-0.2008345E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0559630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250324     -0.700304 electrons x Angstroem
 Tr[quadrupol]     -3060.812321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125870 eV
 added-field ion interaction         26.477363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42856E-01    rms(broyden)= 0.42856E-01
  rms(prec ) = 0.45361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1149
  4.7293  4.7293  1.8036  1.8036  2.4364  1.7677  1.7677  2.0242  2.0242  2.0087
  2.0087  1.1699  1.1699  1.3119  1.3119  1.0698  1.0698  0.3857  0.3857  0.1715
  0.1715  0.8499  0.8499  0.0005  0.0024  0.0286  0.7788  0.7788  0.1507  0.1507
  0.3195  0.4205  0.4205  0.7172  0.7172  0.6403  0.6403  0.6318  0.6318  0.5455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.98010226
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.84179343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09891769
  PAW double counting   =     21635.12520011   -21685.02569408
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.88728532
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44350529 eV

  energy without entropy =     -476.44350529  energy(sigma->0) =     -476.44350529


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.9057: real time      1.9160
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time    104.4266: real time    105.2808
 BZINTS: Fermi energy:   -4.488115;  240.000000 electrons
         Band energy:-0.294092E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5755: real time      6.6157
    MIXING:  cpu time      0.2552: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    113.1920: real time    114.0985

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1647722E-03  (-0.4220344E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0559349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249980     -0.700112 electrons x Angstroem
 Tr[quadrupol]     -3060.741211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125800 eV
 added-field ion interaction         26.470071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42946E-01    rms(broyden)= 0.42946E-01
  rms(prec ) = 0.45412E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1341
  5.0131  5.0131  2.4552  1.6596  1.6596  1.9717  1.9717  2.1556  2.1556  1.8927
  1.8927  1.2498  1.2498  0.4960  1.4254  1.2683  1.1483  1.1483  0.1312  0.3132
  0.3132  0.0030  0.0030  0.0485  0.0485  0.8669  0.8669  0.8138  0.8138  0.7418
  0.7418  0.1723  0.6961  0.6349  0.6349  0.5227  0.5227  0.3822  0.3822  0.5576
  0.4613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97288015
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.80006596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09943071
  PAW double counting   =     21635.28543268   -21685.18606398
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.92233113
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44367007 eV

  energy without entropy =     -476.44367007  energy(sigma->0) =     -476.44367007


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.9005: real time      1.9134
    SETDIJ:  cpu time      0.0169: real time      0.0171
     EDDAV:  cpu time    109.6697: real time    110.5479
 BZINTS: Fermi energy:   -4.488244;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5462: real time      6.5843
    MIXING:  cpu time      0.2661: real time      0.2674
    --------------------------------------------
      LOOP:  cpu time    118.4068: real time    119.3375

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.4851734E-03  (-0.2735575E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0566902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247904     -0.698949 electrons x Angstroem
 Tr[quadrupol]     -3060.531006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125383 eV
 added-field ion interaction         26.426116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42247E-01    rms(broyden)= 0.42247E-01
  rms(prec ) = 0.43906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1587
  5.4603  5.4603  2.3982  2.2757  2.2757  1.5934  1.5934  2.1464  2.1464  1.8209
  1.8209  1.6801  0.5269  1.2015  1.2015  1.1973  1.1973  0.1203  0.3055  0.3055
  1.0842  0.0133  0.0013  0.0354  0.0354  0.8356  0.8356  0.8767  0.8767  0.8022
  0.8022  0.7052  0.7052  0.1770  0.6424  0.6424  0.6039  0.3468  0.4626  0.4626
  0.4964  0.4964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92934223
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.77733751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10041944
  PAW double counting   =     21635.42340188   -21685.32417237
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90188602
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44318489 eV

  energy without entropy =     -476.44318489  energy(sigma->0) =     -476.44318489


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.9030: real time      1.9121
    SETDIJ:  cpu time      0.0289: real time      0.0290
     EDDAV:  cpu time    104.5230: real time    105.3329
 BZINTS: Fermi energy:   -4.490151;  240.000000 electrons
         Band energy:-0.294087E+04;  BLOECHL correction:   -0.001002
       DOS:  cpu time      0.0164: real time      0.0165
    CHARGE:  cpu time      6.6319: real time      6.6748
    MIXING:  cpu time      0.2744: real time      0.2762
    --------------------------------------------
      LOOP:  cpu time    113.3776: real time    114.2415

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.1094211E-02  (-0.1278449E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247584     -0.698770 electrons x Angstroem
 Tr[quadrupol]     -3060.675850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125319 eV
 added-field ion interaction         26.419346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55899E-01    rms(broyden)= 0.55899E-01
  rms(prec ) = 0.57031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1669
  5.3715  5.3715  2.6600  2.6600  1.6999  1.6999  2.3768  1.9168  1.9168  2.1337
  1.9083  1.9083  0.5771  0.5771  0.8851  0.8851  0.1569  0.1569  0.9620  0.9620
  1.1060  1.1060  1.0877  0.0023  0.0023  0.0251  0.9345  0.9345  0.8327  0.8327
  0.1507  0.7049  0.7049  0.2627  0.3790  0.3790  0.5658  0.5658  0.6317  0.6317
  0.4383  0.5375  0.5744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92263684
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.79914118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10006353
  PAW double counting   =     21635.40175256   -21685.30265635
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87398197
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44427910 eV

  energy without entropy =     -476.44427910  energy(sigma->0) =     -476.44427910


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.9105: real time      1.9212
    SETDIJ:  cpu time      0.0263: real time      0.0264
     EDDAV:  cpu time    111.3066: real time    112.1873
 BZINTS: Fermi energy:   -4.493391;  240.000000 electrons
         Band energy:-0.294084E+04;  BLOECHL correction:   -0.000929
       DOS:  cpu time      0.0155: real time      0.0156
    CHARGE:  cpu time      6.6132: real time      6.6528
    MIXING:  cpu time      0.2826: real time      0.2843
    --------------------------------------------
      LOOP:  cpu time    120.1547: real time    121.0876

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1281990E-03  (-0.6116253E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247701     -0.698835 electrons x Angstroem
 Tr[quadrupol]     -3060.796884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125342 eV
 added-field ion interaction         26.421824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55841E-01    rms(broyden)= 0.55841E-01
  rms(prec ) = 0.56973E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1738
  5.7970  5.7970  2.6076  2.6076  2.4112  2.4112  1.7290  1.7290  1.9455  1.9455
  1.9931  1.9931  0.4631  0.4631  0.9077  0.9077  1.0574  1.0574  1.1442  1.1442
  0.2686  0.9717  0.9717  0.8291  0.8291  0.1734  0.1734  0.0004  0.0224  0.0224
  0.1015  0.7927  0.6749  0.6749  0.3211  0.3211  0.5717  0.5717  0.6235  0.6235
  0.4234  0.4234  0.6172  0.5319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92509117
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.83698784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09965093
  PAW double counting   =     21635.32160989   -21685.22248699
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.83833192
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44440730 eV

  energy without entropy =     -476.44440730  energy(sigma->0) =     -476.44440730


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.9091: real time      1.9188
    SETDIJ:  cpu time      0.0260: real time      0.0261
     EDDAV:  cpu time     86.5159: real time     87.1701
 BZINTS: Fermi energy:   -4.493808;  240.000000 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.001031
       DOS:  cpu time      0.0157: real time      0.0157
    CHARGE:  cpu time      6.6175: real time      6.6603
    MIXING:  cpu time      0.2617: real time      0.2631
    --------------------------------------------
      LOOP:  cpu time     95.3460: real time     96.0543

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.4755565E-04  (-0.4583207E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246575     -0.698204 electrons x Angstroem
 Tr[quadrupol]     -3060.746163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125116 eV
 added-field ion interaction         26.397960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55477E-01    rms(broyden)= 0.55477E-01
  rms(prec ) = 0.56649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1423
  6.1283  2.7431  2.7431  2.9978  2.2992  2.0485  2.0485  1.1398  1.1398  1.7255
  1.7255  1.2595  1.2595  1.3520  1.0560  1.0560  0.5913  0.5913  1.1232  0.9043
  0.9043  0.0008  0.0008  0.0102  0.9978  0.8626  0.8626  0.1278  0.2057  0.2057
  0.6934  0.6934  0.3525  0.3525  0.4175  0.6269  0.6269  0.6323  0.6323  0.5546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90145324
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.83632584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09996332
  PAW double counting   =     21635.40173399   -21685.30273397
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.81559307
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44445486 eV

  energy without entropy =     -476.44445486  energy(sigma->0) =     -476.44445486


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.8971: real time      1.9096
    SETDIJ:  cpu time      0.0540: real time      0.0542
     EDDAV:  cpu time     99.0397: real time     99.8125
 BZINTS: Fermi energy:   -4.497137;  240.000000 electrons
         Band energy:-0.294070E+04;  BLOECHL correction:   -0.001753
       DOS:  cpu time      0.0160: real time      0.0161
    CHARGE:  cpu time      6.6100: real time      6.6506
    MIXING:  cpu time      0.2566: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    107.8732: real time    108.7008

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.6174465E-03  (-0.2301222E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0644970 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243371     -0.696410 electrons x Angstroem
 Tr[quadrupol]     -3060.612411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124473 eV
 added-field ion interaction         26.330121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14246E-01    rms(broyden)= 0.14241E-01
  rms(prec ) = 0.18181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1772
  6.4176  3.2978  3.2978  2.8663  1.7637  1.7637  2.2778  2.0126  2.0126  1.6273
  1.6273  1.2007  1.2007  0.9815  0.9815  0.6321  0.6321  1.1847  1.1847  1.0905
  0.9421  0.9421  0.0004  0.0029  0.0220  0.0893  0.9139  0.2219  0.2219  0.6057
  0.6057  0.6791  0.6791  0.3225  0.6606  0.6606  0.3988  0.5078  0.5078  0.6433
  0.5850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83425665
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.88709839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10054565
  PAW double counting   =     21635.42622984   -21685.32719382
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.69885968
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44507230 eV

  energy without entropy =     -476.44507230  energy(sigma->0) =     -476.44507230


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.9019: real time      1.9111
    SETDIJ:  cpu time      0.0208: real time      0.0208
     EDDAV:  cpu time    114.8257: real time    115.7328
 BZINTS: Fermi energy:   -4.497591;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:   -0.001316
       DOS:  cpu time      0.0158: real time      0.0159
    CHARGE:  cpu time      6.6330: real time      6.6748
    MIXING:  cpu time      0.2638: real time      0.2656
    --------------------------------------------
      LOOP:  cpu time    123.6610: real time    124.6210

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.1692781E-03  (-0.1370902E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246429     -0.698123 electrons x Angstroem
 Tr[quadrupol]     -3060.817279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125087 eV
 added-field ion interaction         26.394882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54846E-01    rms(broyden)= 0.54845E-01
  rms(prec ) = 0.56117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1415
  6.3685  3.2176  3.2176  2.9412  2.2962  1.5926  1.5926  1.9578  1.9578  1.6794
  1.6794  0.5478  1.2290  1.2290  0.9891  0.9891  1.1801  1.1801  0.5578  0.5578
  1.0814  0.9119  0.9119  0.0005  0.0156  0.0940  0.0940  0.0631  0.9423  0.3278
  0.3278  0.2462  0.6892  0.6892  0.3751  0.4779  0.4779  0.6471  0.6471  0.6764
  0.6764  0.6095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89840495
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.89022175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09902954
  PAW double counting   =     21635.16770507   -21685.06841139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.75845691
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44490303 eV

  energy without entropy =     -476.44490303  energy(sigma->0) =     -476.44490303


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.8989: real time      1.9102
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time    106.1836: real time    106.9942
 BZINTS: Fermi energy:   -4.497789;  240.000000 electrons
         Band energy:-0.294074E+04;  BLOECHL correction:   -0.001369
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.6082: real time      6.6521
    MIXING:  cpu time      0.2766: real time      0.2784
    --------------------------------------------
      LOOP:  cpu time    115.0028: real time    115.8706

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.4170537E-04  (-0.8267894E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244582     -0.697088 electrons x Angstroem
 Tr[quadrupol]     -3060.707847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124716 eV
 added-field ion interaction         26.355763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54680E-01    rms(broyden)= 0.54680E-01
  rms(prec ) = 0.55968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1585
  6.3382  3.1419  3.1419  3.0761  1.6040  1.6040  2.2611  2.0872  2.0872  1.6859
  1.6859  1.3126  1.3126  1.0530  1.0530  0.7173  0.7173  0.5657  0.5657  1.1947
  1.1947  0.9692  0.9692  0.0031  0.0012  0.0087  0.0855  0.9201  0.9201  0.2412
  0.2412  0.3519  0.3519  0.6511  0.6511  0.7561  0.7561  0.4607  0.5944  0.5944
  0.6182  0.6182  0.6522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.85965575
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87322633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09973025
  PAW double counting   =     21635.33487592   -21685.23573379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.73721060
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44486132 eV

  energy without entropy =     -476.44486132  energy(sigma->0) =     -476.44486132


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.8974: real time      1.9085
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time    101.9831: real time    102.7858
 BZINTS: Fermi energy:   -4.498509;  240.000000 electrons
         Band energy:-0.294074E+04;  BLOECHL correction:   -0.001259
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time      6.6315: real time      6.6754
    MIXING:  cpu time      0.2859: real time      0.2881
    --------------------------------------------
      LOOP:  cpu time    110.8309: real time    111.6909

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.3253863E-04  (-0.1470562E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244699     -0.697154 electrons x Angstroem
 Tr[quadrupol]     -3060.748628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124739 eV
 added-field ion interaction         26.358238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54969E-01    rms(broyden)= 0.54969E-01
  rms(prec ) = 0.56218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1470
  5.9637  3.2646  3.2646  3.1588  1.6045  1.6045  2.2057  2.0951  2.0951  1.6915
  1.6915  0.8465  0.8465  1.2796  1.2796  1.0558  1.0558  1.3098  1.2299  0.6751
  0.6751  0.9944  0.9944  0.0003  0.0030  0.0526  0.0526  0.0605  0.8817  0.8817
  0.6216  0.6216  0.7262  0.7262  0.6363  0.6363  0.3289  0.3289  0.3634  0.3634
  0.5931  0.5931  0.6519  0.4625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.86210728
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87615304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09967785
  PAW double counting   =     21635.33900924   -21685.23989617
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.73662140
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44482878 eV

  energy without entropy =     -476.44482878  energy(sigma->0) =     -476.44482878


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.8955: real time      1.9062
    SETDIJ:  cpu time      0.0219: real time      0.0219
     EDDAV:  cpu time     86.0097: real time     86.6958
 BZINTS: Fermi energy:   -4.500085;  240.000000 electrons
         Band energy:-0.294071E+04;  BLOECHL correction:   -0.001316
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6133: real time      6.6516
    MIXING:  cpu time      0.2616: real time      0.2636
    --------------------------------------------
      LOOP:  cpu time     94.8182: real time     95.5554

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1088629E-03  (-0.6554511E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243557     -0.696514 electrons x Angstroem
 Tr[quadrupol]     -3060.732013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124511 eV
 added-field ion interaction         26.334052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54875E-01    rms(broyden)= 0.54875E-01
  rms(prec ) = 0.56138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1589
  4.4796  4.4796  2.9356  2.9356  2.2478  2.2478  2.0570  2.0570  1.7948  1.2904
  1.2904  1.1282  1.1282  1.1348  1.1348  0.9088  0.9088  0.7320  0.7320  0.9787
  0.9787  0.8728  0.8728  0.7738  0.7738  0.0305  0.0305  0.0056  0.0003  0.6027
  0.6027  0.7578  0.6894  0.3414  0.3414  0.6140  0.4870  0.4870  0.2053  0.2842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83815027
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87950649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09986171
  PAW double counting   =     21635.39801507   -21685.29901393
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.70949175
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44493765 eV

  energy without entropy =     -476.44493765  energy(sigma->0) =     -476.44493765


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.9018: real time      1.9109
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time     92.7817: real time     93.4973
 BZINTS: Fermi energy:   -4.499068;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:   -0.000977
       DOS:  cpu time      0.0157: real time      0.0158
    CHARGE:  cpu time      6.6187: real time      6.6639
    MIXING:  cpu time      0.2578: real time      0.2594
    --------------------------------------------
      LOOP:  cpu time    101.5982: real time    102.3697

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.1966880E-03  (-0.6102768E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246611     -0.698225 electrons x Angstroem
 Tr[quadrupol]     -3060.914414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125123 eV
 added-field ion interaction         26.398725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55691E-01    rms(broyden)= 0.55691E-01
  rms(prec ) = 0.56849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1860
  5.1249  3.9535  3.9535  2.3912  2.3912  2.4703  2.0686  2.0686  1.6954  1.6954
  1.7599  1.1366  1.1366  0.9246  0.9246  1.1431  1.1431  0.7180  0.7180  0.9618
  0.9618  0.8487  0.8487  0.0003  0.0086  0.0086  0.0671  0.6484  0.6484  0.1736
  0.3414  0.3414  0.8309  0.7935  0.7213  0.6248  0.6248  0.3832  0.3832  0.5401
  0.4492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90221082
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.89016568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09906892
  PAW double counting   =     21635.30006797   -21685.20102409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76194637
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44474096 eV

  energy without entropy =     -476.44474096  energy(sigma->0) =     -476.44474096


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.8944: real time      1.9052
    SETDIJ:  cpu time      0.0242: real time      0.0242
     EDDAV:  cpu time     90.7269: real time     91.4397
 BZINTS: Fermi energy:   -4.498726;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:   -0.001185
       DOS:  cpu time      0.0158: real time      0.0159
    CHARGE:  cpu time      6.5950: real time      6.6434
    MIXING:  cpu time      0.2647: real time      0.2668
    --------------------------------------------
      LOOP:  cpu time     99.5210: real time    100.2952

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.1833908E-03  (-0.2139689E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247602     -0.698780 electrons x Angstroem
 Tr[quadrupol]     -3060.950893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125322 eV
 added-field ion interaction         26.419724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55277E-01    rms(broyden)= 0.55277E-01
  rms(prec ) = 0.56499E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1942
  5.4355  3.8216  3.8216  2.4215  2.4215  2.4783  2.0814  2.0814  1.7623  1.6852
  1.6852  1.2167  1.2167  1.2923  1.2923  1.1803  1.1803  0.8542  0.8542  0.5437
  0.5437  0.7817  0.7817  0.8903  0.8903  0.0560  0.0003  0.0090  0.0090  0.1744
  0.3534  0.3534  0.2890  0.6283  0.6283  0.5141  0.5141  0.8486  0.7908  0.7052
  0.4403  0.6273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92301097
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.90816711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09885837
  PAW double counting   =     21635.22078594   -21685.12164087
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76481911
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44492435 eV

  energy without entropy =     -476.44492435  energy(sigma->0) =     -476.44492435


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.8959: real time      1.9060
    SETDIJ:  cpu time      0.0217: real time      0.0218
     EDDAV:  cpu time     95.1674: real time     95.9415
 BZINTS: Fermi energy:   -4.498669;  240.000000 electrons
         Band energy:-0.294077E+04;  BLOECHL correction:   -0.001180
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time      6.6141: real time      6.6627
    MIXING:  cpu time      0.2745: real time      0.2763
    --------------------------------------------
      LOOP:  cpu time    103.9899: real time    104.8245

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.7512303E-05  (-0.1812710E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247618     -0.698789 electrons x Angstroem
 Tr[quadrupol]     -3060.951142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125325 eV
 added-field ion interaction         26.420059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55286E-01    rms(broyden)= 0.55286E-01
  rms(prec ) = 0.56507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1691
  5.4247  3.8348  3.8348  2.4052  2.4052  2.4729  2.0486  2.0486  1.8797  1.6848
  1.6848  1.1250  1.1250  1.2841  1.2841  1.1892  1.1892  0.8654  0.8654  0.1545
  0.5613  0.5613  0.7897  0.7897  0.8660  0.8660  0.0072  0.0002  0.0058  0.8497
  0.1079  0.7904  0.7082  0.6282  0.6282  0.1924  0.3610  0.3610  0.4967  0.4967
  0.3278  0.4412  0.6305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92334248
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.90744589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09886436
  PAW double counting   =     21635.21714023   -21685.11798567
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76587980
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44491684 eV

  energy without entropy =     -476.44491684  energy(sigma->0) =     -476.44491684


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.8949: real time      1.9075
    SETDIJ:  cpu time      0.0242: real time      0.0242
     EDDAV:  cpu time     83.5298: real time     84.2414
 BZINTS: Fermi energy:   -4.498612;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:   -0.001260
       DOS:  cpu time      0.0164: real time      0.0165
    CHARGE:  cpu time      6.5895: real time      6.6486
    MIXING:  cpu time      0.2818: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time     92.3364: real time     93.1218

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3880444E-04  (-0.1659288E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247275     -0.698596 electrons x Angstroem
 Tr[quadrupol]     -3060.924366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125256 eV
 added-field ion interaction         26.412787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55069E-01    rms(broyden)= 0.55069E-01
  rms(prec ) = 0.56318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1642
  5.5584  3.6538  3.6538  2.4705  2.4705  2.3404  2.0546  2.0546  1.8720  1.7237
  1.7237  1.2752  1.2752  0.6461  0.6461  1.2383  1.2383  1.1868  1.1868  0.8209
  0.8209  0.8813  0.8813  0.9374  0.6557  0.6557  0.0037  0.0006  0.0018  0.7394
  0.7394  0.7075  0.6317  0.6317  0.5158  0.5158  0.1331  0.3543  0.3543  0.2182
  0.4691  0.4691  0.3470  0.4710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91613948
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.90507002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09895419
  PAW double counting   =     21635.23186881   -21685.13269820
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76119736
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44495564 eV

  energy without entropy =     -476.44495564  energy(sigma->0) =     -476.44495564


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.8973: real time      1.9083
    SETDIJ:  cpu time      0.0216: real time      0.0216
     EDDAV:  cpu time     90.3464: real time     91.0630
 BZINTS: Fermi energy:   -4.497024;  240.000000 electrons
         Band energy:-0.294077E+04;  BLOECHL correction:   -0.001295
       DOS:  cpu time      0.0158: real time      0.0158
    CHARGE:  cpu time      6.6160: real time      6.6638
    MIXING:  cpu time      0.2613: real time      0.2637
    --------------------------------------------
      LOOP:  cpu time     99.1583: real time     99.9362

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.8902651E-04  (-0.5998682E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247169     -0.698537 electrons x Angstroem
 Tr[quadrupol]     -3060.857071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125235 eV
 added-field ion interaction         26.410541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54948E-01    rms(broyden)= 0.54948E-01
  rms(prec ) = 0.56212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2060
  4.5660  4.5660  2.7367  1.8992  1.8992  2.3213  2.3213  2.0833  2.0833  2.0076
  1.5669  1.5669  1.3533  1.3533  1.1344  1.1344  1.1486  1.1486  1.0367  1.0367
  0.8896  0.8896  0.8473  0.8473  0.0104  0.0104  0.0001  0.7748  0.6034  0.6034
  0.1413  0.3977  0.3977  0.2496  0.2496  0.6630  0.3298  0.4225  0.4225  0.5271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91391503
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.89170785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09918263
  PAW double counting   =     21635.22672286   -21685.12760159
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.77242517
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44486661 eV

  energy without entropy =     -476.44486661  energy(sigma->0) =     -476.44486661


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.8968: real time      1.9093
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time     92.1648: real time     92.9511
 BZINTS: Fermi energy:   -4.497759;  240.000000 electrons
         Band energy:-0.294078E+04;  BLOECHL correction:   -0.000709
       DOS:  cpu time      0.0154: real time      0.0155
    CHARGE:  cpu time      6.5949: real time      6.6366
    MIXING:  cpu time      0.2577: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    100.9496: real time    101.7915

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.3674425E-03  (-0.2344642E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247619     -0.698789 electrons x Angstroem
 Tr[quadrupol]     -3060.940946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125325 eV
 added-field ion interaction         26.420075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56328E-01    rms(broyden)= 0.56328E-01
  rms(prec ) = 0.57403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1863
  4.5299  4.5299  2.8290  1.9123  1.9123  2.2859  2.2859  2.0823  1.9978  1.9978
  1.5461  1.5461  1.0109  1.0109  1.2503  1.2503  1.1663  1.1663  1.3025  1.1255
  0.8826  0.8826  0.9484  0.9484  0.0103  0.0015  0.0003  0.1114  0.1114  0.8052
  0.6659  0.6659  0.4384  0.4384  0.6547  0.2129  0.3373  0.3373  0.4683  0.4683
  0.5088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92335881
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.89103147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09885132
  PAW double counting   =     21635.26529820   -21685.16639696
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.78162653
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44449917 eV

  energy without entropy =     -476.44449917  energy(sigma->0) =     -476.44449917


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.8945: real time      1.9037
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time     88.9576: real time     89.7164
 BZINTS: Fermi energy:   -4.494260;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:   -0.000771
       DOS:  cpu time      0.0157: real time      0.0157
    CHARGE:  cpu time      6.6123: real time      6.6660
    MIXING:  cpu time      0.2654: real time      0.2676
    --------------------------------------------
      LOOP:  cpu time     97.7703: real time     98.5944

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.1710630E-03  (-0.1559613E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248021     -0.699015 electrons x Angstroem
 Tr[quadrupol]     -3060.834305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125406 eV
 added-field ion interaction         26.428593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56224E-01    rms(broyden)= 0.56224E-01
  rms(prec ) = 0.57314E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2016
  4.6743  4.6743  2.7737  2.1504  2.1504  2.3384  2.3384  2.1051  1.8292  1.8292
  1.6247  1.5357  1.5357  1.3015  1.3015  1.0643  1.0643  1.1353  1.1353  0.8588
  0.8588  1.0864  1.0864  1.0376  0.0557  0.7449  0.7449  0.0157  0.0033  0.0001
  0.7903  0.2044  0.2871  0.2871  0.2428  0.5632  0.5632  0.6607  0.4320  0.4320
  0.4147  0.5343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93179568
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.86778054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09899733
  PAW double counting   =     21635.27630984   -21685.17737701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.81332086
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44432811 eV

  energy without entropy =     -476.44432811  energy(sigma->0) =     -476.44432811


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.8939: real time      1.9059
    SETDIJ:  cpu time      0.0209: real time      0.0210
     EDDAV:  cpu time     90.2349: real time     90.9715
 BZINTS: Fermi energy:   -4.494828;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:   -0.000818
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.5991: real time      6.6474
    MIXING:  cpu time      0.2749: real time      0.2771
    --------------------------------------------
      LOOP:  cpu time     99.0395: real time     99.8389

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.7096313E-04  (-0.7182073E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247952     -0.698976 electrons x Angstroem
 Tr[quadrupol]     -3060.848181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125392 eV
 added-field ion interaction         26.427134 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56110E-01    rms(broyden)= 0.56110E-01
  rms(prec ) = 0.57215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1976
  4.5242  4.5242  2.2003  2.2003  2.5971  2.5174  2.5174  2.2181  2.2181  1.9226
  1.9226  1.5015  1.5015  0.8904  0.8904  1.2164  1.2164  1.1563  1.1563  1.0579
  1.0579  0.8401  0.8401  0.1256  1.0266  0.8241  0.8241  0.0137  0.0046  0.0001
  0.6453  0.6453  0.1445  0.2347  0.3051  0.3051  0.4924  0.4924  0.3293  0.7390
  0.4567  0.5996  0.5996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93035099
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87461811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09900566
  PAW double counting   =     21635.28074805   -21685.18180269
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80513043
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44439907 eV

  energy without entropy =     -476.44439907  energy(sigma->0) =     -476.44439907


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.8960: real time      1.9067
    SETDIJ:  cpu time      0.0210: real time      0.0211
     EDDAV:  cpu time     85.5788: real time     86.2822
 BZINTS: Fermi energy:   -4.494484;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.000898
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.6356: real time      6.6769
    MIXING:  cpu time      0.2842: real time      0.2864
    --------------------------------------------
      LOOP:  cpu time     94.4317: real time     95.1895

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3895379E-04  (-0.2161386E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247947     -0.698973 electrons x Angstroem
 Tr[quadrupol]     -3060.835558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125391 eV
 added-field ion interaction         26.427031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55946E-01    rms(broyden)= 0.55946E-01
  rms(prec ) = 0.57074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1907
  4.2652  4.2652  2.2973  2.2973  2.7166  2.7166  2.3816  2.3816  2.2885  1.9231
  1.9231  1.5071  1.5071  1.2825  1.2825  0.8210  0.8210  1.1073  1.1073  1.0836
  1.0836  0.8650  0.8650  0.1805  1.0015  0.8450  0.8450  0.7101  0.7101  0.0057
  0.0002  0.0053  0.1993  0.2478  0.2478  0.7176  0.3260  0.4100  0.4100  0.5082
  0.5082  0.6300  0.6300  0.4631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93024902
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87484513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09911065
  PAW double counting   =     21635.30957314   -21685.21062821
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80494497
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44443802 eV

  energy without entropy =     -476.44443802  energy(sigma->0) =     -476.44443802


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.8999: real time      1.9098
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time     94.0244: real time     94.7561
 BZINTS: Fermi energy:   -4.494573;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.000902
       DOS:  cpu time      0.0157: real time      0.0157
    CHARGE:  cpu time      6.6172: real time      6.6575
    MIXING:  cpu time      0.2626: real time      0.2641
    --------------------------------------------
      LOOP:  cpu time    102.8449: real time    103.6284

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.1645122E-04  (-0.1049168E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248056     -0.699034 electrons x Angstroem
 Tr[quadrupol]     -3060.848458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125413 eV
 added-field ion interaction         26.429330 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55950E-01    rms(broyden)= 0.55950E-01
  rms(prec ) = 0.57079E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1628
  3.8588  2.2036  2.2036  2.6681  2.3102  2.3102  2.3555  2.3555  1.9498  1.9498
  2.1034  2.1034  0.3446  1.0527  1.0527  1.1992  1.1992  1.0235  1.0235  1.0409
  1.0409  0.8262  0.8262  0.6310  0.6310  0.8352  0.8352  0.0061  0.0061  0.0001
  0.5914  0.5914  0.2286  0.2286  0.2731  0.6324  0.6324  0.4820  0.4820  0.4226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93252583
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87746026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09912599
  PAW double counting   =     21635.32200514   -21685.22306028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80463835
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44445448 eV

  energy without entropy =     -476.44445448  energy(sigma->0) =     -476.44445448


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.8919: real time      1.9015
    SETDIJ:  cpu time      0.0234: real time      0.0234
     EDDAV:  cpu time     90.2922: real time     91.0054
 BZINTS: Fermi energy:   -4.494322;  240.000000 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.000891
       DOS:  cpu time      0.0155: real time      0.0156
    CHARGE:  cpu time      6.6132: real time      6.6624
    MIXING:  cpu time      0.2555: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time     99.0918: real time     99.8656

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.2928609E-04  (-0.2005779E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248402     -0.699228 electrons x Angstroem
 Tr[quadrupol]     -3060.849887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125483 eV
 added-field ion interaction         26.436650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55993E-01    rms(broyden)= 0.55993E-01
  rms(prec ) = 0.57119E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1577
  3.7765  2.7956  1.9622  1.9622  2.5338  2.5338  2.3477  2.3477  2.1192  2.1192
  1.8578  1.8578  0.4153  1.1686  1.1686  1.1143  1.1143  1.1181  1.1181  1.2576
  0.7001  0.7001  0.7519  0.7519  0.0058  0.0058  0.0001  0.2070  0.2070  0.6063
  0.6063  0.8764  0.8764  0.7315  0.7315  0.2784  0.7452  0.4394  0.4916  0.4916
  0.5740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93977634
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87092105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09871229
  PAW double counting   =     21635.28056643   -21685.18143421
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.81817245
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44442519 eV

  energy without entropy =     -476.44442519  energy(sigma->0) =     -476.44442519


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.8938: real time      1.9056
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time     95.1585: real time     95.9634
 BZINTS: Fermi energy:   -4.494279;  240.000000 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.000885
       DOS:  cpu time      0.0149: real time      0.0150
    CHARGE:  cpu time      6.6202: real time      6.6615
    MIXING:  cpu time      0.2655: real time      0.2668
    --------------------------------------------
      LOOP:  cpu time    103.9749: real time    104.8344

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.9826887E-05  (-0.5615542E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248353     -0.699200 electrons x Angstroem
 Tr[quadrupol]     -3060.844104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125473 eV
 added-field ion interaction         26.435622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56003E-01    rms(broyden)= 0.56003E-01
  rms(prec ) = 0.57127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1452
  3.6685  3.6685  2.0004  2.0004  2.4968  2.4968  2.3986  2.1646  2.1646  1.9278
  1.9278  1.7271  1.0818  1.0818  0.2958  0.2958  1.1916  1.1916  1.1003  1.1003
  1.0189  1.0189  0.7304  0.7304  0.8104  0.8104  0.0062  0.0062  0.0001  0.1872
  0.1872  0.9161  0.8498  0.6892  0.6892  0.2841  0.7248  0.4593  0.4593  0.4628
  0.5513  0.5263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93875841
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87046739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09871267
  PAW double counting   =     21635.27666315   -21685.17753843
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.81759124
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44441536 eV

  energy without entropy =     -476.44441536  energy(sigma->0) =     -476.44441536


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.8973: real time      1.9069
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time     83.6011: real time     84.2412
 BZINTS: Fermi energy:   -4.492917;  240.000000 electrons
         Band energy:-0.294084E+04;  BLOECHL correction:   -0.000838
       DOS:  cpu time      0.0154: real time      0.0155
    CHARGE:  cpu time      6.6292: real time      6.6717
    MIXING:  cpu time      0.2764: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     92.4395: real time     93.1344

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8674166E-04  (-0.4646706E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0627464 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248957     -0.699538 electrons x Angstroem
 Tr[quadrupol]     -3060.839146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125594 eV
 added-field ion interaction         26.448403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56221E-01    rms(broyden)= 0.56221E-01
  rms(prec ) = 0.57322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1443
  3.8479  3.2423  2.1103  2.1103  2.5421  2.5421  2.3606  2.0099  2.0099  1.9839
  1.8822  1.8822  1.2353  1.2353  0.5725  0.5725  1.1239  1.1239  1.0083  1.0083
  1.1171  1.1171  0.7789  0.7789  1.0432  0.8213  0.8213  0.6604  0.6604  0.0076
  0.0076  0.0001  0.1455  0.1455  0.2390  0.6772  0.6772  0.4219  0.4219  0.6278
  0.6278  0.5404  0.4629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95141788
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.85637417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09854394
  PAW double counting   =     21635.24947875   -21685.15032383
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.84411866
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44432862 eV

  energy without entropy =     -476.44432862  energy(sigma->0) =     -476.44432862


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.8939: real time      1.9048
    SETDIJ:  cpu time      0.0221: real time      0.0221
     EDDAV:  cpu time    101.2193: real time    101.9878
 BZINTS: Fermi energy:   -4.490437;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:   -0.001967
       DOS:  cpu time      0.0149: real time      0.0150
    CHARGE:  cpu time      6.5984: real time      6.6379
    MIXING:  cpu time      0.2859: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time    110.0344: real time    110.8550

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1126882E-02  (-0.3623066E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250571     -0.700443 electrons x Angstroem
 Tr[quadrupol]     -3060.869130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125919 eV
 added-field ion interaction         26.482596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56535E-01    rms(broyden)= 0.56535E-01
  rms(prec ) = 0.57780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1604
  4.2012  3.3172  2.5185  2.5185  2.5596  2.5596  2.4247  2.0365  2.0365  2.1454
  1.6141  1.6141  1.0461  1.0461  1.1990  1.1990  1.2071  1.2071  1.1536  1.1536
  0.7914  0.7914  1.0275  0.9344  0.9344  0.5113  0.5113  0.7579  0.7579  0.0212
  0.0212  0.0007  0.0040  0.1196  0.5587  0.5587  0.2544  0.6418  0.6418  0.4511
  0.4511  0.4625  0.4625  0.6323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.98528539
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.83073379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09818635
  PAW double counting   =     21635.18351782   -21685.08433066
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90442808
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44545550 eV

  energy without entropy =     -476.44545550  energy(sigma->0) =     -476.44545550


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.8964: real time      1.9065
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time    107.5327: real time    108.4020
 BZINTS: Fermi energy:   -4.494232;  240.000000 electrons
         Band energy:-0.294078E+04;  BLOECHL correction:   -0.001410
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.6229: real time      6.6629
    MIXING:  cpu time      0.2625: real time      0.2638
    --------------------------------------------
      LOOP:  cpu time    116.3441: real time    117.2650

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.6997157E-03  (-0.8911384E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247132     -0.698516 electrons x Angstroem
 Tr[quadrupol]     -3060.723703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125228 eV
 added-field ion interaction         26.409757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54622E-01    rms(broyden)= 0.54622E-01
  rms(prec ) = 0.55928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1557
  3.8686  1.3387  1.3387  2.2703  2.2703  2.7904  2.5354  2.5354  2.1906  2.1352
  2.1352  1.6382  1.6382  1.6303  1.6303  1.1885  1.1885  0.7416  0.7416  0.7856
  0.7856  0.8872  0.8872  0.9168  0.9168  0.0019  0.0019  0.0218  0.0648  0.2553
  0.2553  0.1936  0.5596  0.5596  0.7404  0.7404  0.4112  0.4112  0.4422  0.5824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91313858
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87921075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09905038
  PAW double counting   =     21635.28222125   -21685.18305791
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.78394480
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44475579 eV

  energy without entropy =     -476.44475579  energy(sigma->0) =     -476.44475579


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.8884: real time      1.8986
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time     93.2247: real time     93.9341
 BZINTS: Fermi energy:   -4.491646;  240.000000 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.001687
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.5970: real time      6.6350
    MIXING:  cpu time      0.2563: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    102.0033: real time    102.7625

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.1424821E-03  (-0.7020392E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248502     -0.699284 electrons x Angstroem
 Tr[quadrupol]     -3060.715704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125503 eV
 added-field ion interaction         26.438781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54262E-01    rms(broyden)= 0.54262E-01
  rms(prec ) = 0.55651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1825
  3.8296  2.6515  2.6515  1.6599  1.6599  2.8224  2.5389  2.5389  2.2250  2.2250
  1.6992  1.6992  1.8194  1.6847  1.5105  1.1118  1.1118  0.8124  0.8124  0.9244
  0.9244  0.9257  0.9257  0.9789  0.9789  0.7277  0.7277  0.0003  0.0036  0.0615
  0.0615  0.6691  0.6691  0.1232  0.1658  0.3543  0.3543  0.5077  0.5077  0.3989
  0.4296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.94188739
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.86916904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09895742
  PAW double counting   =     21635.27774362   -21685.17849216
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.82287297
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44489827 eV

  energy without entropy =     -476.44489827  energy(sigma->0) =     -476.44489827


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.8853: real time      1.8970
    SETDIJ:  cpu time      0.0270: real time      0.0271
     EDDAV:  cpu time     94.8747: real time     95.6306
 BZINTS: Fermi energy:   -4.491641;  240.000000 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.001711
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6062: real time      6.6706
    MIXING:  cpu time      0.2665: real time      0.2680
    --------------------------------------------
      LOOP:  cpu time    103.6761: real time    104.5098

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.2224588E-04  (-0.2868107E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248532     -0.699301 electrons x Angstroem
 Tr[quadrupol]     -3060.716709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125509 eV
 added-field ion interaction         26.439410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54216E-01    rms(broyden)= 0.54216E-01
  rms(prec ) = 0.55612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1647
  3.8543  2.6840  2.6840  1.7413  1.7413  2.8170  2.5478  2.5478  2.2700  2.2117
  1.7241  1.7241  1.7992  1.6964  1.4979  1.1012  1.1012  0.7915  0.7915  0.9713
  0.9713  0.9078  0.9078  0.9634  0.9634  0.7306  0.7306  0.0005  0.0037  0.0208
  0.0208  0.1352  0.1352  0.6836  0.6836  0.2043  0.3652  0.3652  0.4915  0.4915
  0.4586  0.3872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.94250990
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87057972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09897421
  PAW double counting   =     21635.28407719   -21685.18483626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.82211330
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44492052 eV

  energy without entropy =     -476.44492052  energy(sigma->0) =     -476.44492052


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.8859: real time      1.8956
    SETDIJ:  cpu time      0.0265: real time      0.0265
     EDDAV:  cpu time     87.7518: real time     88.4378
 BZINTS: Fermi energy:   -4.491767;  240.000000 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.001734
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6058: real time      6.6450
    MIXING:  cpu time      0.2748: real time      0.2767
    --------------------------------------------
      LOOP:  cpu time     96.5608: real time     97.2978

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.1649021E-04  (-0.9720980E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248425     -0.699241 electrons x Angstroem
 Tr[quadrupol]     -3060.712364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125487 eV
 added-field ion interaction         26.437144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54111E-01    rms(broyden)= 0.54111E-01
  rms(prec ) = 0.55519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1644
  3.7483  1.8483  1.8483  2.6543  2.6543  2.8159  2.5703  2.5703  2.2788  2.2075
  1.9375  1.7406  1.7406  1.5381  1.5381  1.1243  1.1243  0.7847  0.7847  1.0433
  0.9703  0.9703  0.8958  0.8958  0.4861  0.4861  0.7503  0.7503  0.8865  0.0012
  0.0036  0.0313  0.0313  0.6851  0.6851  0.1465  0.3477  0.3477  0.2598  0.5200
  0.5200  0.4235  0.4235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.94026528
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87336010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09901938
  PAW double counting   =     21635.28545093   -21685.18622530
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.81713467
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44493701 eV

  energy without entropy =     -476.44493701  energy(sigma->0) =     -476.44493701


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.8906: real time      1.9018
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time     84.8636: real time     85.5223
 BZINTS: Fermi energy:   -4.492016;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:   -0.001791
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.6152: real time      6.6574
    MIXING:  cpu time      0.2844: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     93.6885: real time     94.4023

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4810984E-04  (-0.9853686E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248294     -0.699168 electrons x Angstroem
 Tr[quadrupol]     -3060.707995

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125461 eV
 added-field ion interaction         26.434381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53901E-01    rms(broyden)= 0.53901E-01
  rms(prec ) = 0.55337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1941
  3.9421  2.7945  2.7945  2.0242  2.0242  2.6889  2.6889  2.6564  2.3979  2.1845
  1.7468  1.7468  1.9503  1.2559  1.2559  1.5041  1.4250  1.4250  0.8504  0.8504
  0.7646  0.7646  0.9440  0.9440  0.8600  0.8600  0.7747  0.7747  0.0017  0.0032
  0.0276  0.0276  0.0945  0.7802  0.6976  0.6976  0.3473  0.3473  0.5267  0.5267
  0.2627  0.4042  0.4042  0.4990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93752932
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87901676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09904313
  PAW double counting   =     21635.28655054   -21685.18734672
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80879209
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44498512 eV

  energy without entropy =     -476.44498512  energy(sigma->0) =     -476.44498512


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.8893: real time      1.8990
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time     91.0939: real time     91.8486
 BZINTS: Fermi energy:   -4.492279;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.001831
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.5963: real time      6.6356
    MIXING:  cpu time      0.2637: real time      0.2651
    --------------------------------------------
      LOOP:  cpu time     99.8813: real time    100.6865

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.4092823E-04  (-0.8579901E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248224     -0.699128 electrons x Angstroem
 Tr[quadrupol]     -3060.710180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125447 eV
 added-field ion interaction         26.432881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53756E-01    rms(broyden)= 0.53756E-01
  rms(prec ) = 0.55212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1567
  2.3160  2.3160  3.1758  2.7253  2.7253  2.4402  2.4402  2.3420  2.3420  2.1314
  1.9845  1.5688  1.5688  1.1042  1.1042  0.7688  0.7688  1.0579  1.0579  1.1133
  1.1133  0.7334  0.7334  0.8086  0.8086  0.8191  0.0151  0.0151  0.0538  0.0021
  0.0103  0.7290  0.3610  0.3610  0.5415  0.5415  0.3304  0.3304  0.4555  0.4555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93604261
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.88384881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09906092
  PAW double counting   =     21635.29016888   -21685.19097990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80251721
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44502604 eV

  energy without entropy =     -476.44502604  energy(sigma->0) =     -476.44502604


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      2.0574: real time      2.0672
    SETDIJ:  cpu time      0.0555: real time      0.0557
     EDDAV:  cpu time    104.1743: real time    105.0330
 BZINTS: Fermi energy:   -4.488200;  240.000000 electrons
         Band energy:-0.294088E+04;  BLOECHL correction:   -0.002180
       DOS:  cpu time      0.0160: real time      0.0161
    CHARGE:  cpu time      6.6235: real time      6.6670
    MIXING:  cpu time      0.2575: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    113.1843: real time    114.0979

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1640321E-03  (-0.4586231E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0577349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249222     -0.699687 electrons x Angstroem
 Tr[quadrupol]     -3060.595205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125648 eV
 added-field ion interaction         26.454032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39564E-01    rms(broyden)= 0.39564E-01
  rms(prec ) = 0.40612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1587
  2.3477  2.3477  3.2100  2.7663  2.7663  2.3916  2.3916  2.4272  2.4272  2.1507
  1.9675  1.5782  1.5782  1.1268  1.1268  1.1471  1.0246  1.0246  1.0513  1.0513
  0.6798  0.6798  0.7346  0.7346  0.8318  0.8318  0.2844  0.2844  0.0696  0.0171
  0.0039  0.0017  0.7609  0.5850  0.5850  0.2428  0.6052  0.3947  0.3947  0.4419
  0.4419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95699290
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.83246116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09913550
  PAW double counting   =     21635.23618649   -21685.13689939
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87519188
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44519008 eV

  energy without entropy =     -476.44519008  energy(sigma->0) =     -476.44519008


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.8901: real time      1.9073
    SETDIJ:  cpu time      0.0160: real time      0.0160
     EDDAV:  cpu time    103.1683: real time    103.9774
 BZINTS: Fermi energy:   -4.494323;  240.000000 electrons
         Band energy:-0.294079E+04;  BLOECHL correction:   -0.001637
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.6074: real time      6.6463
    MIXING:  cpu time      0.2681: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time    111.9657: real time    112.8324

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.2358255E-03  (-0.2248711E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247449     -0.698694 electrons x Angstroem
 Tr[quadrupol]     -3060.740173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125291 eV
 added-field ion interaction         26.416471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54015E-01    rms(broyden)= 0.54015E-01
  rms(prec ) = 0.55408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1476
  2.4088  2.4088  3.2248  2.6119  2.6119  2.4426  2.4426  2.4214  2.4214  2.1535
  1.9885  1.5381  1.5381  1.1318  1.1318  1.2448  1.2448  1.1355  1.0206  1.0206
  0.8018  0.8018  0.1060  0.4684  0.4684  0.3260  0.3260  0.0168  0.0039  0.0019
  0.8028  0.8028  0.8086  0.5850  0.5850  0.2384  0.6067  0.4565  0.4565  0.4724
  0.4724  0.4496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91978837
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87749931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09901343
  PAW double counting   =     21635.31295664   -21685.21374935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79251151
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44495425 eV

  energy without entropy =     -476.44495425  energy(sigma->0) =     -476.44495425


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.8888: real time      1.8981
    SETDIJ:  cpu time      0.0213: real time      0.0214
     EDDAV:  cpu time     86.8770: real time     87.6013
 BZINTS: Fermi energy:   -4.489703;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:   -0.002017
       DOS:  cpu time      0.0156: real time      0.0156
    CHARGE:  cpu time      6.6195: real time      6.6630
    MIXING:  cpu time      0.2752: real time      0.2769
    --------------------------------------------
      LOOP:  cpu time     95.6975: real time     96.4764

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.1015152E-03  (-0.1317113E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630576 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248343     -0.699195 electrons x Angstroem
 Tr[quadrupol]     -3060.619065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125471 eV
 added-field ion interaction         26.435401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53779E-01    rms(broyden)= 0.53779E-01
  rms(prec ) = 0.55253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1570
  2.3937  2.3937  3.3855  2.5421  2.5421  2.4994  2.4994  2.3261  2.3261  1.9695
  1.8412  1.7962  1.7962  1.5602  1.1542  1.1542  0.9921  0.9921  1.1472  1.1472
  0.9819  0.9819  0.8541  0.8541  0.6151  0.6151  0.1118  0.7942  0.7942  0.8130
  0.0038  0.0017  0.0296  0.1295  0.1295  0.5637  0.5637  0.6079  0.3879  0.3879
  0.3146  0.3146  0.4441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93853884
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.83303828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09898804
  PAW double counting   =     21635.23309565   -21685.13376896
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.85591852
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44505577 eV

  energy without entropy =     -476.44505577  energy(sigma->0) =     -476.44505577


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.8889: real time      1.8997
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time     91.5163: real time     92.2309
 BZINTS: Fermi energy:   -4.488998;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:   -0.002204
       DOS:  cpu time      0.0156: real time      0.0157
    CHARGE:  cpu time      6.5923: real time      6.6305
    MIXING:  cpu time      0.2835: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time    100.3189: real time    101.0842

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.1104791E-03  (-0.6086267E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247991     -0.698997 electrons x Angstroem
 Tr[quadrupol]     -3060.560342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125400 eV
 added-field ion interaction         26.427950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53536E-01    rms(broyden)= 0.53536E-01
  rms(prec ) = 0.55052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1524
  3.4098  2.3484  2.3484  2.4292  2.4292  2.4638  2.4638  2.2952  2.2952  2.0105
  2.0105  1.9825  1.5973  1.5973  1.0511  1.0511  1.1578  1.1578  1.0599  1.0599
  1.1610  0.8127  0.8127  1.0053  0.0167  0.0086  0.0054  0.0054  0.5926  0.5926
  0.8510  0.7870  0.7870  0.7341  0.7341  0.2987  0.2987  0.5532  0.5532  0.1685
  0.3562  0.3562  0.5359  0.4585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93115899
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.82042367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09902593
  PAW double counting   =     21635.20504761   -21685.10575990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.86126267
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44516625 eV

  energy without entropy =     -476.44516625  energy(sigma->0) =     -476.44516625


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.8901: real time      1.9002
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time     95.3041: real time     96.0456
 BZINTS: Fermi energy:   -4.488854;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:   -0.002228
       DOS:  cpu time      0.0153: real time      0.0153
    CHARGE:  cpu time      6.6186: real time      6.6572
    MIXING:  cpu time      0.2640: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    104.1111: real time    104.9029

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1819526E-04  (-0.2467416E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631101 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247974     -0.698988 electrons x Angstroem
 Tr[quadrupol]     -3060.554217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125397 eV
 added-field ion interaction         26.427597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53565E-01    rms(broyden)= 0.53565E-01
  rms(prec ) = 0.55080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1351
  2.6756  2.6756  1.9727  1.9727  2.6952  2.5028  2.5028  2.3452  2.3452  1.9962
  1.8687  1.6802  1.3405  1.3405  1.3913  1.3913  0.9594  0.9594  0.1323  0.1323
  0.8625  0.8625  0.6736  0.6736  0.9465  0.9465  0.0049  0.0003  0.0014  0.7235
  0.7235  0.5090  0.5090  0.2551  0.2915  0.2915  0.4608  0.4608  0.6632  0.6632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93080899
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.81696076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09902563
  PAW double counting   =     21635.19931179   -21685.10002281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.86439475
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44518444 eV

  energy without entropy =     -476.44518444  energy(sigma->0) =     -476.44518444


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.8849: real time      1.8947
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time    105.4812: real time    106.3344
 BZINTS: Fermi energy:   -4.492069;  240.000000 electrons
         Band energy:-0.294077E+04;  BLOECHL correction:   -0.002338
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.5907: real time      6.6283
    MIXING:  cpu time      0.2570: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    114.2528: real time    115.1550

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.3195172E-03  (-0.2614140E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0646549 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247474     -0.698708 electrons x Angstroem
 Tr[quadrupol]     -3060.573054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125296 eV
 added-field ion interaction         26.417010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16192E-01    rms(broyden)= 0.16188E-01
  rms(prec ) = 0.20514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1154
  2.2000  2.2000  2.5013  2.5013  2.7010  2.4762  2.4762  2.1561  2.1561  2.0175
  2.0175  1.8601  1.4120  1.4120  0.2306  0.9436  0.9436  1.3017  1.3017  0.7214
  0.7214  0.9380  0.9380  0.0313  0.0001  0.0011  0.0205  1.0101  0.7859  0.7859
  0.0878  0.5419  0.5419  0.6919  0.6919  0.7001  0.2805  0.2805  0.2832  0.4355
  0.4355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92032310
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.90444804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09951592
  PAW double counting   =     21635.33480637   -21685.23552705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76722172
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44550396 eV

  energy without entropy =     -476.44550396  energy(sigma->0) =     -476.44550396


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.9091: real time      1.9187
    SETDIJ:  cpu time      0.0291: real time      0.0292
     EDDAV:  cpu time    127.8437: real time    128.8597
 BZINTS: Fermi energy:   -4.479856;  240.000000 electrons
         Band energy:-0.294113E+04;  BLOECHL correction:   -0.001340
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.6109: real time      6.6494
    MIXING:  cpu time      0.2661: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time    136.6748: real time    137.7410

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.2156421E-02  (-0.7301333E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0509919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252084     -0.701290 electrons x Angstroem
 Tr[quadrupol]     -3060.461375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126224 eV
 added-field ion interaction         26.514632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63900E-01    rms(broyden)= 0.63898E-01
  rms(prec ) = 0.69994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0870
  2.1539  2.1539  2.5163  2.5163  2.8438  2.6053  2.6053  2.0362  2.0362  2.0460
  2.0460  1.7458  1.3589  1.3589  0.8632  0.8632  1.3622  0.2405  0.7587  0.7587
  1.1273  1.0421  0.9379  0.9379  0.8153  0.8153  0.5565  0.5565  0.7468  0.6734
  0.6734  0.0001  0.0232  0.0164  0.0241  0.0265  0.4297  0.4297  0.1454  0.2771
  0.2771  0.2511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01701690
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.63521461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09830767
  PAW double counting   =     21635.05180886   -21684.95219213
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.13443453
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44766038 eV

  energy without entropy =     -476.44766038  energy(sigma->0) =     -476.44766038


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.8821: real time      1.8912
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time    130.1961: real time    131.2199
 BZINTS: Fermi energy:   -4.495324;  240.000000 electrons
         Band energy:-0.294075E+04;  BLOECHL correction:   -0.002642
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.5898: real time      6.6335
    MIXING:  cpu time      0.2738: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time    138.9821: real time    140.0607

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1684342E-02  (-0.3597485E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0647847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246222     -0.698007 electrons x Angstroem
 Tr[quadrupol]     -3060.593974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125045 eV
 added-field ion interaction         26.390501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17171E-01    rms(broyden)= 0.17167E-01
  rms(prec ) = 0.21687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0986
  2.4049  2.4049  3.0931  2.3457  2.3457  2.5577  2.5577  2.1537  2.1537  2.1315
  1.9518  1.9518  1.3066  1.3066  1.4409  0.3311  0.8770  0.8770  1.1288  0.7689
  0.7689  0.8283  0.8283  0.9418  0.9418  0.8144  0.8144  0.7496  0.6935  0.6935
  0.5260  0.5260  0.0125  0.0041  0.0001  0.0258  0.0258  0.2177  0.2177  0.2406
  0.4797  0.3991  0.3991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89406542
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.89332193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09940790
  PAW double counting   =     21635.42916431   -21685.32939118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.75294802
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44597604 eV

  energy without entropy =     -476.44597604  energy(sigma->0) =     -476.44597604


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.9105: real time      1.9200
    SETDIJ:  cpu time      0.0298: real time      0.0299
     EDDAV:  cpu time    128.2566: real time    129.2527
 BZINTS: Fermi energy:   -4.473513;  240.000000 electrons
         Band energy:-0.294130E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5720: real time      6.6127
    MIXING:  cpu time      0.2821: real time      0.2839
    --------------------------------------------
      LOOP:  cpu time    137.0583: real time    138.1066

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.3204451E-02  (-0.1621426E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0506651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255110     -0.702985 electrons x Angstroem
 Tr[quadrupol]     -3060.484030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126835 eV
 added-field ion interaction         26.578709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66854E-01    rms(broyden)= 0.66852E-01
  rms(prec ) = 0.73252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1306
  4.6474  2.5813  2.5813  2.5109  2.5109  2.5428  2.5428  2.3889  2.3889  2.0468
  1.6945  1.6945  0.3303  1.1971  1.1971  1.1135  1.1135  0.7393  0.7393  1.0963
  1.0963  1.0822  1.0822  1.0787  0.7678  0.7678  0.7317  0.7317  0.4169  0.4169
  0.0407  0.0111  0.0001  0.0016  0.1974  0.1974  0.1989  0.3102  0.3102  0.4367
  0.4367  0.5506  0.5506  0.6761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.08048300
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.53517316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09743591
  PAW double counting   =     21634.96611447   -21684.86639692
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.29869126
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44918049 eV

  energy without entropy =     -476.44918049  energy(sigma->0) =     -476.44918049


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.8775: real time      1.8884
    SETDIJ:  cpu time      0.0247: real time      0.0247
     EDDAV:  cpu time    118.5641: real time    119.5560
 BZINTS: Fermi energy:   -4.483765;  240.000000 electrons
         Band energy:-0.294103E+04;  BLOECHL correction:   -0.003009
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.5781: real time      6.6248
    MIXING:  cpu time      0.2630: real time      0.2653
    --------------------------------------------
      LOOP:  cpu time    127.3236: real time    128.3755

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1258462E-02  (-0.3644837E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0531182 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252904     -0.701749 electrons x Angstroem
 Tr[quadrupol]     -3060.459651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126389 eV
 added-field ion interaction         26.531998 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28943E-01    rms(broyden)= 0.28941E-01
  rms(prec ) = 0.37964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1462
  5.0652  2.8867  2.8867  2.8068  2.3587  2.2076  2.2076  1.7798  1.7798  1.9862
  1.7770  1.4807  1.4807  1.1331  1.1331  1.1519  1.1519  0.3616  0.8096  0.8096
  0.4581  0.4581  0.9390  0.9390  0.7922  0.7922  0.5514  0.5514  0.6450  0.6450
  0.5209  0.4078  0.1993  0.1993  0.1737  0.0328  0.0191  0.0040  0.0003  0.2643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03421759
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.75814421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09820035
  PAW double counting   =     21635.19069244   -21685.09092318
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.02901248
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44792202 eV

  energy without entropy =     -476.44792202  energy(sigma->0) =     -476.44792202


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.8970: real time      1.9088
    SETDIJ:  cpu time      0.0161: real time      0.0162
     EDDAV:  cpu time    131.6166: real time    132.6578
 BZINTS: Fermi energy:   -4.498010;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:   -0.001808
       DOS:  cpu time      0.0149: real time      0.0149
    CHARGE:  cpu time      6.6315: real time      6.6733
    MIXING:  cpu time      0.2552: real time      0.2565
    --------------------------------------------
      LOOP:  cpu time    140.4314: real time    141.5277

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.2555770E-02  (-0.1687512E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0632466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249033     -0.699581 electrons x Angstroem
 Tr[quadrupol]     -3060.941624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125610 eV
 added-field ion interaction         26.450025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53916E-01    rms(broyden)= 0.53915E-01
  rms(prec ) = 0.55359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1319
  5.1025  2.7480  2.7480  2.8023  2.3151  2.3151  2.0209  1.9357  1.9357  1.6961
  1.6961  1.1492  1.1492  1.4290  1.4290  1.4105  1.1665  1.1665  1.0524  0.7481
  0.7481  0.9048  0.7083  0.7083  0.3652  0.3652  0.7482  0.6701  0.6701  0.5271
  0.5271  0.0745  0.0745  0.2288  0.2288  0.3853  0.2436  0.1968  0.0067  0.0001
  0.0104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95302390
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.80555031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09765026
  PAW double counting   =     21635.35566095   -21685.25591163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.89728687
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44536625 eV

  energy without entropy =     -476.44536625  energy(sigma->0) =     -476.44536625


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.9129: real time      1.9231
    SETDIJ:  cpu time      0.0209: real time      0.0209
     EDDAV:  cpu time    127.3885: real time    128.4114
 BZINTS: Fermi energy:   -4.480852;  240.000000 electrons
         Band energy:-0.294124E+04;  BLOECHL correction:   -0.000641
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.5813: real time      6.6215
    MIXING:  cpu time      0.2661: real time      0.2675
    --------------------------------------------
      LOOP:  cpu time    136.1860: real time    137.2610

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.2032860E-02  (-0.8327596E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0508078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253526     -0.702098 electrons x Angstroem
 Tr[quadrupol]     -3060.613569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126515 eV
 added-field ion interaction         26.545163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66335E-01    rms(broyden)= 0.66335E-01
  rms(prec ) = 0.72724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1360
  5.0930  2.8489  2.8489  2.8457  2.4369  2.4369  0.8548  1.9840  1.9192  1.9192
  1.6714  1.6714  1.0600  1.0600  1.3965  1.3965  1.1513  1.1513  1.1716  1.1716
  0.7552  0.7552  0.7400  0.7400  0.7989  0.7989  0.7392  0.7392  0.3756  0.3756
  0.5048  0.5048  0.5335  0.0585  0.2397  0.2397  0.2457  0.1301  0.0085  0.0006
  0.0003  0.3389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.04725669
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.56346951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09770625
  PAW double counting   =     21635.02942981   -21684.93011871
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.23525112
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44739911 eV

  energy without entropy =     -476.44739911  energy(sigma->0) =     -476.44739911


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.8794: real time      1.9094
    SETDIJ:  cpu time      0.0208: real time      0.0208
     EDDAV:  cpu time    118.4714: real time    119.4428
 BZINTS: Fermi energy:   -4.489005;  240.000000 electrons
         Band energy:-0.294110E+04;  BLOECHL correction:   -0.000203
       DOS:  cpu time      0.0146: real time      0.0147
    CHARGE:  cpu time      6.6025: real time      6.6403
    MIXING:  cpu time      0.2734: real time      0.2752
    --------------------------------------------
      LOOP:  cpu time    127.2621: real time    128.3031

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.3192506E-02  (-0.1431132E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0559921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251971     -0.701227 electrons x Angstroem
 Tr[quadrupol]     -3060.744854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126201 eV
 added-field ion interaction         26.512242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42913E-01    rms(broyden)= 0.42913E-01
  rms(prec ) = 0.45378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1237
  4.8525  2.9081  2.9081  2.9160  2.3006  2.3006  2.1266  2.0996  2.0996  1.7864
  1.7864  1.6895  1.3918  1.3918  0.7974  0.7974  1.1249  1.1249  0.9144  0.9144
  1.0950  0.8132  0.8132  0.8924  0.7501  0.7501  0.6762  0.5902  0.5902  0.4434
  0.4434  0.4298  0.4298  0.1374  0.1374  0.3446  0.2377  0.2377  0.2084  0.0321
  0.0321  0.0013  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01465001
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.66281176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09792287
  PAW double counting   =     21635.16235987   -21685.06297602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.10039904
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44420661 eV

  energy without entropy =     -476.44420661  energy(sigma->0) =     -476.44420661


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.9051: real time      1.9146
    SETDIJ:  cpu time      0.0284: real time      0.0285
     EDDAV:  cpu time    119.0012: real time    119.9750
 BZINTS: Fermi energy:   -4.479220;  240.000000 electrons
         Band energy:-0.294126E+04;  BLOECHL correction:   -0.001029
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.5960: real time      6.6400
    MIXING:  cpu time      0.2955: real time      0.2975
    --------------------------------------------
      LOOP:  cpu time    127.8427: real time    128.8722

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.3192521E-02  (-0.7198592E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0509471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251745     -0.701100 electrons x Angstroem
 Tr[quadrupol]     -3060.385485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126156 eV
 added-field ion interaction         26.507447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64995E-01    rms(broyden)= 0.64995E-01
  rms(prec ) = 0.71224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1431
  5.0363  2.9008  2.9008  3.0458  2.3333  2.3333  1.8497  1.8497  2.1322  2.0582
  2.0582  1.7876  0.8998  0.8998  1.3329  1.3329  1.2101  1.2101  0.9339  0.9339
  0.2863  0.9731  0.9731  1.0248  1.0248  0.0814  0.4194  0.4194  0.6757  0.6757
  0.5616  0.5616  0.5887  0.5887  0.6361  0.5588  0.2226  0.2226  0.1104  0.0100
  0.0008  0.0003  0.3443  0.2977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.00990069
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.50119747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09831032
  PAW double counting   =     21635.05282469   -21684.95345966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.26082517
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44739913 eV

  energy without entropy =     -476.44739913  energy(sigma->0) =     -476.44739913


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.8954: real time      1.9049
    SETDIJ:  cpu time      0.0242: real time      0.0243
     EDDAV:  cpu time    109.5860: real time    110.4490
 BZINTS: Fermi energy:   -4.483078;  240.000000 electrons
         Band energy:-0.294119E+04;  BLOECHL correction:   -0.001610
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      6.5987: real time      6.6436
    MIXING:  cpu time      0.2630: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time    118.3847: real time    119.3036

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1436069E-02  (-0.4573868E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0514201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249536     -0.699863 electrons x Angstroem
 Tr[quadrupol]     -3060.323270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125711 eV
 added-field ion interaction         26.460681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60973E-01    rms(broyden)= 0.60973E-01
  rms(prec ) = 0.66815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0756
  3.9254  1.8125  2.8006  2.1306  2.1306  2.4089  2.4089  2.1027  1.9213  1.7460
  1.7460  1.5036  1.5036  1.2046  1.2046  1.2329  0.9394  0.9394  0.7912  0.7912
  0.5654  0.5654  0.9559  0.6849  0.6849  0.6394  0.6394  0.0763  0.1896  0.1896
  0.0087  0.0069  0.0020  0.0730  0.4030  0.4030  0.2148  0.3709  0.5179  0.5882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96357896
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.52905370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09886552
  PAW double counting   =     21635.14666131   -21685.04716912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.18589349
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44596306 eV

  energy without entropy =     -476.44596306  energy(sigma->0) =     -476.44596306


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.8880: real time      1.8977
    SETDIJ:  cpu time      0.0237: real time      0.0238
     EDDAV:  cpu time    124.1296: real time    125.0911
 BZINTS: Fermi energy:   -4.489064;  240.000000 electrons
         Band energy:-0.294103E+04;  BLOECHL correction:   -0.002615
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6206: real time      6.6619
    MIXING:  cpu time      0.2588: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    132.9370: real time    133.9508

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.5189440E-03  (-0.9137194E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0646207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246697     -0.698273 electrons x Angstroem
 Tr[quadrupol]     -3060.391730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125140 eV
 added-field ion interaction         26.400558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15682E-01    rms(broyden)= 0.15676E-01
  rms(prec ) = 0.20018E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0700
  3.3595  2.9392  2.1707  2.1707  2.3367  2.3367  2.1690  2.1690  1.7627  1.7627
  0.8893  0.8893  1.4968  1.4968  1.4164  1.4164  0.8827  0.8827  0.3861  0.3861
  1.0182  1.0182  0.9171  0.9171  0.9218  0.9218  0.5752  0.5752  0.6031  0.6031
  0.4212  0.4212  0.5271  0.3526  0.3526  0.1628  0.2123  0.0186  0.0054  0.0054
  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90402704
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.62854729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09924690
  PAW double counting   =     21635.25200956   -21685.15232642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.02690138
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44544412 eV

  energy without entropy =     -476.44544412  energy(sigma->0) =     -476.44544412


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.9159: real time      1.9256
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time    121.9575: real time    122.9114
 BZINTS: Fermi energy:   -4.478395;  240.000000 electrons
         Band energy:-0.294135E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.5698: real time      6.6118
    MIXING:  cpu time      0.2655: real time      0.2674
    --------------------------------------------
      LOOP:  cpu time    130.7417: real time    131.7493

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1445652E-02  (-0.8265583E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0507643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252386     -0.701459 electrons x Angstroem
 Tr[quadrupol]     -3060.433011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126285 eV
 added-field ion interaction         26.521033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66640E-01    rms(broyden)= 0.66639E-01
  rms(prec ) = 0.73046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0852
  3.6205  2.8962  2.2614  2.2614  2.3191  2.3191  1.9907  1.9907  2.1859  2.1859
  1.7337  0.9439  0.9439  1.4486  1.4486  1.2035  1.2035  0.9095  0.9095  1.0661
  1.0661  0.8333  0.8333  0.7086  0.7086  0.3619  0.3619  0.6745  0.6745  0.5955
  0.5955  0.4510  0.4510  0.3674  0.3674  0.0371  0.0060  0.0060  0.0009  0.1623
  0.2062  0.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.02335650
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.42668335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09778122
  PAW double counting   =     21634.95803887   -21684.85835045
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.34808001
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44688977 eV

  energy without entropy =     -476.44688977  energy(sigma->0) =     -476.44688977


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      2.1831: real time      2.1942
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    110.4333: real time    111.3147
 BZINTS: Fermi energy:   -4.481596;  240.000000 electrons
         Band energy:-0.294127E+04;  BLOECHL correction:   -0.001496
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      6.5876: real time      6.6281
    MIXING:  cpu time      0.2799: real time      0.2814
    --------------------------------------------
      LOOP:  cpu time    119.5097: real time    120.4444

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2320276E-04  (-0.9014443E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0511298 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251208     -0.700799 electrons x Angstroem
 Tr[quadrupol]     -3060.389020

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126048 eV
 added-field ion interaction         26.496078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63516E-01    rms(broyden)= 0.63516E-01
  rms(prec ) = 0.69543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0869
  3.6758  2.8571  2.3415  2.3415  2.2477  2.2477  2.1970  2.1970  1.7117  1.7117
  1.7945  1.6247  1.6247  0.9910  0.9910  1.1103  1.1103  1.3459  1.3459  0.7674
  0.7674  0.9978  0.9978  0.8404  0.8404  0.2983  0.2983  0.6934  0.6934  0.5221
  0.5221  0.5616  0.5616  0.4019  0.4019  0.3144  0.3144  0.2753  0.1519  0.0421
  0.0035  0.0035  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99863983
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.48249536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09806060
  PAW double counting   =     21634.95895421   -21684.85920360
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.26791611
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44691297 eV

  energy without entropy =     -476.44691297  energy(sigma->0) =     -476.44691297


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.8967: real time      1.9087
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time     95.2856: real time     96.0399
 BZINTS: Fermi energy:   -4.481517;  240.000000 electrons
         Band energy:-0.294128E+04;  BLOECHL correction:   -0.001386
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6011: real time      6.6503
    MIXING:  cpu time      0.2820: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time    104.1001: real time    104.9175

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.4607854E-04  (-0.4698951E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0510734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251241     -0.700818 electrons x Angstroem
 Tr[quadrupol]     -3060.403512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126054 eV
 added-field ion interaction         26.496781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63881E-01    rms(broyden)= 0.63881E-01
  rms(prec ) = 0.69954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0821
  3.8144  2.8565  2.4889  2.4889  2.2622  2.2622  2.2983  1.6209  1.6209  2.0560
  1.6755  1.6004  1.6004  0.8675  0.8675  1.3807  1.3807  1.2008  1.2008  1.1997
  0.8047  0.8047  0.4059  0.4059  0.7407  0.7407  0.7822  0.7822  0.7566  0.7136
  0.7136  0.3568  0.3568  0.5505  0.5505  0.3793  0.3793  0.0660  0.2504  0.1482
  0.1788  0.0022  0.0003  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99933617
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.46905886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09805560
  PAW double counting   =     21634.96994006   -21684.87017115
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.28201618
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44686689 eV

  energy without entropy =     -476.44686689  energy(sigma->0) =     -476.44686689


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.8936: real time      1.9045
    SETDIJ:  cpu time      0.0241: real time      0.0242
     EDDAV:  cpu time     95.7568: real time     96.7414
 BZINTS: Fermi energy:   -4.481682;  240.000000 electrons
         Band energy:-0.294128E+04;  BLOECHL correction:   -0.001437
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      6.5857: real time      6.6306
    MIXING:  cpu time      0.2660: real time      0.2679
    --------------------------------------------
      LOOP:  cpu time    104.5430: real time    105.5854

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) : 0.4845499E-04  (-0.7318596E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0510927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251109     -0.700744 electrons x Angstroem
 Tr[quadrupol]     -3060.397669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126028 eV
 added-field ion interaction         26.493987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63716E-01    rms(broyden)= 0.63716E-01
  rms(prec ) = 0.69770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0409
  3.1708  3.0555  2.3719  2.3719  2.2763  2.2763  2.0694  2.0694  1.6565  1.6565
  1.7763  1.7763  0.5120  0.8222  0.8222  1.2005  1.0399  1.0399  0.8049  0.8049
  0.3606  0.3606  0.7630  0.7630  0.7801  0.7346  0.7346  0.5696  0.5696  0.4640
  0.4640  0.0841  0.4155  0.4155  0.0055  0.0030  0.0003  0.1134  0.2058  0.2573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99656833
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.47199139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09809493
  PAW double counting   =     21634.97787364   -21684.87810922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.27630220
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44681844 eV

  energy without entropy =     -476.44681844  energy(sigma->0) =     -476.44681844


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.8880: real time      1.8998
    SETDIJ:  cpu time      0.0250: real time      0.0250
     EDDAV:  cpu time    117.0252: real time    117.9195
 BZINTS: Fermi energy:   -4.487139;  240.000000 electrons
         Band energy:-0.294113E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      6.5647: real time      6.6118
    MIXING:  cpu time      0.2563: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    125.7650: real time    126.7198

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.3559476E-02  (-0.1509287E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0580599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247969     -0.698985 electrons x Angstroem
 Tr[quadrupol]     -3060.346609

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125396 eV
 added-field ion interaction         26.427494 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42804E-01    rms(broyden)= 0.42804E-01
  rms(prec ) = 0.44796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0725
  3.9398  2.5207  2.5207  2.9581  2.2940  2.2940  2.1779  2.1779  1.7937  1.7937
  1.5787  1.5787  0.6759  0.9125  0.9125  1.2845  0.7607  0.7607  0.9972  0.9972
  0.9659  0.7953  0.7953  0.7074  0.7074  0.5739  0.5739  0.7447  0.3587  0.3587
  0.5269  0.5269  0.0593  0.4519  0.0049  0.0032  0.0003  0.1108  0.2104  0.2341
  0.3319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93070687
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.55074247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09877282
  PAW double counting   =     21635.13877527   -21685.03900573
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.12881319
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44325896 eV

  energy without entropy =     -476.44325896  energy(sigma->0) =     -476.44325896


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.9129: real time      1.9246
    SETDIJ:  cpu time      0.0155: real time      0.0156
     EDDAV:  cpu time    114.9691: real time    115.8564
 BZINTS: Fermi energy:   -4.485828;  240.000000 electrons
         Band energy:-0.294122E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5430: real time      6.5823
    MIXING:  cpu time      0.2681: real time      0.2721
    --------------------------------------------
      LOOP:  cpu time    123.7160: real time    124.6584

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.2393085E-02  (-0.5403643E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0509404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253054     -0.701833 electrons x Angstroem
 Tr[quadrupol]     -3060.835828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126420 eV
 added-field ion interaction         26.535165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67215E-01    rms(broyden)= 0.67215E-01
  rms(prec ) = 0.73549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0780
  3.8481  2.5986  2.5986  2.9937  2.3662  2.3662  2.2276  2.2276  0.8650  1.7573
  1.6248  1.6248  1.0500  1.0500  1.3930  1.3930  0.7405  0.7405  0.9223  0.9223
  1.0024  1.0024  0.9099  0.9099  0.7302  0.7302  0.6826  0.5897  0.5897  0.5208
  0.5208  0.0628  0.2951  0.2951  0.1558  0.1558  0.0034  0.0004  0.0020  0.2368
  0.2368  0.3330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03735433
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.57077021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09767973
  PAW double counting   =     21635.07588351   -21684.97649826
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.21634862
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44565205 eV

  energy without entropy =     -476.44565205  energy(sigma->0) =     -476.44565205


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.8988: real time      1.9089
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    110.9097: real time    111.7819
 BZINTS: Fermi energy:   -4.488527;  240.000000 electrons
         Band energy:-0.294106E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5672: real time      6.6140
    MIXING:  cpu time      0.2730: real time      0.2749
    --------------------------------------------
      LOOP:  cpu time    119.6788: real time    120.6100

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.1558023E-02  (-0.5879627E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0559775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251222     -0.700807 electrons x Angstroem
 Tr[quadrupol]     -3060.719675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126050 eV
 added-field ion interaction         26.496371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43174E-01    rms(broyden)= 0.43174E-01
  rms(prec ) = 0.45735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0715
  3.9690  3.1843  2.4268  2.4268  2.4555  2.4555  2.1301  2.1301  1.1216  1.7225
  1.7225  1.6957  0.9547  0.9547  1.3951  1.3951  0.8207  0.8207  0.9556  0.9556
  1.0025  1.0025  0.9251  0.9251  0.7593  0.7593  0.7254  0.5267  0.5267  0.5357
  0.5357  0.4353  0.4353  0.0738  0.1327  0.1327  0.0037  0.0008  0.0008  0.2454
  0.2454  0.2260  0.2260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99892983
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.69075888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09831442
  PAW double counting   =     21635.16064828   -21685.06134937
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.05692577
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44409402 eV

  energy without entropy =     -476.44409402  energy(sigma->0) =     -476.44409402


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.8969: real time      1.9061
    SETDIJ:  cpu time      0.0275: real time      0.0276
     EDDAV:  cpu time    112.8649: real time    113.7263
 BZINTS: Fermi energy:   -4.488450;  240.000000 electrons
         Band energy:-0.294097E+04;  BLOECHL correction:   -0.002502
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6015: real time      6.6434
    MIXING:  cpu time      0.2900: real time      0.2916
    --------------------------------------------
      LOOP:  cpu time    121.6967: real time    122.6110

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.1366514E-02  (-0.6767780E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630590 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247600     -0.698779 electrons x Angstroem
 Tr[quadrupol]     -3060.454721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125322 eV
 added-field ion interaction         26.419680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54035E-01    rms(broyden)= 0.54035E-01
  rms(prec ) = 0.55566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0771
  3.9119  2.7389  2.7389  3.0161  2.4338  2.4338  2.1869  2.1869  1.3934  1.3934
  1.7434  1.7434  1.7080  1.4536  0.8465  0.8465  0.9165  0.9165  1.1199  1.1199
  0.5175  0.5175  1.0924  0.9875  0.9875  0.7170  0.7053  0.7053  0.5799  0.5799
  0.5296  0.5296  0.3612  0.3612  0.4224  0.1959  0.1959  0.2272  0.2272  0.0555
  0.0381  0.0003  0.0059  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92296710
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.70173791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09947587
  PAW double counting   =     21635.17347670   -21685.07430360
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.97238618
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44546054 eV

  energy without entropy =     -476.44546054  energy(sigma->0) =     -476.44546054


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.8961: real time      1.9055
    SETDIJ:  cpu time      0.0234: real time      0.0235
     EDDAV:  cpu time    107.3562: real time    108.2197
 BZINTS: Fermi energy:   -4.490296;  240.000000 electrons
         Band energy:-0.294094E+04;  BLOECHL correction:   -0.001513
       DOS:  cpu time      0.0158: real time      0.0158
    CHARGE:  cpu time      6.6246: real time      6.6670
    MIXING:  cpu time      0.2620: real time      0.2637
    --------------------------------------------
      LOOP:  cpu time    116.1781: real time    117.0952

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.8875277E-03  (-0.1408131E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246871     -0.698370 electrons x Angstroem
 Tr[quadrupol]     -3060.471662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125175 eV
 added-field ion interaction         26.404238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54756E-01    rms(broyden)= 0.54756E-01
  rms(prec ) = 0.56055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0156
  2.6996  2.6996  2.5293  2.0244  2.0244  1.5317  1.5317  2.3415  2.1608  2.1608
  1.8359  1.5991  1.5991  1.4815  1.0807  1.0807  1.1558  0.6215  0.6215  0.8569
  0.8569  0.2096  0.7703  0.6639  0.6639  0.3553  0.3553  0.5585  0.5585  0.4653
  0.4653  0.3809  0.0871  0.1419  0.1419  0.1646  0.1317  0.0081  0.0002  0.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90767182
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.72166355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09940658
  PAW double counting   =     21635.18077125   -21685.08145369
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.93635289
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44457301 eV

  energy without entropy =     -476.44457301  energy(sigma->0) =     -476.44457301


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.8945: real time      1.9069
    SETDIJ:  cpu time      0.0214: real time      0.0214
     EDDAV:  cpu time     91.1457: real time     91.8410
 BZINTS: Fermi energy:   -4.491530;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:   -0.001528
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time      6.6119: real time      6.6519
    MIXING:  cpu time      0.2595: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time     99.9489: real time    100.6981

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.8910734E-05  (-0.1708052E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245451     -0.697575 electrons x Angstroem
 Tr[quadrupol]     -3060.410806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124890 eV
 added-field ion interaction         26.374173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54367E-01    rms(broyden)= 0.54367E-01
  rms(prec ) = 0.55695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0185
  2.7759  2.7759  2.3733  2.3394  2.0057  2.0057  1.7697  1.7697  1.3288  1.3288
  1.8288  1.8288  1.5358  1.5358  1.6021  1.6021  0.5062  1.0077  0.9408  0.9408
  0.7618  0.7618  0.7974  0.7103  0.7103  0.5829  0.5829  0.3715  0.3715  0.0628
  0.1028  0.1028  0.0049  0.0004  0.0005  0.1853  0.1853  0.4527  0.4527  0.3782
  0.3782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.87789160
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.72421946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09962884
  PAW double counting   =     21635.15849367   -21685.05922189
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90418434
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44456410 eV

  energy without entropy =     -476.44456410  energy(sigma->0) =     -476.44456410


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.8980: real time      1.9074
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time     92.6931: real time     93.4593
 BZINTS: Fermi energy:   -4.493622;  240.000000 electrons
         Band energy:-0.294087E+04;  BLOECHL correction:   -0.001571
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.6194: real time      6.6697
    MIXING:  cpu time      0.2637: real time      0.2656
    --------------------------------------------
      LOOP:  cpu time    101.5093: real time    102.3373

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.9522854E-04  (-0.2170651E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244149     -0.696846 electrons x Angstroem
 Tr[quadrupol]     -3060.394387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124629 eV
 added-field ion interaction         26.346604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54086E-01    rms(broyden)= 0.54086E-01
  rms(prec ) = 0.55443E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0512
  2.5074  2.5074  2.7784  2.7784  2.4428  2.4428  2.3684  2.2632  1.3818  1.3818
  1.8425  1.8425  1.5629  1.5629  1.1489  1.0222  1.0222  0.9318  0.9318  1.0081
  1.0081  0.6916  0.6916  0.2459  0.2459  0.7658  0.7658  0.6770  0.6770  0.1956
  0.1956  0.0098  0.0001  0.0087  0.0977  0.0977  0.1867  0.1867  0.4540  0.4540
  0.3836  0.3836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.85058374
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.73218928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09974379
  PAW double counting   =     21635.14451330   -21685.04527933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.86907902
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44465933 eV

  energy without entropy =     -476.44465933  energy(sigma->0) =     -476.44465933


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.8905: real time      1.9017
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time    113.5161: real time    114.4178
 BZINTS: Fermi energy:   -4.498491;  240.000000 electrons
         Band energy:-0.294078E+04;  BLOECHL correction:   -0.001774
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time      6.6168: real time      6.6569
    MIXING:  cpu time      0.2766: real time      0.2785
    --------------------------------------------
      LOOP:  cpu time    122.3410: real time    123.2961

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.3631088E-03  (-0.6342451E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0646366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241204     -0.695196 electrons x Angstroem
 Tr[quadrupol]     -3060.365305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124040 eV
 added-field ion interaction         26.284226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14523E-01    rms(broyden)= 0.14519E-01
  rms(prec ) = 0.18420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0644
  2.7248  2.7248  2.9925  2.9925  2.8896  2.5430  2.5430  2.2077  1.3194  1.3194
  1.6370  1.6370  1.7125  1.7125  0.9321  0.9321  1.1670  1.0385  1.0385  0.3280
  0.3280  0.9987  0.6693  0.6693  0.8769  0.8769  0.7328  0.7328  0.1685  0.1685
  0.3342  0.3342  0.0682  0.0298  0.0055  0.0055  0.0000  0.1767  0.4829  0.4829
  0.4726  0.4038  0.3615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.78879481
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.75610760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10010224
  PAW double counting   =     21635.17537525   -21685.07622976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.78400485
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44502244 eV

  energy without entropy =     -476.44502244  energy(sigma->0) =     -476.44502244


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.9062: real time      1.9187
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time    115.2804: real time    116.1835
 BZINTS: Fermi energy:   -4.489925;  240.000000 electrons
         Band energy:-0.294099E+04;  BLOECHL correction:   -0.001242
       DOS:  cpu time      0.0161: real time      0.0162
    CHARGE:  cpu time      6.6345: real time      6.6764
    MIXING:  cpu time      0.2837: real time      0.2857
    --------------------------------------------
      LOOP:  cpu time    124.1407: real time    125.1004

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.7372133E-03  (-0.1803438E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628930 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244935     -0.697286 electrons x Angstroem
 Tr[quadrupol]     -3060.360042

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124787 eV
 added-field ion interaction         26.363249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55434E-01    rms(broyden)= 0.55433E-01
  rms(prec ) = 0.56630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0696
  2.5334  2.5334  2.5879  2.5879  2.7326  2.7326  2.6842  2.6842  1.4325  1.4325
  1.8926  1.6923  1.6923  1.5430  0.9729  0.9729  1.2650  1.2650  1.0583  1.0583
  0.3203  0.3203  0.8293  0.8293  0.9510  0.6797  0.6797  0.7024  0.7024  0.5720
  0.5720  0.1500  0.1500  0.3058  0.3058  0.0230  0.0143  0.0038  0.0002  0.3894
  0.3894  0.3906  0.1838  0.2460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.86707152
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.62414596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09931648
  PAW double counting   =     21635.12548909   -21685.02601664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.99304718
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44428522 eV

  energy without entropy =     -476.44428522  energy(sigma->0) =     -476.44428522


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.8871: real time      1.8962
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time    117.6598: real time    118.6524
 BZINTS: Fermi energy:   -4.498405;  240.000000 electrons
         Band energy:-0.294083E+04;  BLOECHL correction:   -0.001480
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.6213: real time      6.6612
    MIXING:  cpu time      0.2649: real time      0.2664
    --------------------------------------------
      LOOP:  cpu time    126.4706: real time    127.5138

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.4733557E-03  (-0.9832277E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240304     -0.694692 electrons x Angstroem
 Tr[quadrupol]     -3060.331513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123860 eV
 added-field ion interaction         26.265168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54383E-01    rms(broyden)= 0.54383E-01
  rms(prec ) = 0.55694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0887
  3.8110  3.2671  2.6502  2.6502  2.3716  2.3716  2.1557  2.1557  1.7248  1.7248
  1.5175  1.5175  1.5641  1.4017  1.4017  0.8940  0.8940  0.5650  0.5650  0.7782
  0.7782  0.9452  0.8711  0.6511  0.6511  0.5418  0.5418  0.4130  0.4130  0.5487
  0.0704  0.0704  0.3927  0.2331  0.2331  0.1032  0.1032  0.0059  0.0008  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.76991681
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.68985399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10011306
  PAW double counting   =     21635.18564314   -21685.08646208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.83116298
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44475858 eV

  energy without entropy =     -476.44475858  energy(sigma->0) =     -476.44475858


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.8871: real time      1.8963
    SETDIJ:  cpu time      0.0234: real time      0.0234
     EDDAV:  cpu time    111.9658: real time    112.8362
 BZINTS: Fermi energy:   -4.500766;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.001477
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.6326: real time      6.6741
    MIXING:  cpu time      0.2557: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    120.7808: real time    121.7034

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1151573E-03  (-0.5412629E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239359     -0.694163 electrons x Angstroem
 Tr[quadrupol]     -3060.362463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123672 eV
 added-field ion interaction         26.245167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54465E-01    rms(broyden)= 0.54465E-01
  rms(prec ) = 0.55769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0907
  3.8240  3.2457  2.8430  2.8430  2.3715  2.3715  1.9779  1.9779  1.7564  1.7564
  1.6765  1.6765  1.5937  1.3983  1.3983  1.0224  1.0224  0.8843  0.8843  0.9661
  0.5023  0.5023  0.4544  0.4544  0.5852  0.5852  0.6352  0.6352  0.6249  0.6249
  0.1108  0.1108  0.4382  0.2023  0.2023  0.2369  0.2369  0.0747  0.0098  0.0012
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.75010485
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.70296419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10018638
  PAW double counting   =     21635.22957256   -21685.13036942
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79845139
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44487374 eV

  energy without entropy =     -476.44487374  energy(sigma->0) =     -476.44487374


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.8862: real time      1.8954
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time     94.4442: real time     95.1825
 BZINTS: Fermi energy:   -4.500857;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.001509
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.5974: real time      6.6382
    MIXING:  cpu time      0.2706: real time      0.2720
    --------------------------------------------
      LOOP:  cpu time    103.2406: real time    104.0305

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.2881309E-04  (-0.8271230E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239352     -0.694159 electrons x Angstroem
 Tr[quadrupol]     -3060.363817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123670 eV
 added-field ion interaction         26.245005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54394E-01    rms(broyden)= 0.54394E-01
  rms(prec ) = 0.55708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0705
  3.2218  3.2218  3.3395  3.2281  2.0037  2.0037  2.4266  2.4266  1.6059  1.6059
  1.7206  1.7206  1.6301  1.3472  1.3472  1.0196  1.0196  0.8708  0.8708  0.8785
  0.5787  0.5787  0.4587  0.4587  0.6019  0.6019  0.7216  0.6152  0.6152  0.4681
  0.4681  0.1247  0.1247  0.2274  0.2274  0.2238  0.2238  0.0740  0.0262  0.0262
  0.0066  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.74994422
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.70529016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10020500
  PAW double counting   =     21635.22927828   -21685.13007436
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79601299
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44490255 eV

  energy without entropy =     -476.44490255  energy(sigma->0) =     -476.44490255


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.8893: real time      1.8987
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time     89.7277: real time     90.4547
 BZINTS: Fermi energy:   -4.500649;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.001510
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      6.6362: real time      6.6806
    MIXING:  cpu time      0.2726: real time      0.2741
    --------------------------------------------
      LOOP:  cpu time     98.5651: real time     99.3474

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.8520976E-05  (-0.1200920E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631195 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239468     -0.694224 electrons x Angstroem
 Tr[quadrupol]     -3060.364208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123693 eV
 added-field ion interaction         26.247479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54383E-01    rms(broyden)= 0.54383E-01
  rms(prec ) = 0.55699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0608
  3.3196  3.3196  3.3583  3.1132  2.0366  2.0366  2.4384  2.4384  1.6240  1.6240
  1.6987  1.6987  1.6412  1.3363  1.3363  0.9855  0.9855  0.8872  0.8872  0.4414
  0.4414  0.9063  0.2158  0.2158  0.7889  0.5447  0.5447  0.6349  0.6349  0.5757
  0.5757  0.3063  0.3063  0.4422  0.4422  0.2945  0.2945  0.0595  0.0877  0.0745
  0.0146  0.0051  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.75239440
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.70532570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10019527
  PAW double counting   =     21635.22878050   -21685.12959621
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79838976
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44489403 eV

  energy without entropy =     -476.44489403  energy(sigma->0) =     -476.44489403


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.8846: real time      1.8956
    SETDIJ:  cpu time      0.0232: real time      0.0232
     EDDAV:  cpu time     94.8454: real time     95.6499
 BZINTS: Fermi energy:   -4.500661;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.001522
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6114: real time      6.6573
    MIXING:  cpu time      0.2865: real time      0.2883
    --------------------------------------------
      LOOP:  cpu time    103.6670: real time    104.5304

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.9359341E-05  (-0.3818994E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631246 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239448     -0.694213 electrons x Angstroem
 Tr[quadrupol]     -3060.362965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123689 eV
 added-field ion interaction         26.247045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54353E-01    rms(broyden)= 0.54353E-01
  rms(prec ) = 0.55673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0756
  3.4883  3.4883  3.0868  2.8312  2.8312  2.2453  2.2453  2.2393  1.6229  1.6229
  1.7606  1.6541  1.6541  0.7838  0.7838  1.2217  1.2217  0.9849  0.9849  0.9355
  0.9355  0.9053  0.9053  0.5407  0.5407  0.4959  0.4959  0.6271  0.6271  0.5643
  0.5643  0.4477  0.4477  0.4482  0.4482  0.1103  0.1103  0.1588  0.0728  0.0728
  0.0775  0.0336  0.0080  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.75196526
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.70595060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10020555
  PAW double counting   =     21635.22880557   -21685.12963609
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79734054
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44490339 eV

  energy without entropy =     -476.44490339  energy(sigma->0) =     -476.44490339


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.8819: real time      1.8909
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time     83.9798: real time     84.6456
 BZINTS: Fermi energy:   -4.500736;  240.000000 electrons
         Band energy:-0.294078E+04;  BLOECHL correction:   -0.001649
       DOS:  cpu time      0.0132: real time      0.0133
    CHARGE:  cpu time      6.6321: real time      6.6745
    MIXING:  cpu time      0.2617: real time      0.2631
    --------------------------------------------
      LOOP:  cpu time     92.7881: real time     93.5069

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.8373810E-04  (-0.1415107E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238981     -0.693951 electrons x Angstroem
 Tr[quadrupol]     -3060.332022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123596 eV
 added-field ion interaction         26.237151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54040E-01    rms(broyden)= 0.54040E-01
  rms(prec ) = 0.55404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0620
  4.2707  3.5756  2.7828  2.7828  1.9567  1.9567  1.5745  1.5745  1.8079  1.4791
  1.4791  1.5509  1.5509  1.2337  1.2087  1.2087  0.6922  0.6922  0.9549  0.7901
  0.7901  0.7716  0.7716  0.7514  0.7409  0.4990  0.4990  0.4773  0.4773  0.4652
  0.2359  0.2359  0.1129  0.1129  0.0835  0.0835  0.1672  0.0744  0.0002  0.0081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.74216437
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.71252239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10044611
  PAW double counting   =     21635.29051394   -21685.19153656
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.78110006
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44498713 eV

  energy without entropy =     -476.44498713  energy(sigma->0) =     -476.44498713


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.8948: real time      1.9060
    SETDIJ:  cpu time      0.0305: real time      0.0306
     EDDAV:  cpu time    129.7338: real time    130.7693
 BZINTS: Fermi energy:   -4.486644;  240.000000 electrons
         Band energy:-0.294105E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      6.5602: real time      6.6035
    MIXING:  cpu time      0.2603: real time      0.2617
    --------------------------------------------
      LOOP:  cpu time    138.4856: real time    139.5772

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1820647E-02  (-0.3471189E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0579687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246462     -0.698141 electrons x Angstroem
 Tr[quadrupol]     -3060.361024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125093 eV
 added-field ion interaction         26.395585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43458E-01    rms(broyden)= 0.43458E-01
  rms(prec ) = 0.45403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0515
  3.8231  3.8231  2.7735  2.7735  2.0552  2.0552  1.4501  1.4501  1.8135  1.6103
  1.6103  1.4059  1.4059  0.8446  0.8446  1.2109  1.2109  1.2257  0.8853  0.8853
  0.9537  0.6786  0.6786  0.5728  0.5728  0.7468  0.6677  0.5787  0.5787  0.4924
  0.2577  0.2577  0.3289  0.1355  0.1355  0.0834  0.0834  0.1198  0.0295  0.0013
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89910096
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.60011865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09975860
  PAW double counting   =     21635.41047484   -21685.31166262
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.04776707
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44316648 eV

  energy without entropy =     -476.44316648  energy(sigma->0) =     -476.44316648


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.9027: real time      1.9141
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time    113.6344: real time    114.5360
 BZINTS: Fermi energy:   -4.489217;  240.000000 electrons
         Band energy:-0.294098E+04;  BLOECHL correction:   -0.000368
       DOS:  cpu time      0.0158: real time      0.0158
    CHARGE:  cpu time      6.6187: real time      6.6646
    MIXING:  cpu time      0.2638: real time      0.2677
    --------------------------------------------
      LOOP:  cpu time    122.4530: real time    123.4159

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.4462213E-03  (-0.1462582E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0625875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246819     -0.698341 electrons x Angstroem
 Tr[quadrupol]     -3060.500146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125165 eV
 added-field ion interaction         26.403139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57153E-01    rms(broyden)= 0.57153E-01
  rms(prec ) = 0.58102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0698
  4.5146  3.9311  2.8201  2.3536  2.3536  2.2654  1.4520  1.4520  1.7083  1.7083
  1.5474  1.2973  1.2973  1.3646  1.3646  0.8160  0.8160  0.9115  0.9115  1.0441
  1.0017  0.7970  0.7970  0.6667  0.6667  0.1728  0.1728  0.2743  0.2743  0.7364
  0.5984  0.5984  0.5600  0.5600  0.3649  0.4331  0.1418  0.0778  0.0778  0.0276
  0.0011  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90658355
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.67477895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09937171
  PAW double counting   =     21635.38673931   -21685.28811606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.98045973
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44361270 eV

  energy without entropy =     -476.44361270  energy(sigma->0) =     -476.44361270


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.8898: real time      1.8990
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time     98.2687: real time     99.0538
 BZINTS: Fermi energy:   -4.486786;  240.000000 electrons
         Band energy:-0.294101E+04;  BLOECHL correction:   -0.002234
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.6183: real time      6.6609
    MIXING:  cpu time      0.2786: real time      0.2800
    --------------------------------------------
      LOOP:  cpu time    107.0952: real time    107.9336

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.1644356E-02  (-0.4638926E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0589215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246498     -0.698161 electrons x Angstroem
 Tr[quadrupol]     -3060.367835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125100 eV
 added-field ion interaction         26.396328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41609E-01    rms(broyden)= 0.41609E-01
  rms(prec ) = 0.42552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0981
  5.1887  3.8628  2.6669  2.6669  2.8325  2.6027  1.3125  1.3125  1.7295  1.7295
  1.4027  1.4027  0.8352  0.8352  1.3056  1.3056  1.0544  1.0544  1.1005  1.1005
  1.1063  0.8340  0.8340  0.7815  0.7815  0.6364  0.6364  0.3540  0.3540  0.1895
  0.1895  0.1243  0.5782  0.5782  0.5536  0.2350  0.2350  0.3666  0.4342  0.1093
  0.0024  0.0002  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89983726
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.64346438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09937094
  PAW double counting   =     21635.32815193   -21685.22951612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.00668415
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44525706 eV

  energy without entropy =     -476.44525706  energy(sigma->0) =     -476.44525706


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.8979: real time      1.9072
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time    122.4194: real time    123.3731
 BZINTS: Fermi energy:   -4.494453;  240.000000 electrons
         Band energy:-0.294091E+04;  BLOECHL correction:   -0.000176
       DOS:  cpu time      0.0149: real time      0.0151
    CHARGE:  cpu time      6.6250: real time      6.6691
    MIXING:  cpu time      0.2870: real time      0.2884
    --------------------------------------------
      LOOP:  cpu time    131.2671: real time    132.2761

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.1446591E-02  (-0.8736743E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247158     -0.698531 electrons x Angstroem
 Tr[quadrupol]     -3060.722637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125233 eV
 added-field ion interaction         26.410306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57416E-01    rms(broyden)= 0.57416E-01
  rms(prec ) = 0.58333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0976
  5.1957  3.9854  2.8477  2.5729  2.5729  2.5832  1.4204  1.4204  1.6762  1.6762
  1.4677  1.4677  1.3959  1.3959  1.0687  1.0687  0.7314  0.7314  0.6810  0.6810
  1.0913  1.0913  1.0836  0.8224  0.8224  0.8798  0.8798  0.6699  0.6699  0.1646
  0.1699  0.1699  0.2812  0.2812  0.5604  0.5604  0.5918  0.3077  0.4073  0.0968
  0.0404  0.0091  0.0022  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91368183
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.74757983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09854563
  PAW double counting   =     21635.32080241   -21685.22188689
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.91442108
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44381047 eV

  energy without entropy =     -476.44381047  energy(sigma->0) =     -476.44381047


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.8902: real time      1.9008
    SETDIJ:  cpu time      0.0278: real time      0.0278
     EDDAV:  cpu time     98.6682: real time     99.4350
 BZINTS: Fermi energy:   -4.492688;  240.000000 electrons
         Band energy:-0.294090E+04;  BLOECHL correction:   -0.000448
       DOS:  cpu time      0.0155: real time      0.0155
    CHARGE:  cpu time      6.6125: real time      6.6542
    MIXING:  cpu time      0.2654: real time      0.2671
    --------------------------------------------
      LOOP:  cpu time    107.4795: real time    108.3006

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.1791299E-04  (-0.5191571E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626852 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245802     -0.697772 electrons x Angstroem
 Tr[quadrupol]     -3060.552009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124961 eV
 added-field ion interaction         26.381600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56841E-01    rms(broyden)= 0.56841E-01
  rms(prec ) = 0.57827E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0923
  4.7263  3.0452  2.5342  2.5342  2.4720  2.3024  2.3024  1.6083  1.6083  1.8965
  0.8875  0.8875  1.4603  1.2137  1.2137  0.8350  0.8350  1.0446  1.0446  0.9893
  0.9893  1.0306  0.6756  0.6756  0.7851  0.7851  0.5777  0.5777  0.4884  0.3046
  0.3046  0.2139  0.2139  0.1220  0.1220  0.2895  0.0003  0.0003  0.0207  0.0737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88524849
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.73004915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09899289
  PAW double counting   =     21635.42914457   -21685.33048585
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.90372680
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44382838 eV

  energy without entropy =     -476.44382838  energy(sigma->0) =     -476.44382838


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.8922: real time      1.9012
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time     92.6881: real time     93.4364
 BZINTS: Fermi energy:   -4.493570;  240.000000 electrons
         Band energy:-0.294088E+04;  BLOECHL correction:   -0.000838
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.6292: real time      6.6728
    MIXING:  cpu time      0.2588: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    101.5082: real time    102.3106

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.3688536E-03  (-0.1567076E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246163     -0.697974 electrons x Angstroem
 Tr[quadrupol]     -3060.580116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125033 eV
 added-field ion interaction         26.389254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55932E-01    rms(broyden)= 0.55932E-01
  rms(prec ) = 0.57038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0978
  4.6836  3.0008  2.3301  2.3301  2.5208  2.5208  2.4573  1.5676  1.5676  1.7837
  1.7837  1.6698  0.8919  0.8919  1.0704  1.0704  1.2955  1.2955  1.1355  0.9150
  0.9150  0.9366  0.9366  0.6654  0.6654  0.6789  0.5937  0.4720  0.4720  0.4767
  0.1663  0.1663  0.2121  0.2121  0.0900  0.3057  0.1931  0.0104  0.0004  0.0285
  0.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89282948
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.76334544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09891083
  PAW double counting   =     21635.36534455   -21685.26646142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87852270
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44419723 eV

  energy without entropy =     -476.44419723  energy(sigma->0) =     -476.44419723


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.8914: real time      1.9006
    SETDIJ:  cpu time      0.0243: real time      0.0244
     EDDAV:  cpu time     95.2920: real time     96.0513
 BZINTS: Fermi energy:   -4.493825;  240.000000 electrons
         Band energy:-0.294087E+04;  BLOECHL correction:   -0.000914
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.6052: real time      6.6553
    MIXING:  cpu time      0.2681: real time      0.2696
    --------------------------------------------
      LOOP:  cpu time    104.0973: real time    104.9175

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.8838266E-04  (-0.1051542E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246453     -0.698136 electrons x Angstroem
 Tr[quadrupol]     -3060.604429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125091 eV
 added-field ion interaction         26.395386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55759E-01    rms(broyden)= 0.55759E-01
  rms(prec ) = 0.56890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1087
  4.1087  3.5696  2.5922  2.5922  2.5236  2.5236  2.4110  1.6156  1.6156  1.7927
  1.7927  1.6728  1.1944  1.1944  0.9114  0.9114  1.2405  1.2405  1.1431  0.9156
  0.9156  0.9374  0.9374  0.3769  0.3769  0.6596  0.6596  0.1177  0.1177  0.2386
  0.2386  0.0003  0.0015  0.0341  0.0341  0.7095  0.2032  0.5934  0.4722  0.4722
  0.4737  0.4345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89890375
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.77438768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09886572
  PAW double counting   =     21635.36028565   -21685.26130539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87369512
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44428561 eV

  energy without entropy =     -476.44428561  energy(sigma->0) =     -476.44428561


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.8961: real time      1.9058
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time     85.6218: real time     86.3253
 BZINTS: Fermi energy:   -4.493075;  240.000000 electrons
         Band energy:-0.294089E+04;  BLOECHL correction:   -0.000740
       DOS:  cpu time      0.0150: real time      0.0150
    CHARGE:  cpu time      6.6209: real time      6.6701
    MIXING:  cpu time      0.2746: real time      0.2759
    --------------------------------------------
      LOOP:  cpu time     94.4459: real time     95.2098

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1782520E-03  (-0.3511159E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246545     -0.698188 electrons x Angstroem
 Tr[quadrupol]     -3060.590377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125110 eV
 added-field ion interaction         26.397338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56172E-01    rms(broyden)= 0.56172E-01
  rms(prec ) = 0.57247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1178
  4.5582  3.3874  2.6249  2.6249  2.6286  2.5931  2.5931  1.4642  1.4642  1.8073
  1.8073  1.4786  1.4786  0.8270  0.8270  1.3519  1.3519  1.2250  1.2250  0.8883
  0.8883  0.9468  0.9468  0.2568  0.2568  0.1501  0.6617  0.6617  0.2003  0.2003
  0.0132  0.0016  0.0004  0.0831  0.2053  0.7551  0.4401  0.4401  0.6449  0.6449
  0.5672  0.4742  0.4170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90083724
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.75504694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09877534
  PAW double counting   =     21635.35546183   -21685.25650090
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.89468140
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44410736 eV

  energy without entropy =     -476.44410736  energy(sigma->0) =     -476.44410736


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.8932: real time      1.9025
    SETDIJ:  cpu time      0.0262: real time      0.0263
     EDDAV:  cpu time     86.3014: real time     87.1380
 BZINTS: Fermi energy:   -4.494928;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:   -0.000994
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time      6.6062: real time      6.6500
    MIXING:  cpu time      0.2856: real time      0.2871
    --------------------------------------------
      LOOP:  cpu time     95.1285: real time     96.0199

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3393703E-03  (-0.3490272E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246844     -0.698355 electrons x Angstroem
 Tr[quadrupol]     -3060.682443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125170 eV
 added-field ion interaction         26.403670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55598E-01    rms(broyden)= 0.55598E-01
  rms(prec ) = 0.56757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1453
  5.6622  3.8088  2.6736  2.4261  2.4261  2.4790  2.4790  1.6548  1.6548  1.5539
  1.5539  1.7532  1.7532  0.8616  0.8616  1.3470  1.3470  1.1689  1.1689  0.9437
  0.9437  0.2808  0.2808  0.8373  0.8373  0.8851  0.8851  0.1208  0.1762  0.1762
  0.6541  0.6541  0.0097  0.0004  0.0035  0.2421  0.2421  0.2036  0.7326  0.5050
  0.5050  0.4955  0.5722  0.5722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90710893
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.79731235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09885909
  PAW double counting   =     21635.38605569   -21685.28712077
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.85908478
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44444673 eV

  energy without entropy =     -476.44444673  energy(sigma->0) =     -476.44444673


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.8972: real time      1.9070
    SETDIJ:  cpu time      0.0245: real time      0.0246
     EDDAV:  cpu time     94.8393: real time     95.6206
 BZINTS: Fermi energy:   -4.496588;  240.000000 electrons
         Band energy:-0.294083E+04;  BLOECHL correction:   -0.001220
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time      6.6284: real time      6.6732
    MIXING:  cpu time      0.2655: real time      0.2676
    --------------------------------------------
      LOOP:  cpu time    103.6708: real time    104.5090

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.3011677E-03  (-0.2360789E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247022     -0.698455 electrons x Angstroem
 Tr[quadrupol]     -3060.758168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125205 eV
 added-field ion interaction         26.407427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55088E-01    rms(broyden)= 0.55088E-01
  rms(prec ) = 0.56322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1077
  5.3171  3.2790  2.5923  2.5923  2.1588  2.1588  2.1162  1.6172  1.6172  1.7122
  1.7122  0.8786  0.8786  1.2527  1.0993  1.0993  1.0221  1.0221  0.6417  0.6417
  0.8695  0.8695  0.8348  0.8348  0.8919  0.5595  0.5595  0.6652  0.6652  0.5734
  0.4067  0.4067  0.1666  0.1666  0.1792  0.1792  0.0347  0.0347  0.0009  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91083066
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.82871648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09888463
  PAW double counting   =     21635.39272025   -21685.29376609
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.83174833
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44474790 eV

  energy without entropy =     -476.44474790  energy(sigma->0) =     -476.44474790


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.8960: real time      1.9058
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time     89.4496: real time     90.1916
 BZINTS: Fermi energy:   -4.495042;  240.000000 electrons
         Band energy:-0.294088E+04;  BLOECHL correction:   -0.000913
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6216: real time      6.6662
    MIXING:  cpu time      0.2597: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time     98.2679: real time     99.0658

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.3272062E-03  (-0.1284356E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247291     -0.698606 electrons x Angstroem
 Tr[quadrupol]     -3060.726365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125260 eV
 added-field ion interaction         26.413139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55811E-01    rms(broyden)= 0.55811E-01
  rms(prec ) = 0.56944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1313
  5.4009  3.2673  2.8586  2.8586  2.1522  2.1522  2.0488  1.5265  1.5265  1.8754
  1.6686  1.6686  0.9127  0.9127  1.3501  1.1365  1.1365  0.9358  0.9358  0.9307
  0.9307  0.6188  0.6188  0.7900  0.7900  0.7307  0.7307  0.6457  0.6457  0.5961
  0.4544  0.3987  0.3987  0.1687  0.1687  0.1533  0.1415  0.1415  0.0061  0.0006
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91648838
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.78988172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09863821
  PAW double counting   =     21635.34310501   -21685.24406751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87575052
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44442069 eV

  energy without entropy =     -476.44442069  energy(sigma->0) =     -476.44442069


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.8955: real time      1.9058
    SETDIJ:  cpu time      0.0236: real time      0.0237
     EDDAV:  cpu time     91.1103: real time     91.8491
 BZINTS: Fermi energy:   -4.494869;  240.000000 electrons
         Band energy:-0.294088E+04;  BLOECHL correction:   -0.000852
       DOS:  cpu time      0.0153: real time      0.0154
    CHARGE:  cpu time      6.6275: real time      6.6723
    MIXING:  cpu time      0.2597: real time      0.2613
    --------------------------------------------
      LOOP:  cpu time     99.9317: real time    100.7275

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.6164239E-04  (-0.2253773E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247255     -0.698585 electrons x Angstroem
 Tr[quadrupol]     -3060.719545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125252 eV
 added-field ion interaction         26.412370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55954E-01    rms(broyden)= 0.55954E-01
  rms(prec ) = 0.57067E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1239
  5.8651  3.4906  2.5338  2.5338  2.4127  2.4127  1.6323  1.6323  2.0459  1.9151
  1.6598  1.6598  0.8248  0.8248  1.3568  1.0990  1.0990  1.0194  1.0194  0.6194
  0.6194  0.8630  0.8630  0.7390  0.7390  0.7788  0.7078  0.6497  0.6497  0.5953
  0.4420  0.4420  0.3963  0.3963  0.2037  0.1274  0.1274  0.0884  0.0884  0.0302
  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91572706
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.78628441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09865717
  PAW double counting   =     21635.35794824   -21685.25895119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87850339
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44435905 eV

  energy without entropy =     -476.44435905  energy(sigma->0) =     -476.44435905


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.8952: real time      1.9041
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time     87.7719: real time     88.4608
 BZINTS: Fermi energy:   -4.495342;  240.000000 electrons
         Band energy:-0.294087E+04;  BLOECHL correction:   -0.000772
       DOS:  cpu time      0.0153: real time      0.0154
    CHARGE:  cpu time      6.5955: real time      6.6366
    MIXING:  cpu time      0.2761: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     96.5779: real time     97.3185

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.4263900E-04  (-0.1327428E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247023     -0.698455 electrons x Angstroem
 Tr[quadrupol]     -3060.728942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125206 eV
 added-field ion interaction         26.407450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56122E-01    rms(broyden)= 0.56122E-01
  rms(prec ) = 0.57211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1436
  5.8130  3.1671  3.1671  2.6244  2.2853  2.2853  2.1826  1.9494  1.5759  1.5759
  1.5742  1.5742  0.9336  0.9336  1.2688  1.2688  1.4219  1.0938  1.0938  0.8169
  0.8169  0.6483  0.6483  0.8580  0.8580  0.7412  0.7412  0.7938  0.6388  0.6388
  0.6069  0.5301  0.5301  0.4006  0.4006  0.1350  0.1350  0.1986  0.1186  0.1186
  0.0088  0.0014  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91085327
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.78728202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09874468
  PAW double counting   =     21635.41440695   -21685.31552968
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87255708
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44431641 eV

  energy without entropy =     -476.44431641  energy(sigma->0) =     -476.44431641


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.8948: real time      1.9043
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time     85.6188: real time     86.2991
 BZINTS: Fermi energy:   -4.497252;  240.000000 electrons
         Band energy:-0.294084E+04;  BLOECHL correction:   -0.000761
       DOS:  cpu time      0.0161: real time      0.0161
    CHARGE:  cpu time      6.6255: real time      6.6666
    MIXING:  cpu time      0.2785: real time      0.2799
    --------------------------------------------
      LOOP:  cpu time     94.4553: real time     95.1877

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.8936947E-04  (-0.7644164E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246378     -0.698094 electrons x Angstroem
 Tr[quadrupol]     -3060.762249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125076 eV
 added-field ion interaction         26.393799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56139E-01    rms(broyden)= 0.56139E-01
  rms(prec ) = 0.57227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1500
  5.8307  3.3977  3.3977  2.5320  2.1319  2.1319  2.1765  1.9839  1.5896  1.5896
  1.0871  1.0871  1.6065  1.6065  1.3030  1.3030  1.4216  1.1320  1.1320  0.8158
  0.8158  0.6506  0.6506  0.1657  0.9297  0.9297  0.7307  0.7307  0.7653  0.6855
  0.6855  0.6044  0.6044  0.4738  0.4738  0.3686  0.3686  0.1649  0.1649  0.1864
  0.1864  0.0061  0.0010  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89733182
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.80393439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09891249
  PAW double counting   =     21635.49802163   -21685.39927321
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.84251159
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44440578 eV

  energy without entropy =     -476.44440578  energy(sigma->0) =     -476.44440578


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.8939: real time      1.9048
    SETDIJ:  cpu time      0.0265: real time      0.0265
     EDDAV:  cpu time     85.5666: real time     86.2520
 BZINTS: Fermi energy:   -4.496893;  240.000000 electrons
         Band energy:-0.294085E+04;  BLOECHL correction:   -0.000789
       DOS:  cpu time      0.0155: real time      0.0156
    CHARGE:  cpu time      6.6181: real time      6.6578
    MIXING:  cpu time      0.2681: real time      0.2696
    --------------------------------------------
      LOOP:  cpu time     94.3889: real time     95.1264

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1570616E-04  (-0.4875545E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628589 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246717     -0.698284 electrons x Angstroem
 Tr[quadrupol]     -3060.773642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125144 eV
 added-field ion interaction         26.400976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56085E-01    rms(broyden)= 0.56085E-01
  rms(prec ) = 0.57182E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1436
  5.4309  3.4949  2.5853  2.5853  2.1268  2.1268  2.0157  2.0157  1.8259  1.8259
  1.1913  1.1913  1.5989  1.5989  0.9938  0.9938  1.0029  1.0029  0.8453  0.8453
  0.1743  0.1743  0.0004  0.0039  0.0025  0.1748  0.1748  0.1568  0.4588  0.4588
  0.5107  0.5107  0.6749  0.6749  0.7692  0.7692  0.7616  0.7616  0.6165  0.6165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.90444038
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.80070232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09882118
  PAW double counting   =     21635.44847227   -21685.34966485
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.85283562
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44442149 eV

  energy without entropy =     -476.44442149  energy(sigma->0) =     -476.44442149


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.8994: real time      1.9086
    SETDIJ:  cpu time      0.0177: real time      0.0177
     EDDAV:  cpu time     83.5837: real time     84.2283
 BZINTS: Fermi energy:   -4.497030;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:   -0.000699
       DOS:  cpu time      0.0153: real time      0.0153
    CHARGE:  cpu time      6.6369: real time      6.6789
    MIXING:  cpu time      0.2523: real time      0.2536
    --------------------------------------------
      LOOP:  cpu time     92.4051: real time     93.1024

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1792444E-04  (-0.7106430E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628210 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247402     -0.698668 electrons x Angstroem
 Tr[quadrupol]     -3060.845257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125282 eV
 added-field ion interaction         26.415487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56328E-01    rms(broyden)= 0.56328E-01
  rms(prec ) = 0.57396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1427
  5.3053  3.5178  2.7049  2.7049  2.1093  2.1093  2.2047  2.1075  1.7369  1.7369
  1.1118  1.1118  1.5876  1.5876  0.9925  0.9925  1.0821  1.0821  0.9033  0.9033
  0.2201  0.2201  0.0019  0.0038  0.0013  0.1150  0.1150  0.3989  0.3989  0.2248
  0.8888  0.8888  0.6653  0.6653  0.6934  0.6934  0.4650  0.4650  0.5888  0.7718
  0.7718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91881462
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.81216989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09877436
  PAW double counting   =     21635.46482134   -21685.36612951
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.85556195
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44440356 eV

  energy without entropy =     -476.44440356  energy(sigma->0) =     -476.44440356


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.8966: real time      1.9067
    SETDIJ:  cpu time      0.0249: real time      0.0250
     EDDAV:  cpu time     86.5228: real time     87.2013
 BZINTS: Fermi energy:   -4.498439;  240.000000 electrons
         Band energy:-0.294082E+04;  BLOECHL correction:   -0.000874
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.6127: real time      6.6535
    MIXING:  cpu time      0.2707: real time      0.2721
    --------------------------------------------
      LOOP:  cpu time     95.3439: real time     96.0748

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2135922E-03  (-0.5731660E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246997     -0.698441 electrons x Angstroem
 Tr[quadrupol]     -3060.870639

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125201 eV
 added-field ion interaction         26.406916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55928E-01    rms(broyden)= 0.55928E-01
  rms(prec ) = 0.57049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1609
  5.5579  3.8718  2.6837  2.3634  2.3634  1.1855  1.1855  2.1810  2.1810  1.7086
  1.7086  1.7627  1.7627  1.6812  1.6812  0.8283  0.8283  0.9327  0.9327  1.0129
  1.0129  0.2664  0.2664  0.4446  0.4446  0.0001  0.0039  0.0013  0.1057  0.1687
  0.1687  0.6617  0.6617  0.4893  0.4893  0.6938  0.6938  0.8141  0.8141  0.7809
  0.7809  0.5825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91032411
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.83637043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09878485
  PAW double counting   =     21635.43948540   -21685.34077673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.82311181
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44461716 eV

  energy without entropy =     -476.44461716  energy(sigma->0) =     -476.44461716


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.8932: real time      1.9059
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time     89.8205: real time     90.5345
 BZINTS: Fermi energy:   -4.500586;  240.000000 electrons
         Band energy:-0.294078E+04;  BLOECHL correction:   -0.000878
       DOS:  cpu time      0.0154: real time      0.0155
    CHARGE:  cpu time      6.6359: real time      6.6750
    MIXING:  cpu time      0.2693: real time      0.2711
    --------------------------------------------
      LOOP:  cpu time     98.6593: real time     99.4271

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1004974E-03  (-0.1395553E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245928     -0.697842 electrons x Angstroem
 Tr[quadrupol]     -3060.883486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124986 eV
 added-field ion interaction         26.384270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55910E-01    rms(broyden)= 0.55910E-01
  rms(prec ) = 0.57033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1474
  5.6627  3.5938  2.8152  2.3717  2.3717  2.2085  2.2085  1.1271  1.1271  1.7399
  1.7399  1.7130  1.7130  1.6319  1.6319  0.9592  0.9592  1.1164  1.1164  0.9415
  0.9415  0.4143  0.4143  0.7089  0.7089  0.0522  0.0862  0.0862  0.0012  0.0007
  0.1933  0.1933  0.1637  0.8604  0.8604  0.8927  0.6117  0.6117  0.7238  0.4813
  0.4813  0.5503  0.5503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88789345
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.85340647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09892807
  PAW double counting   =     21635.48613836   -21685.38752806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.78379048
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44471765 eV

  energy without entropy =     -476.44471765  energy(sigma->0) =     -476.44471765


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.8958: real time      1.9052
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time     85.2938: real time     85.9552
 BZINTS: Fermi energy:   -4.500034;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.000862
       DOS:  cpu time      0.0149: real time      0.0150
    CHARGE:  cpu time      6.5953: real time      6.6429
    MIXING:  cpu time      0.2841: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time     94.1075: real time     94.8280

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.2701892E-04  (-0.7179549E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0629115 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246384     -0.698098 electrons x Angstroem
 Tr[quadrupol]     -3060.895472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125078 eV
 added-field ion interaction         26.393932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55953E-01    rms(broyden)= 0.55953E-01
  rms(prec ) = 0.57072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1499
  5.6349  4.1115  2.8109  2.4314  2.4314  1.0824  2.1151  2.1151  1.9080  1.9080
  1.7803  1.7803  1.4736  1.4736  0.8671  0.8671  0.9364  0.9364  1.1091  1.1091
  0.9429  0.9429  0.8950  0.8681  0.8681  0.4486  0.4486  0.2039  0.2039  0.0050
  0.0050  0.0011  0.1427  0.1427  0.6302  0.6302  0.7089  0.7089  0.5050  0.5050
  0.6869  0.5638  0.5638  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89746386
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.84713532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09887235
  PAW double counting   =     21635.48138662   -21685.38275575
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79956986
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44469063 eV

  energy without entropy =     -476.44469063  energy(sigma->0) =     -476.44469063


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.8955: real time      1.9092
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time     85.1935: real time     85.8878
 BZINTS: Fermi energy:   -4.500655;  240.000000 electrons
         Band energy:-0.294079E+04;  BLOECHL correction:   -0.000796
       DOS:  cpu time      0.0155: real time      0.0156
    CHARGE:  cpu time      6.6242: real time      6.6641
    MIXING:  cpu time      0.2602: real time      0.2616
    --------------------------------------------
      LOOP:  cpu time     94.0074: real time     94.7568

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1517526E-04  (-0.1755425E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246217     -0.698004 electrons x Angstroem
 Tr[quadrupol]     -3060.918834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125044 eV
 added-field ion interaction         26.390395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56105E-01    rms(broyden)= 0.56105E-01
  rms(prec ) = 0.57204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1387
  5.5797  2.7785  2.6432  2.6432  1.2820  1.2820  2.0002  2.0002  1.9940  1.9940
  1.9210  1.6943  1.6943  1.3302  1.3302  1.0369  1.0369  1.0587  0.9882  0.9882
  0.6325  0.6325  0.4400  0.4400  0.2717  0.2717  0.0071  0.0011  0.0005  0.0531
  0.1279  0.2015  0.3021  0.7319  0.7319  0.7174  0.7174  0.7057  0.7057  0.5803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89396018
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.85782044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09885439
  PAW double counting   =     21635.49577290   -21685.39718849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.78530147
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44467546 eV

  energy without entropy =     -476.44467546  energy(sigma->0) =     -476.44467546


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.8960: real time      1.9058
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time     85.0444: real time     85.7514
 BZINTS: Fermi energy:   -4.500014;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.000819
       DOS:  cpu time      0.0161: real time      0.0162
    CHARGE:  cpu time      6.6115: real time      6.6554
    MIXING:  cpu time      0.2602: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time     93.8547: real time     94.6168

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2030644E-04  (-0.1168428E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246378     -0.698094 electrons x Angstroem
 Tr[quadrupol]     -3060.907743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125076 eV
 added-field ion interaction         26.393797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56054E-01    rms(broyden)= 0.56054E-01
  rms(prec ) = 0.57160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1492
  5.6111  3.2479  2.6694  2.6694  2.1546  2.1546  2.3951  1.9540  1.7896  1.7896
  1.8018  1.8018  0.7673  0.7673  1.0911  1.0911  1.1179  1.1179  0.9808  0.9808
  0.5537  0.5537  0.5782  0.5782  0.3185  0.3185  0.0009  0.0019  0.0055  0.0726
  0.1483  0.1483  0.3320  0.6661  0.6661  0.6834  0.6834  0.8295  0.7079  0.7079
  0.6102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89732951
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.84709916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09882612
  PAW double counting   =     21635.50725891   -21685.40860525
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79941274
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44465515 eV

  energy without entropy =     -476.44465515  energy(sigma->0) =     -476.44465515


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.8963: real time      1.9056
    SETDIJ:  cpu time      0.0207: real time      0.0207
     EDDAV:  cpu time     89.3966: real time     90.1004
 BZINTS: Fermi energy:   -4.502360;  240.000000 electrons
         Band energy:-0.294074E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      6.5657: real time      6.6049
    MIXING:  cpu time      0.2635: real time      0.2647
    --------------------------------------------
      LOOP:  cpu time     98.1502: real time     98.9039

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.3527640E-03  ( 0.1436549E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0723359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245168     -0.697417 electrons x Angstroem
 Tr[quadrupol]     -3060.934164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124834 eV
 added-field ion interaction         26.368180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64956E-01    rms(broyden)= 0.64956E-01
  rms(prec ) = 0.80962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1251
  5.5315  3.7331  2.0797  2.0797  2.5616  2.5616  2.4867  1.8007  1.8007  1.8638
  1.8638  1.8644  0.7417  0.7417  1.1069  1.1069  1.1873  1.1873  1.0012  0.8927
  0.8927  0.5033  0.5033  0.5813  0.5813  0.6667  0.6667  0.6787  0.6787  0.6799
  0.6397  0.6397  0.2902  0.2902  0.3050  0.1575  0.1575  0.1048  0.0394  0.0037
  0.0001  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.87195592
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.88065099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09908773
  PAW double counting   =     21635.62891064   -21685.53039550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.74025767
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44430239 eV

  energy without entropy =     -476.44430239  energy(sigma->0) =     -476.44430239


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.9029: real time      1.9126
    SETDIJ:  cpu time      0.0228: real time      0.0228
     EDDAV:  cpu time    114.9215: real time    115.8412
 BZINTS: Fermi energy:   -4.497113;  240.000000 electrons
         Band energy:-0.294091E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      6.5540: real time      6.5968
    MIXING:  cpu time      0.2752: real time      0.2798
    --------------------------------------------
      LOOP:  cpu time    123.6835: real time    124.6603

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.2690711E-03  (-0.1787047E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248694     -0.699391 electrons x Angstroem
 Tr[quadrupol]     -3060.941037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125541 eV
 added-field ion interaction         26.442837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58206E-01    rms(broyden)= 0.58205E-01
  rms(prec ) = 0.59088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1261
  5.4084  3.8317  2.5506  2.5506  2.0284  2.0284  2.3434  2.0899  2.0899  1.1359
  1.1359  1.6439  1.6439  1.6901  1.4362  1.1895  1.1895  0.9773  0.9773  0.9399
  0.9399  0.6344  0.6344  0.4482  0.4482  0.2641  0.2641  0.0908  0.0254  0.0254
  0.0000  0.0026  0.1209  0.1209  0.3400  0.6842  0.6842  0.6728  0.6728  0.7014
  0.7014  0.5016  0.5651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.94590412
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.78113073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09800083
  PAW double counting   =     21635.29806083   -21685.19886884
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.91304699
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44403332 eV

  energy without entropy =     -476.44403332  energy(sigma->0) =     -476.44403332


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.9024: real time      1.9127
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time    110.0683: real time    110.9450
 BZINTS: Fermi energy:   -4.504007;  240.000000 electrons
         Band energy:-0.294077E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5689: real time      6.6100
    MIXING:  cpu time      0.2748: real time      0.2798
    --------------------------------------------
      LOOP:  cpu time    118.8382: real time    119.7713

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1108533E-02  (-0.1138770E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0723764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245683     -0.697705 electrons x Angstroem
 Tr[quadrupol]     -3061.045550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124937 eV
 added-field ion interaction         26.379083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65282E-01    rms(broyden)= 0.65282E-01
  rms(prec ) = 0.81244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1589
  5.3615  3.7256  2.6957  2.6957  1.7259  1.7259  2.0948  2.0948  2.1418  2.1418
  2.2157  1.6338  1.6338  1.5366  1.5366  1.3886  0.9497  0.9497  1.0331  1.0331
  0.9449  0.9449  0.4150  0.4150  0.6488  0.6488  0.2467  0.2467  0.0394  0.0073
  0.0009  0.0001  0.1193  0.1670  0.1670  0.7329  0.7329  0.3291  0.6127  0.6127
  0.4320  0.8195  0.6971  0.6971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88275528
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.86419057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09888527
  PAW double counting   =     21635.60463962   -21685.50600260
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76827632
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44514185 eV

  energy without entropy =     -476.44514185  energy(sigma->0) =     -476.44514185


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.8984: real time      1.9075
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time    108.1961: real time    109.0885
 BZINTS: Fermi energy:   -4.502659;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      6.5451: real time      6.5868
    MIXING:  cpu time      0.2644: real time      0.2659
    --------------------------------------------
      LOOP:  cpu time    116.9356: real time    117.8803

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.2634628E-03  (-0.6019095E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0723728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246479     -0.698151 electrons x Angstroem
 Tr[quadrupol]     -3061.129133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125096 eV
 added-field ion interaction         26.395932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65583E-01    rms(broyden)= 0.65583E-01
  rms(prec ) = 0.81504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1346
  3.3631  3.1323  3.1323  2.3660  2.3660  2.1361  2.1361  2.2254  2.0131  2.0131
  1.9271  1.9271  1.3566  1.3566  0.8699  0.8699  1.3004  0.7582  0.7582  0.3263
  0.3263  0.0129  0.0056  0.0056  0.0005  0.1865  0.1865  0.2202  0.2202  0.2605
  0.7370  0.7370  1.0203  0.9222  0.9222  0.5850  0.5850  0.7125  0.7125  0.6917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.89944447
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.84246339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09847463
  PAW double counting   =     21635.50618406   -21685.40748086
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80661169
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44540531 eV

  energy without entropy =     -476.44540531  energy(sigma->0) =     -476.44540531


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.9000: real time      1.9089
    SETDIJ:  cpu time      0.0215: real time      0.0215
     EDDAV:  cpu time    119.4004: real time    120.3863
 BZINTS: Fermi energy:   -4.504367;  240.000000 electrons
         Band energy:-0.294085E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      6.5917: real time      6.6320
    MIXING:  cpu time      0.2552: real time      0.2565
    --------------------------------------------
      LOOP:  cpu time    128.1757: real time    129.2122

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1465021E-02  (-0.6522960E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0724257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251022     -0.700695 electrons x Angstroem
 Tr[quadrupol]     -3061.587421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126010 eV
 added-field ion interaction         26.492148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65744E-01    rms(broyden)= 0.65744E-01
  rms(prec ) = 0.81700E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1185
  3.5060  3.1513  3.1513  3.1407  1.8558  1.8558  2.1723  2.1723  1.8614  1.8614
  1.5000  1.5000  1.5149  1.5149  1.1287  1.1287  1.4019  0.8844  0.8844  0.1714
  1.0017  0.9382  0.7417  0.7417  0.8240  0.8240  0.2583  0.2583  0.0672  0.0181
  0.0006  0.0033  0.2100  0.2100  0.4577  0.4577  0.2313  0.5981  0.5981  0.3818
  0.6791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99474716
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.89667000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09738592
  PAW double counting   =     21635.10344393   -21685.00411371
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.84871110
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44687033 eV

  energy without entropy =     -476.44687033  energy(sigma->0) =     -476.44687033


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.9001: real time      1.9112
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time    121.6072: real time    122.5914
 BZINTS: Fermi energy:   -4.508018;  240.000000 electrons
         Band energy:-0.294083E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5589: real time      6.6001
    MIXING:  cpu time      0.2672: real time      0.2696
    --------------------------------------------
      LOOP:  cpu time    130.3641: real time    131.4030

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.2937038E-02  (-0.1273164E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0725357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250784     -0.700562 electrons x Angstroem
 Tr[quadrupol]     -3061.888726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125962 eV
 added-field ion interaction         26.487099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66095E-01    rms(broyden)= 0.66095E-01
  rms(prec ) = 0.82037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1294
  3.4892  3.3590  3.0853  3.0853  2.0961  2.0961  2.2155  2.2155  1.7049  1.7049
  1.7849  1.7849  1.2091  1.2091  1.5177  1.5177  1.3905  0.9076  0.9076  0.2672
  0.2672  0.0668  0.0668  0.0252  0.0015  0.0005  0.2033  0.2033  0.1814  0.5351
  0.5351  0.7630  0.7630  1.0158  0.3553  0.5069  0.5069  0.9286  0.8138  0.8138
  0.6675  0.6675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.98974593
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.91497837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09689202
  PAW double counting   =     21634.76470940   -21684.66541730
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.82780652
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44980737 eV

  energy without entropy =     -476.44980737  energy(sigma->0) =     -476.44980737


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.8975: real time      1.9119
    SETDIJ:  cpu time      0.0301: real time      0.0303
     EDDAV:  cpu time    123.5893: real time    124.6167
 BZINTS: Fermi energy:   -4.512764;  240.000000 electrons
         Band energy:-0.294078E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.5740: real time      6.6149
    MIXING:  cpu time      0.2726: real time      0.2740
    --------------------------------------------
      LOOP:  cpu time    132.3686: real time    133.4528

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1815762E-02  (-0.9995467E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0725573 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249904     -0.700069 electrons x Angstroem
 Tr[quadrupol]     -3062.022104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125785 eV
 added-field ion interaction         26.468476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66248E-01    rms(broyden)= 0.66248E-01
  rms(prec ) = 0.82193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1133
  3.5231  3.5231  3.1096  3.1096  2.0194  2.0194  2.2196  2.2196  1.6686  1.6686
  1.7891  1.7891  1.6299  1.6299  1.0822  1.0822  1.3906  0.9076  0.9076  0.2086
  0.3378  0.3378  1.0617  0.5854  0.5854  0.0606  0.0074  0.0008  0.0068  0.1706
  0.1706  0.2333  0.2333  0.7484  0.7484  0.3373  0.4791  0.4791  0.8374  0.8374
  0.8408  0.6368  0.6368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97129952
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.94985439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09684169
  PAW double counting   =     21634.67878369   -21684.57966478
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.77607633
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45162313 eV

  energy without entropy =     -476.45162313  energy(sigma->0) =     -476.45162313


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.8992: real time      1.9101
    SETDIJ:  cpu time      0.0245: real time      0.0246
     EDDAV:  cpu time    104.8616: real time    105.7143
 BZINTS: Fermi energy:   -4.515804;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      6.5591: real time      6.6023
    MIXING:  cpu time      0.2875: real time      0.2896
    --------------------------------------------
      LOOP:  cpu time    113.6390: real time    114.5479

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.5519576E-03  (-0.2537709E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0725468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249432     -0.699805 electrons x Angstroem
 Tr[quadrupol]     -3062.047145

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125690 eV
 added-field ion interaction         26.458467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66281E-01    rms(broyden)= 0.66281E-01
  rms(prec ) = 0.82227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0991
  3.4980  3.4980  3.0101  3.0101  2.1493  2.1493  2.1784  2.1784  1.6839  1.6839
  1.7475  1.7475  1.7883  1.7883  1.4244  1.0347  1.0347  0.9187  0.9187  1.1038
  0.4017  0.4017  0.2070  0.2070  0.5919  0.5919  0.7454  0.7454  0.8366  0.8366
  0.0539  0.0046  0.0006  0.0587  0.0587  0.1839  0.1839  0.7602  0.6581  0.6581
  0.5109  0.5109  0.3355  0.2705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96138644
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.95697762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09682227
  PAW double counting   =     21634.64942190   -21684.55032254
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.75955301
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45217509 eV

  energy without entropy =     -476.45217509  energy(sigma->0) =     -476.45217509


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.9053: real time      1.9150
    SETDIJ:  cpu time      0.0202: real time      0.0202
     EDDAV:  cpu time     88.9817: real time     89.7081
 BZINTS: Fermi energy:   -4.519026;  240.000000 electrons
         Band energy:-0.294075E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5710: real time      6.6142
    MIXING:  cpu time      0.2611: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time     97.7459: real time     98.5266

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.4401418E-03  (-0.2124462E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0725594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249115     -0.699627 electrons x Angstroem
 Tr[quadrupol]     -3062.069046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125626 eV
 added-field ion interaction         26.451753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66296E-01    rms(broyden)= 0.66296E-01
  rms(prec ) = 0.82243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1410
  3.6171  2.9564  2.7188  2.7188  2.0665  2.0665  2.2164  2.2164  1.9526  1.9526
  1.8288  1.7746  0.7528  0.7528  1.2758  1.2758  1.2172  1.0274  1.0274  0.9962
  0.9962  0.8871  0.8871  0.2698  0.2698  0.4561  0.4561  0.0025  0.0003  0.0608
  0.1298  0.6740  0.6740  0.5234  0.5234  0.4054  0.4054  0.3457  0.5897  0.6732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95473612
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.96526209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09685384
  PAW double counting   =     21634.63923837   -21684.54014482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.74508412
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45261523 eV

  energy without entropy =     -476.45261523  energy(sigma->0) =     -476.45261523


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.9013: real time      1.9109
    SETDIJ:  cpu time      0.0223: real time      0.0223
     EDDAV:  cpu time    123.1498: real time    124.1638
 BZINTS: Fermi energy:   -4.509405;  240.000000 electrons
         Band energy:-0.294112E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5509: real time      6.5914
    MIXING:  cpu time      0.2618: real time      0.2641
    --------------------------------------------
      LOOP:  cpu time    131.8929: real time    132.9594

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1562340E-02  (-0.4008978E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0726023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260259     -0.705869 electrons x Angstroem
 Tr[quadrupol]     -3062.752934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127878 eV
 added-field ion interaction         26.687754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67688E-01    rms(broyden)= 0.67688E-01
  rms(prec ) = 0.83441E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1899
  4.4760  2.9740  2.9740  3.2410  2.6586  2.6586  2.2114  2.2114  1.8966  1.8966
  1.8085  1.8085  1.3063  1.2021  1.2021  0.9716  0.9716  0.7676  0.7676  1.0377
  1.0377  0.2868  0.2868  0.8184  0.8184  0.4342  0.4342  0.0032  0.0002  0.0620
  0.1314  0.7150  0.6446  0.6446  0.5721  0.5721  0.6102  0.3481  0.3481  0.4931
  0.4836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.18848490
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.82092047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09507531
  PAW double counting   =     21634.06914914   -21683.96906104
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.12082819
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45105289 eV

  energy without entropy =     -476.45105289  energy(sigma->0) =     -476.45105289


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      1.9000: real time      1.9118
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time    122.8214: real time    123.8030
 BZINTS: Fermi energy:   -4.512726;  240.000000 electrons
         Band energy:-0.294105E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      6.5705: real time      6.6166
    MIXING:  cpu time      0.2596: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time    131.5786: real time    132.6197

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.2075948E-02  (-0.8150200E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0726825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259348     -0.705359 electrons x Angstroem
 Tr[quadrupol]     -3062.909115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127693 eV
 added-field ion interaction         26.668463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67852E-01    rms(broyden)= 0.67852E-01
  rms(prec ) = 0.83602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1572
  4.4082  2.7508  2.7508  3.2238  2.7598  2.7598  2.1631  2.1631  1.8335  1.8335
  1.8185  1.8185  0.9907  0.9907  0.7080  0.7080  1.2105  1.2105  1.1455  1.1455
  1.1227  0.3827  0.3827  0.4589  0.4589  0.0032  0.0001  0.0684  0.0684  0.8148
  0.8148  0.1622  0.6744  0.6744  0.5855  0.5855  0.6693  0.5588  0.5005  0.5005
  0.3608  0.3608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.16937894
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.87565678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09520649
  PAW double counting   =     21634.14381018   -21684.04381734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.04909779
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45312884 eV

  energy without entropy =     -476.45312884  energy(sigma->0) =     -476.45312884


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      1.9016: real time      1.9133
    SETDIJ:  cpu time      0.0219: real time      0.0220
     EDDAV:  cpu time    122.5227: real time    123.4658
 BZINTS: Fermi energy:   -4.515666;  240.000000 electrons
         Band energy:-0.294094E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.5460: real time      6.5885
    MIXING:  cpu time      0.2784: real time      0.2799
    --------------------------------------------
      LOOP:  cpu time    131.2760: real time    132.2749

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.2516877E-02  (-0.7303003E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0727707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257290     -0.704206 electrons x Angstroem
 Tr[quadrupol]     -3063.021933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127276 eV
 added-field ion interaction         26.624872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67970E-01    rms(broyden)= 0.67970E-01
  rms(prec ) = 0.83730E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1782
  4.5338  3.0437  3.0437  3.2544  2.8260  2.8260  2.1145  2.0887  2.0887  1.8196
  1.8196  1.7363  0.7790  0.7790  1.2544  1.2544  1.2065  1.2065  1.1532  0.9993
  0.9993  0.3821  0.3821  0.8292  0.8292  0.6231  0.6231  0.0033  0.0002  0.0565
  0.2289  0.2289  0.1274  0.6836  0.6836  0.4821  0.4821  0.6709  0.5899  0.5899
  0.4961  0.4210  0.4210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.12620482
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.94395549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09549317
  PAW double counting   =     21634.27993385   -21684.18028303
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.94008650
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45564572 eV

  energy without entropy =     -476.45564572  energy(sigma->0) =     -476.45564572


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      1.9071: real time      1.9169
    SETDIJ:  cpu time      0.0203: real time      0.0203
     EDDAV:  cpu time    124.1365: real time    125.0928
 BZINTS: Fermi energy:   -4.519437;  240.000000 electrons
         Band energy:-0.294084E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      6.5807: real time      6.6201
    MIXING:  cpu time      0.2822: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time    132.9336: real time    133.9406

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.2739710E-02  (-0.8996251E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0823168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255715     -0.703324 electrons x Angstroem
 Tr[quadrupol]     -3063.159017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126957 eV
 added-field ion interaction         26.591532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10712E+00    rms(broyden)= 0.10712E+00
  rms(prec ) = 0.13927E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1813
  4.9517  3.5769  3.5769  3.2022  2.8122  2.8122  2.1566  2.1566  1.9420  1.9420
  1.7996  1.7996  0.7469  0.7469  1.2655  1.1969  1.1969  1.1414  1.1414  0.9921
  0.9921  0.3829  0.3829  0.6454  0.6454  0.0148  0.0034  0.0007  0.0717  0.2951
  0.2951  0.7105  0.7105  0.8442  0.5817  0.5817  0.6921  0.6921  0.6847  0.1971
  0.2485  0.3616  0.3616  0.4245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.09318334
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.01728900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09573467
  PAW double counting   =     21634.38920648   -21684.28986797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.83640041
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45838543 eV

  energy without entropy =     -476.45838543  energy(sigma->0) =     -476.45838543


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      1.9069: real time      1.9178
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time    132.9551: real time    133.9814
 BZINTS: Fermi energy:   -4.516781;  240.000000 electrons
         Band energy:-0.294074E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      6.5605: real time      6.6007
    MIXING:  cpu time      0.2661: real time      0.2675
    --------------------------------------------
      LOOP:  cpu time    141.7148: real time    142.7939

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.9214768E-02  (-0.2653272E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0825004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253044     -0.701828 electrons x Angstroem
 Tr[quadrupol]     -3063.492791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126418 eV
 added-field ion interaction         26.534962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10729E+00    rms(broyden)= 0.10729E+00
  rms(prec ) = 0.13948E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1811
  4.1937  3.3448  3.3448  3.3585  2.6623  2.6623  2.2512  2.0692  2.0692  1.8948
  1.8948  1.3066  1.2098  1.2098  1.1625  1.1625  0.8162  0.8162  0.8810  0.8810
  0.6454  0.6454  0.7160  0.7160  0.6645  0.6355  0.5860  0.5860  0.4641  0.4641
  0.2767  0.2767  0.1867  0.1867  0.0087  0.0087  0.0004  0.2585  0.3457  0.3806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03715353
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06604221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09556654
  PAW double counting   =     21634.15805744   -21684.05855759
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.74082538
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46760020 eV

  energy without entropy =     -476.46760020  energy(sigma->0) =     -476.46760020


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      1.8939: real time      1.9062
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    127.1663: real time    128.1960
 BZINTS: Fermi energy:   -4.531339;  240.000000 electrons
         Band energy:-0.293983E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0052: real time      0.0053
    CHARGE:  cpu time      6.5814: real time      6.6219
    MIXING:  cpu time      0.2553: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    135.9277: real time    137.0116

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.3139460E-01  (-0.3125711E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0828670 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247150     -0.698526 electrons x Angstroem
 Tr[quadrupol]     -3064.716173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125231 eV
 added-field ion interaction         26.410136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10738E+00    rms(broyden)= 0.10738E+00
  rms(prec ) = 0.13982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1736
  4.1437  3.1557  3.1557  3.4088  2.5350  2.5350  2.2430  2.1369  2.1369  1.8766
  1.8766  1.2693  1.2693  1.5179  0.8565  0.8565  1.2227  1.2227  0.6790  0.6790
  0.2643  0.2643  0.1920  0.1920  0.0003  0.0147  0.0147  0.8635  0.8635  0.4803
  0.4803  0.8009  0.8009  0.6390  0.6390  0.6047  0.6047  0.6375  0.2508  0.3597
  0.3738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91351349
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.88627520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09599761
  PAW double counting   =     21634.44800791   -21684.35126453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.82602155
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49899480 eV

  energy without entropy =     -476.49899480  energy(sigma->0) =     -476.49899480


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      1.8999: real time      1.9094
    SETDIJ:  cpu time      0.0276: real time      0.0277
     EDDAV:  cpu time    117.8163: real time    118.7875
 BZINTS: Fermi energy:   -4.549660;  240.000000 electrons
         Band energy:-0.293987E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      6.5645: real time      6.6050
    MIXING:  cpu time      0.2679: real time      0.2693
    --------------------------------------------
      LOOP:  cpu time    126.5819: real time    127.6047

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.7454887E-02  (-0.2230044E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0828460 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249364     -0.699766 electrons x Angstroem
 Tr[quadrupol]     -3065.329065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125676 eV
 added-field ion interaction         26.457025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10756E+00    rms(broyden)= 0.10756E+00
  rms(prec ) = 0.14010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1725
  4.1419  3.2652  3.2652  3.4726  2.5507  2.5507  2.2460  2.1663  2.1663  1.8814
  1.8814  1.2828  1.2828  1.5182  0.8789  0.8789  1.2366  1.1171  0.8819  0.8819
  0.6446  0.6446  0.7496  0.7496  0.8390  0.8390  0.2931  0.2931  0.1747  0.1747
  0.0005  0.0133  0.0133  0.4811  0.4811  0.6729  0.6729  0.4824  0.4824  0.2478
  0.3961  0.3526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95995753
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.89919687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09423891
  PAW double counting   =     21633.81777896   -21683.72065834
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.86561733
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.50644969 eV

  energy without entropy =     -476.50644969  energy(sigma->0) =     -476.50644969


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      1.8973: real time      1.9066
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time    159.5737: real time    160.8829
 BZINTS: Fermi energy:   -4.583218;  240.000000 electrons
         Band energy:-0.293915E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      6.5956: real time      6.6347
    MIXING:  cpu time      0.2715: real time      0.2729
    --------------------------------------------
      LOOP:  cpu time    168.3668: real time    169.7259

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) :-0.3320064E-01  (-0.2377535E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0834886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232020     -0.690052 electrons x Angstroem
 Tr[quadrupol]     -3065.933560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122211 eV
 added-field ion interaction         26.089748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10791E+00    rms(broyden)= 0.10791E+00
  rms(prec ) = 0.14055E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1683
  4.1663  3.5885  3.0945  3.0945  2.5575  2.5575  2.2301  2.1400  2.1400  1.9363
  1.9363  1.1335  1.1335  1.4783  1.2746  1.2746  1.2936  1.1263  0.8515  0.8515
  0.3465  0.3465  0.8572  0.8572  0.7029  0.7029  0.4419  0.4419  0.5601  0.5601
  0.0140  0.0025  0.0008  0.1943  0.1943  0.7594  0.5983  0.5983  0.6135  0.6135
  0.2841  0.3429  0.3429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.59614612
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.28122504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09609251
  PAW double counting   =     21634.52040896   -21684.42466398
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.15345636
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.53965033 eV

  energy without entropy =     -476.53965033  energy(sigma->0) =     -476.53965033


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      1.8981: real time      1.9075
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    116.6638: real time    117.5611
 BZINTS: Fermi energy:   -4.569505;  240.000000 electrons
         Band energy:-0.293927E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.5540: real time      6.5920
    MIXING:  cpu time      0.2853: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time    125.4293: real time    126.3760

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.6384536E-02  (-0.8340082E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0831817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233641     -0.690960 electrons x Angstroem
 Tr[quadrupol]     -3065.702479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122533 eV
 added-field ion interaction         26.124084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10797E+00    rms(broyden)= 0.10797E+00
  rms(prec ) = 0.14058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1673
  4.1686  3.5702  2.7537  2.7537  2.5555  2.5555  1.9445  1.9445  2.2518  2.0840
  2.0840  1.9650  1.9650  1.2565  1.2565  1.3354  1.2252  1.2252  0.6317  0.6317
  0.7247  0.7247  0.8817  0.8817  0.7527  0.7527  0.3649  0.3649  0.1457  0.1457
  0.0006  0.0148  0.0148  0.7143  0.7143  0.7165  0.5004  0.5004  0.5262  0.5262
  0.2327  0.2327  0.3989  0.3712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.63015953
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.18938183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09604854
  PAW double counting   =     21634.58069517   -21684.48454486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.27328982
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.53326580 eV

  energy without entropy =     -476.53326580  energy(sigma->0) =     -476.53326580


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.9015: real time      1.9104
    SETDIJ:  cpu time      0.0202: real time      0.0202
     EDDAV:  cpu time    120.0267: real time    120.9976
 BZINTS: Fermi energy:   -4.573477;  240.000000 electrons
         Band energy:-0.293933E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.5872: real time      6.6268
    MIXING:  cpu time      0.2636: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    128.8042: real time    129.8250

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.2377134E-02  (-0.8537850E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0831333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.234269     -0.691312 electrons x Angstroem
 Tr[quadrupol]     -3065.635660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122658 eV
 added-field ion interaction         26.137364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10794E+00    rms(broyden)= 0.10794E+00
  rms(prec ) = 0.14053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1611
  3.9247  3.9247  2.1058  2.1058  2.5550  2.2529  2.2529  2.2422  2.2422  1.9970
  1.7959  1.7959  1.5441  1.5441  0.5626  0.5626  0.1228  0.1228  0.0002  0.0171
  0.0284  0.7385  0.7385  1.0535  0.9850  0.9850  0.7996  0.7996  0.8581  0.8581
  0.7732  0.7732  0.3716  0.3716  0.4970  0.4970  0.2860  0.4628  0.4628  0.4322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.64331544
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.14605592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09610705
  PAW double counting   =     21634.67541080   -21684.57899240
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.32772110
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.53088866 eV

  energy without entropy =     -476.53088866  energy(sigma->0) =     -476.53088866


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      1.8978: real time      1.9077
    SETDIJ:  cpu time      0.0290: real time      0.0291
     EDDAV:  cpu time    140.4411: real time    141.5579
 BZINTS: Fermi energy:   -4.589847;  240.000000 electrons
         Band energy:-0.293951E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      6.5519: real time      6.5917
    MIXING:  cpu time      0.2555: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time    149.1805: real time    150.3491

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.1075397E-01  (-0.2094422E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0829492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.237417     -0.693075 electrons x Angstroem
 Tr[quadrupol]     -3065.297349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123284 eV
 added-field ion interaction         26.204035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10781E+00    rms(broyden)= 0.10781E+00
  rms(prec ) = 0.14035E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1787
  3.7202  3.7202  2.5281  2.5281  2.5616  2.3647  2.3647  2.2542  2.2542  2.0456
  1.7926  1.7926  1.5539  1.5539  1.1098  1.1098  0.9067  0.9067  0.5717  0.5717
  0.7151  0.7151  0.8572  0.8572  0.8805  0.8207  0.8207  0.7808  0.7808  0.3190
  0.3190  0.0001  0.0024  0.0169  0.1481  0.1481  0.3148  0.3148  0.4414  0.4414
  0.4237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.70935998
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.02061009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09624660
  PAW double counting   =     21634.75846573   -21684.66186076
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.50878362
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.52013469 eV

  energy without entropy =     -476.52013469  energy(sigma->0) =     -476.52013469


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      1.8959: real time      1.9056
    SETDIJ:  cpu time      0.0326: real time      0.0327
     EDDAV:  cpu time    137.6306: real time    138.7263
 BZINTS: Fermi energy:   -4.573053;  240.000000 electrons
         Band energy:-0.293934E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.5928: real time      6.6317
    MIXING:  cpu time      0.2631: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time    146.4203: real time    147.5661

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1068274E-01  (-0.2164241E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0831436 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.235173     -0.691818 electrons x Angstroem
 Tr[quadrupol]     -3065.676914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122837 eV
 added-field ion interaction         26.156507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10788E+00    rms(broyden)= 0.10788E+00
  rms(prec ) = 0.14049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1905
  3.8561  3.8561  2.6657  2.6657  2.6862  2.3441  2.3441  2.4115  2.2527  2.1141
  1.8062  1.8062  1.5750  1.5750  0.9577  0.9577  1.1259  1.1259  0.5726  0.5726
  0.0816  0.0816  0.0002  0.0206  0.0206  0.4048  0.4048  0.7515  0.7515  0.3272
  0.3272  0.3012  0.8724  0.8724  0.8392  0.8392  0.3868  0.4497  0.8434  0.7008
  0.7008  0.7529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.66227901
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.15255710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09642289
  PAW double counting   =     21634.89783839   -21684.80153173
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.34031635
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.53081742 eV

  energy without entropy =     -476.53081742  energy(sigma->0) =     -476.53081742


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      1.8955: real time      1.9048
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    124.5477: real time    125.5591
 BZINTS: Fermi energy:   -4.588039;  240.000000 electrons
         Band energy:-0.293924E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      6.5465: real time      6.5848
    MIXING:  cpu time      0.2727: real time      0.2746
    --------------------------------------------
      LOOP:  cpu time    133.2943: real time    134.3553

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.5041667E-02  (-0.2071556E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0832113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.234759     -0.691586 electrons x Angstroem
 Tr[quadrupol]     -3065.857781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122755 eV
 added-field ion interaction         26.147749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10805E+00    rms(broyden)= 0.10805E+00
  rms(prec ) = 0.14068E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2003
  3.9508  3.9508  2.7009  2.7009  2.8014  2.5461  2.2692  2.2692  2.2920  2.1186
  1.8797  1.8797  1.5431  1.5431  1.0022  1.0022  0.4767  0.4767  1.1101  1.1101
  0.6731  0.6731  0.0000  0.0021  0.0173  0.1188  0.2644  0.2644  0.3329  0.3329
  0.8514  0.8514  0.8848  0.8848  0.9065  0.6874  0.6874  0.7495  0.7495  0.6617
  0.4977  0.4977  0.4009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.65360320
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.25088658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09653447
  PAW double counting   =     21635.07155333   -21684.97558671
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.23812426
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.53585909 eV

  energy without entropy =     -476.53585909  energy(sigma->0) =     -476.53585909


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      1.8943: real time      1.9037
    SETDIJ:  cpu time      0.0261: real time      0.0263
     EDDAV:  cpu time    141.1060: real time    142.1808
 BZINTS: Fermi energy:   -4.628158;  240.000000 electrons
         Band energy:-0.293887E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.5897: real time      6.6291
    MIXING:  cpu time      0.2837: real time      0.2856
    --------------------------------------------
      LOOP:  cpu time    149.9048: real time    151.0305

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.1775297E-01  (-0.7839107E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0835093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.228453     -0.688054 electrons x Angstroem
 Tr[quadrupol]     -3066.285728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121504 eV
 added-field ion interaction         26.014200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10842E+00    rms(broyden)= 0.10842E+00
  rms(prec ) = 0.14110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1878
  4.1085  4.1085  1.7362  1.7362  2.6343  2.5751  2.5751  2.3479  2.1503  2.1503
  2.0035  2.0035  1.5820  1.5820  1.3508  1.3508  1.3151  0.5155  0.5155  0.2172
  0.2172  0.0003  0.0126  0.0230  0.7688  0.7688  0.5336  0.5336  0.1720  0.3046
  0.3046  0.9233  0.9233  0.7603  0.7603  0.9301  0.9301  0.9659  0.7329  0.7329
  0.7535  0.7900  0.4718  0.3925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.52130512
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.50175863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09695548
  PAW double counting   =     21635.42729637   -21685.33286980
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2938.87158805
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55361206 eV

  energy without entropy =     -476.55361206  energy(sigma->0) =     -476.55361206


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      1.8973: real time      1.9068
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time    137.9024: real time    138.9885
 BZINTS: Fermi energy:   -4.610450;  240.000000 electrons
         Band energy:-0.293838E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      6.5527: real time      6.5928
    MIXING:  cpu time      0.2608: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    146.6384: real time    147.7755

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.2566688E-01  (-0.2097316E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0839644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.221144     -0.683960 electrons x Angstroem
 Tr[quadrupol]     -3067.073324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120063 eV
 added-field ion interaction         25.859424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10895E+00    rms(broyden)= 0.10895E+00
  rms(prec ) = 0.14173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1393
  3.6300  1.8468  1.8468  2.6020  2.4683  2.4683  2.4031  1.6375  1.6375  2.0237
  2.0237  2.0361  1.6519  1.6519  1.4352  1.4352  0.4472  0.4472  0.7751  0.7751
  0.0000  0.0399  0.0399  0.3396  0.3396  0.1905  0.7994  0.7994  0.9256  0.9256
  0.6526  0.6526  0.8315  0.8315  0.3376  0.3820  0.5378  0.5378  0.5824  0.5824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.36796984
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.86496122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09726935
  PAW double counting   =     21636.02832613   -21685.93552214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2938.37940837
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.57927894 eV

  energy without entropy =     -476.57927894  energy(sigma->0) =     -476.57927894


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      1.8338: real time      1.8429
    SETDIJ:  cpu time      0.0226: real time      0.0226
     EDDAV:  cpu time    133.2152: real time    134.3530
 BZINTS: Fermi energy:   -4.430631;  240.000000 electrons
         Band energy:-0.294259E+04;  BLOECHL correction:   -0.014544
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      6.6372: real time      6.6812
    MIXING:  cpu time      0.2516: real time      0.2534
    --------------------------------------------
      LOOP:  cpu time    141.9772: real time    143.1702

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.5374766E+00  (-0.2493674E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9575980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286854     -0.720765 electrons x Angstroem
 Tr[quadrupol]     -3053.643840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133332 eV
 added-field ion interaction         27.250939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92064E+00    rms(broyden)= 0.92063E+00
  rms(prec ) = 0.11457E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1021
  3.7169  1.8777  1.8777  2.6575  2.5773  2.3758  2.3758  2.1443  2.1443  1.2705
  1.2705  1.9689  1.6885  0.4117  0.4117  1.5079  1.4431  1.4431  0.7504  0.7504
  0.0193  0.0193  0.0001  0.3865  0.3865  0.1087  0.7970  0.7970  0.9132  0.9132
  0.2050  0.2575  0.8274  0.8274  0.6132  0.6132  0.6134  0.6134  0.6574  0.4240
  0.5290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.74621609
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.59846030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11420536
  PAW double counting   =     21642.80580759   -21692.70303440
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.58853732
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.11675551 eV

  energy without entropy =     -477.11675551  energy(sigma->0) =     -477.11675551


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      1.8387: real time      1.8478
    SETDIJ:  cpu time      0.0213: real time      0.0214
     EDDAV:  cpu time    123.3193: real time    124.2782
 BZINTS: Fermi energy:   -4.467231;  240.000000 electrons
         Band energy:-0.293958E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0062: real time      0.0063
    CHARGE:  cpu time      6.5505: real time      6.5890
    MIXING:  cpu time      0.2649: real time      0.2667
    --------------------------------------------
      LOOP:  cpu time    132.0013: real time    133.0096

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.6604398E+00  (-0.7163799E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0602551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232230     -0.690170 electrons x Angstroem
 Tr[quadrupol]     -3056.993537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122253 eV
 added-field ion interaction         26.094200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12186E+00    rms(broyden)= 0.12184E+00
  rms(prec ) = 0.12313E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1189
  3.5078  3.5078  2.6026  2.3032  2.3032  2.3809  2.3809  1.9489  1.9489  1.3446
  1.3446  1.9678  1.8232  0.4546  0.4546  1.4817  1.4817  1.3122  0.7537  0.7537
  0.0001  0.0158  0.0333  0.0333  0.4691  0.4691  0.2185  0.2185  0.9246  0.9246
  0.6857  0.6857  0.7953  0.7953  0.3236  0.5671  0.5671  0.7689  0.7689  0.7199
  0.4768  0.4768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.60055641
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.79527582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11610114
  PAW double counting   =     21641.15454788   -21691.05663027
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.58266255
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45631575 eV

  energy without entropy =     -476.45631575  energy(sigma->0) =     -476.45631575


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      1.8833: real time      1.9014
    SETDIJ:  cpu time      0.0175: real time      0.0175
     EDDAV:  cpu time    114.4768: real time    115.3637
 BZINTS: Fermi energy:   -4.460274;  240.000000 electrons
         Band energy:-0.294464E+04;  BLOECHL correction:   -0.016090
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.6484: real time      6.6960
    MIXING:  cpu time      0.2713: real time      0.2730
    --------------------------------------------
      LOOP:  cpu time    123.3142: real time    124.2686

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.9976031E-01  (-0.2748143E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9947327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.323041     -0.741033 electrons x Angstroem
 Tr[quadrupol]     -3064.727189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140936 eV
 added-field ion interaction         28.017243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44994E+00    rms(broyden)= 0.44994E+00
  rms(prec ) = 0.57903E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0997
  3.7384  3.7384  1.9597  1.9597  2.6190  2.2954  2.2954  2.4313  2.3827  0.8622
  1.9391  1.9391  1.1746  1.1746  1.4527  1.4527  1.3128  0.2546  0.7450  0.7450
  0.8685  0.8685  0.7997  0.7997  0.8009  0.8009  0.7323  0.7323  0.3390  0.3390
  0.0001  0.0178  0.0178  0.0122  0.0816  0.2257  0.2257  0.7011  0.4820  0.4820
  0.5290  0.5290  0.4283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.50491580
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.72027480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09097104
  PAW double counting   =     21622.52552856   -21672.42058649
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2944.64367764
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55607606 eV

  energy without entropy =     -476.55607606  energy(sigma->0) =     -476.55607606


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      1.8908: real time      1.9021
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    129.4455: real time    130.4914
 BZINTS: Fermi energy:   -4.423122;  240.000000 electrons
         Band energy:-0.294611E+04;  BLOECHL correction:   -0.017238
       DOS:  cpu time      0.0156: real time      0.0156
    CHARGE:  cpu time      6.6086: real time      6.6476
    MIXING:  cpu time      0.2813: real time      0.2828
    --------------------------------------------
      LOOP:  cpu time    138.2650: real time    139.3628

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.3109980E+00  (-0.6399824E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9511387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347700     -0.754845 electrons x Angstroem
 Tr[quadrupol]     -3064.619098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146239 eV
 added-field ion interaction         28.539440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79418E+00    rms(broyden)= 0.79418E+00
  rms(prec ) = 0.10277E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0775
  3.7975  3.7975  2.5729  2.5729  2.3416  2.3416  1.9558  1.9558  2.2633  1.9234
  1.9234  0.8135  1.1872  1.1872  1.4457  1.4457  1.3093  0.2609  0.7412  0.7412
  0.8735  0.8735  0.7956  0.7956  0.7944  0.7944  0.7437  0.7437  0.7139  0.3307
  0.3307  0.4628  0.4628  0.0338  0.0338  0.0001  0.0139  0.0139  0.0849  0.2381
  0.2381  0.5138  0.5138  0.4324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.02181054
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.08058647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09086118
  PAW double counting   =     21625.29270833   -21675.18981985
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2946.10909520
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.86707402 eV

  energy without entropy =     -476.86707402  energy(sigma->0) =     -476.86707402


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.8903: real time      1.8996
    SETDIJ:  cpu time      0.0229: real time      0.0230
     EDDAV:  cpu time    124.8475: real time    125.8536
 BZINTS: Fermi energy:   -4.425979;  240.000000 electrons
         Band energy:-0.294634E+04;  BLOECHL correction:   -0.017039
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      6.6405: real time      6.6794
    MIXING:  cpu time      0.2599: real time      0.2612
    --------------------------------------------
      LOOP:  cpu time    133.6778: real time    134.7333

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.1360990E-01  (-0.5704949E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9503121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.350745     -0.756550 electrons x Angstroem
 Tr[quadrupol]     -3064.854551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146900 eV
 added-field ion interaction         28.603911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79257E+00    rms(broyden)= 0.79257E+00
  rms(prec ) = 0.10264E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0261
  3.2464  3.2464  2.4718  2.4718  2.3801  2.3801  1.9896  1.9896  0.9036  1.8339
  1.2781  1.2781  1.4861  1.4861  1.2318  1.2318  0.4264  0.9226  0.7394  0.7394
  0.8358  0.8358  0.6866  0.6866  0.6433  0.6433  0.5020  0.5020  0.3589  0.3589
  0.4560  0.2315  0.2315  0.0879  0.0879  0.1075  0.0250  0.0250  0.0001  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.08562016
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291792.90229704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.08846818
  PAW double counting   =     21625.01671420   -21674.91331517
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2946.33570192
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.85346412 eV

  energy without entropy =     -476.85346412  energy(sigma->0) =     -476.85346412


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      1.8917: real time      1.9009
    SETDIJ:  cpu time      0.0265: real time      0.0266
     EDDAV:  cpu time    134.5187: real time    135.5948
 BZINTS: Fermi energy:   -4.411549;  240.000000 electrons
         Band energy:-0.294661E+04;  BLOECHL correction:   -0.019349
       DOS:  cpu time      0.0167: real time      0.0168
    CHARGE:  cpu time      6.6167: real time      6.6575
    MIXING:  cpu time      0.2580: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    143.3287: real time    144.4564

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.1492942E+00  ( 0.2750803E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9458544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.351616     -0.757038 electrons x Angstroem
 Tr[quadrupol]     -3064.053808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147090 eV
 added-field ion interaction         28.622355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82927E+00    rms(broyden)= 0.82927E+00
  rms(prec ) = 0.10740E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0010
  3.2692  3.2692  2.4666  2.4666  2.3390  2.3390  0.8691  1.2905  1.2905  1.8728
  1.8728  1.8458  1.5471  1.5471  0.4904  1.3103  1.1135  1.1135  0.6275  0.6275
  0.6164  0.6164  0.7103  0.7103  0.7089  0.7089  0.6694  0.6694  0.3841  0.3841
  0.4316  0.2502  0.2289  0.0954  0.0954  0.0934  0.0392  0.0297  0.0000  0.0153
  0.0153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.10387406
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291792.79712645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09179480
  PAW double counting   =     21625.66727807   -21675.56100760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2946.61461870
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.00275836 eV

  energy without entropy =     -477.00275836  energy(sigma->0) =     -477.00275836


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      1.8873: real time      1.8981
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    135.3899: real time    136.5063
 BZINTS: Fermi energy:   -4.425947;  240.000000 electrons
         Band energy:-0.294580E+04;  BLOECHL correction:   -0.016908
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.6397: real time      6.6820
    MIXING:  cpu time      0.2572: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    144.2151: real time    145.3865

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.1540840E+00  (-0.6143869E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9552421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.344129     -0.752844 electrons x Angstroem
 Tr[quadrupol]     -3064.479925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145465 eV
 added-field ion interaction         28.463807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78891E+00    rms(broyden)= 0.78891E+00
  rms(prec ) = 0.10196E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9926
  3.7468  2.8734  1.0915  2.5556  2.3719  2.3719  2.3920  1.3957  1.3957  1.8531
  1.8531  1.8489  1.5685  1.5685  1.3211  1.1042  1.1042  0.2853  0.6255  0.6255
  0.6575  0.6575  0.7481  0.7381  0.7381  0.6812  0.6812  0.5801  0.3945  0.3945
  0.4482  0.1297  0.2207  0.2207  0.0988  0.0988  0.1518  0.0367  0.0367  0.0103
  0.0001  0.0121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.94695148
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.30134279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09468116
  PAW double counting   =     21626.67699808   -21676.57080995
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2945.80219984
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.84867440 eV

  energy without entropy =     -476.84867440  energy(sigma->0) =     -476.84867440


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      1.8879: real time      1.9001
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time    130.9587: real time    132.1341
 BZINTS: Fermi energy:   -4.421624;  240.000000 electrons
         Band energy:-0.294722E+04;  BLOECHL correction:   -0.012519
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.6050: real time      6.6525
    MIXING:  cpu time      0.2703: real time      0.2726
    --------------------------------------------
      LOOP:  cpu time    139.7556: real time    140.9932

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.3512256E+00  (-0.1830751E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9077455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.393896     -0.780719 electrons x Angstroem
 Tr[quadrupol]     -3066.468015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156436 eV
 added-field ion interaction         29.517688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93882E+00    rms(broyden)= 0.93882E+00
  rms(prec ) = 0.12197E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9713
  3.7000  2.9807  2.5894  2.3535  2.3535  2.2841  0.9980  1.3831  1.3831  1.8377
  1.8377  1.8422  1.6510  1.6510  1.3087  1.1060  1.1060  0.3031  0.6581  0.6581
  0.6775  0.6775  0.7661  0.7273  0.7273  0.6743  0.6743  0.5513  0.4526  0.3017
  0.3017  0.1810  0.1810  0.2404  0.2404  0.0976  0.0976  0.1334  0.0352  0.0001
  0.0213  0.0103  0.0103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       127.98986167
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.27650288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09235634
  PAW double counting   =     21625.69550306   -21675.58800536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2947.22016030
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.19990002 eV

  energy without entropy =     -477.19990002  energy(sigma->0) =     -477.19990002


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      1.8861: real time      1.8966
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    132.8136: real time    133.8896
 BZINTS: Fermi energy:   -4.386661;  240.000000 electrons
         Band energy:-0.294808E+04;  BLOECHL correction:   -0.011576
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6355: real time      6.6748
    MIXING:  cpu time      0.2765: real time      0.2784
    --------------------------------------------
      LOOP:  cpu time    141.6509: real time    142.7787

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.2845095E+00  ( 0.7056166E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9103471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.404769     -0.786809 electrons x Angstroem
 Tr[quadrupol]     -3065.764835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158886 eV
 added-field ion interaction         29.747957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92678E+00    rms(broyden)= 0.92678E+00
  rms(prec ) = 0.12039E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9824
  3.8895  2.9233  2.0772  2.0772  2.5886  2.3325  2.2714  2.2714  1.8726  1.8726
  1.6035  1.6035  1.5028  1.5028  0.5340  1.0884  1.0884  0.5444  0.5444  0.6651
  0.6651  0.6724  0.6724  0.7462  0.7462  0.6799  0.6799  0.6832  0.4045  0.4045
  0.4506  0.4506  0.2565  0.2565  0.1880  0.1054  0.1054  0.0672  0.0672  0.0352
  0.0001  0.0114  0.0114  0.0143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.21767980
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291792.92991870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09131366
  PAW double counting   =     21624.78444902   -21674.67518780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2948.07979295
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.48440951 eV

  energy without entropy =     -477.48440951  energy(sigma->0) =     -477.48440951


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.8852: real time      1.8964
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time    137.2519: real time    138.3120
 BZINTS: Fermi energy:   -4.371245;  240.000000 electrons
         Band energy:-0.294866E+04;  BLOECHL correction:   -0.008004
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.6269: real time      6.6674
    MIXING:  cpu time      0.2634: real time      0.2651
    --------------------------------------------
      LOOP:  cpu time    146.0636: real time    147.1773

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1732384E+00  ( 0.8926707E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        6.8912085 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.409721     -0.789582 electrons x Angstroem
 Tr[quadrupol]     -3065.147774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160008 eV
 added-field ion interaction         29.852820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10003E+01    rms(broyden)= 0.10003E+01
  rms(prec ) = 0.12999E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9262
  3.5630  2.3309  2.3309  2.5599  2.3608  2.3608  2.0505  1.6533  1.6533  0.7245
  1.6251  1.4101  1.4101  1.2364  1.2364  0.7466  0.7466  0.7646  0.7646  0.6876
  0.6876  0.5192  0.5192  0.4420  0.4420  0.4190  0.3948  0.3948  0.2650  0.2650
  0.1347  0.1347  0.0675  0.0675  0.0364  0.0146  0.0118  0.0118  0.0002  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.32142105
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291792.63195812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09095529
  PAW double counting   =     21624.10934650   -21673.99912980
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2948.65533031
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.65764793 eV

  energy without entropy =     -477.65764793  energy(sigma->0) =     -477.65764793


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.8914: real time      1.9016
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time    134.1498: real time    135.1688
 BZINTS: Fermi energy:   -4.444395;  240.000000 electrons
         Band energy:-0.294482E+04;  BLOECHL correction:   -0.014961
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.6609: real time      6.7027
    MIXING:  cpu time      0.2491: real time      0.2504
    --------------------------------------------
      LOOP:  cpu time    142.9868: real time    144.0592

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.1009864E+01  (-0.9145083E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9783531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.334312     -0.747346 electrons x Angstroem
 Tr[quadrupol]     -3065.296930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143347 eV
 added-field ion interaction         28.255913 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60020E+00    rms(broyden)= 0.60019E+00
  rms(prec ) = 0.76908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9126
  3.0756  2.8038  2.2259  2.2259  2.4751  2.4751  2.2291  1.0794  1.6419  1.6419
  1.6205  1.3900  1.3900  1.2466  1.2466  0.6658  0.6658  0.7637  0.7637  0.7006
  0.7006  0.5275  0.5275  0.4553  0.4553  0.4859  0.3678  0.3678  0.2651  0.2651
  0.2022  0.2022  0.0622  0.0622  0.0458  0.0458  0.0385  0.0069  0.0027  0.0008
  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.74117500
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.88848290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10406223
  PAW double counting   =     21627.44530636   -21677.34113887
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2944.81575280
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.64778353 eV

  energy without entropy =     -476.64778353  energy(sigma->0) =     -476.64778353


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.8818: real time      1.8910
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time    122.8221: real time    123.8419
 BZINTS: Fermi energy:   -4.408980;  240.000000 electrons
         Band energy:-0.294654E+04;  BLOECHL correction:   -0.017240
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.6058: real time      6.6492
    MIXING:  cpu time      0.2629: real time      0.2652
    --------------------------------------------
      LOOP:  cpu time    131.6139: real time    132.6888

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.2230839E+00  (-0.2328361E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9613364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313017     -0.735418 electrons x Angstroem
 Tr[quadrupol]     -3062.715326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138808 eV
 added-field ion interaction         27.804968 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80806E+00    rms(broyden)= 0.80806E+00
  rms(prec ) = 0.10346E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9001
  3.2965  2.2738  2.2738  2.6878  2.6878  2.2630  2.2630  1.0939  1.6950  1.5732
  1.5732  1.3511  1.3511  1.2214  1.2214  0.7080  0.7080  0.8347  0.7085  0.7085
  0.6428  0.6025  0.5291  0.5291  0.4361  0.4361  0.2912  0.2912  0.3615  0.3615
  0.2050  0.2050  0.1438  0.0717  0.0706  0.0706  0.0377  0.0106  0.0084  0.0049
  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.29476811
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291791.95191214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10659015
  PAW double counting   =     21627.65776240   -21677.54968820
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2946.53543523
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.87086744 eV

  energy without entropy =     -476.87086744  energy(sigma->0) =     -476.87086744


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.8797: real time      1.8932
    SETDIJ:  cpu time      0.0277: real time      0.0277
     EDDAV:  cpu time    131.5474: real time    132.6043
 BZINTS: Fermi energy:   -4.349439;  240.000000 electrons
         Band energy:-0.294839E+04;  BLOECHL correction:   -0.019401
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.6544: real time      6.7050
    MIXING:  cpu time      0.2670: real time      0.2688
    --------------------------------------------
      LOOP:  cpu time    140.3930: real time    141.5161

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.5277977E+00  (-0.8095856E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9393656 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.330876     -0.745421 electrons x Angstroem
 Tr[quadrupol]     -3060.117542

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142610 eV
 added-field ion interaction         28.183154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88951E+00    rms(broyden)= 0.88951E+00
  rms(prec ) = 0.11401E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8971
  3.1974  3.1974  1.4884  2.1521  2.1521  2.6068  2.3302  2.3302  1.6055  1.6055
  1.6526  1.3698  1.3698  1.1796  1.1796  0.7211  0.7211  0.8658  0.7156  0.7156
  0.6482  0.5375  0.5375  0.5725  0.4337  0.4337  0.3555  0.3555  0.2516  0.2516
  0.2223  0.2223  0.1606  0.1152  0.1152  0.0467  0.0578  0.0578  0.0371  0.0050
  0.0030  0.0001  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.66915275
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291791.00509784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10815711
  PAW double counting   =     21628.02944259   -21677.91969787
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2948.38766938
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.39866517 eV

  energy without entropy =     -477.39866517  energy(sigma->0) =     -477.39866517


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.8859: real time      1.8958
    SETDIJ:  cpu time      0.0219: real time      0.0220
     EDDAV:  cpu time    117.0938: real time    118.0767
 BZINTS: Fermi energy:   -4.347357;  240.000000 electrons
         Band energy:-0.294896E+04;  BLOECHL correction:   -0.021544
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      6.6498: real time      6.6900
    MIXING:  cpu time      0.2814: real time      0.2831
    --------------------------------------------
      LOOP:  cpu time    125.9499: real time    126.9847

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1126573E+00  (-0.5473517E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9322732 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.343615     -0.752556 electrons x Angstroem
 Tr[quadrupol]     -3060.583238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145353 eV
 added-field ion interaction         28.452927 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96159E+00    rms(broyden)= 0.96159E+00
  rms(prec ) = 0.12398E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8797
  3.2504  3.2504  2.2148  2.2148  2.5878  2.3318  2.3318  1.3398  1.6006  1.6006
  1.6367  1.3706  1.3706  1.1721  1.1721  0.7318  0.7318  0.8291  0.7115  0.7115
  0.7071  0.5494  0.5494  0.4253  0.4253  0.4852  0.3673  0.3673  0.2608  0.2608
  0.1882  0.1882  0.2038  0.2038  0.1648  0.0379  0.0379  0.0402  0.0402  0.0374
  0.0031  0.0031  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.93618287
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291790.80743417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10639782
  PAW double counting   =     21627.05501708   -21676.94447017
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2948.96406335
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.51132246 eV

  energy without entropy =     -477.51132246  energy(sigma->0) =     -477.51132246


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.8742: real time      1.8914
    SETDIJ:  cpu time      0.0220: real time      0.0223
     EDDAV:  cpu time    123.5935: real time    124.5666
 BZINTS: Fermi energy:   -4.437232;  240.000000 electrons
         Band energy:-0.294578E+04;  BLOECHL correction:   -0.017323
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      6.6526: real time      6.6911
    MIXING:  cpu time      0.2577: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    132.4170: real time    133.4475

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.8494518E+00  (-0.6413919E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9703490 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295381     -0.725541 electrons x Angstroem
 Tr[quadrupol]     -3062.586298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135105 eV
 added-field ion interaction         27.431513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69118E+00    rms(broyden)= 0.69118E+00
  rms(prec ) = 0.88287E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  3.0354  3.0354  2.6993  1.1931  1.5553  1.5553  2.0055  1.7796  1.7796  1.5411
  1.2131  1.2131  1.2753  1.2753  0.6930  0.6930  0.2926  0.6634  0.6634  0.5393
  0.4745  0.4745  0.3914  0.3914  0.2663  0.2663  0.2889  0.2889  0.1272  0.1272
  0.0862  0.0436  0.0436  0.0395  0.0395  0.0412  0.0087  0.0060  0.0032  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.92501699
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291792.12455039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10869112
  PAW double counting   =     21629.80306635   -21679.69760218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2945.78353999
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.66187063 eV

  energy without entropy =     -476.66187063  energy(sigma->0) =     -476.66187063


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.8694: real time      1.8786
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    129.5607: real time    130.5619
 BZINTS: Fermi energy:   -4.489860;  240.000000 electrons
         Band energy:-0.294235E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      6.5426: real time      6.5808
    MIXING:  cpu time      0.2551: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    138.2561: real time    139.3066

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1580554E+00  (-0.2698624E+00)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0837287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.201089     -0.672728 electrons x Angstroem
 Tr[quadrupol]     -3065.314153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116152 eV
 added-field ion interaction         25.434730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11242E+00    rms(broyden)= 0.11239E+00
  rms(prec ) = 0.14314E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8248
  3.2903  3.2903  2.6577  1.6244  1.6244  1.1490  2.0935  1.7663  1.7291  1.7291
  1.2246  1.2246  1.2045  1.2045  0.9154  0.9154  0.7415  0.5341  0.5341  0.6104
  0.6104  0.3016  0.4260  0.4260  0.3669  0.3669  0.2251  0.2251  0.1842  0.1842
  0.0842  0.1141  0.0488  0.0488  0.0462  0.0462  0.0182  0.0182  0.0076  0.0030
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.94718764
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.42510815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11316646
  PAW double counting   =     21627.13560386   -21677.02762687
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.35408564
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.50381524 eV

  energy without entropy =     -476.50381524  energy(sigma->0) =     -476.50381524


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      1.8557: real time      1.8649
    SETDIJ:  cpu time      0.0260: real time      0.0261
     EDDAV:  cpu time    114.3594: real time    115.3211
 BZINTS: Fermi energy:   -4.440408;  240.000000 electrons
         Band energy:-0.294306E+04;  BLOECHL correction:   -0.015898
       DOS:  cpu time      0.0149: real time      0.0150
    CHARGE:  cpu time      6.6449: real time      6.6913
    MIXING:  cpu time      0.2601: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    123.1610: real time    124.1803

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1119706E+00  (-0.1042803E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0013916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223813     -0.685455 electrons x Angstroem
 Tr[quadrupol]     -3056.067609

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120588 eV
 added-field ion interaction         25.915947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59514E+00    rms(broyden)= 0.59514E+00
  rms(prec ) = 0.75042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  3.2928  3.2928  2.6391  1.5791  1.5791  1.1508  2.0761  1.7179  1.7179  1.7064
  1.2404  1.2404  1.2126  1.2126  0.7784  0.7784  0.4864  0.6880  0.6880  0.6518
  0.6513  0.6513  0.4345  0.4345  0.2077  0.3507  0.2655  0.2329  0.2329  0.1836
  0.1836  0.1909  0.0710  0.0710  0.0370  0.0367  0.0367  0.0199  0.0029  0.0001
  0.0059  0.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.42396745
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.29763717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10917768
  PAW double counting   =     21634.62346709   -21684.51772795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2943.06408042
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.61578586 eV

  energy without entropy =     -476.61578586  energy(sigma->0) =     -476.61578586


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      1.8578: real time      1.8671
    SETDIJ:  cpu time      0.0234: real time      0.0235
     EDDAV:  cpu time    120.7518: real time    121.7132
 BZINTS: Fermi energy:   -4.360160;  240.000000 electrons
         Band energy:-0.294630E+04;  BLOECHL correction:   -0.018812
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6100: real time      6.6490
    MIXING:  cpu time      0.2750: real time      0.2764
    --------------------------------------------
      LOOP:  cpu time    129.5341: real time    130.5454

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.5529447E+00  (-0.5502582E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9595529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274394     -0.713786 electrons x Angstroem
 Tr[quadrupol]     -3057.371690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130762 eV
 added-field ion interaction         26.987085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82650E+00    rms(broyden)= 0.82649E+00
  rms(prec ) = 0.10568E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  3.0766  3.0766  2.6210  1.6703  1.6703  1.8581  1.7082  1.6616  1.6616  1.1347
  1.1347  1.2514  1.2514  1.2312  1.2312  0.6664  0.6664  0.5607  0.5607  0.6566
  0.6566  0.6527  0.5434  0.5434  0.4454  0.4454  0.3557  0.2961  0.1963  0.1963
  0.1955  0.0799  0.1007  0.0833  0.0833  0.0539  0.0539  0.0471  0.0471  0.0093
  0.0034  0.0001  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.48493203
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291791.67152652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10289339
  PAW double counting   =     21630.05232604   -21679.94448379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2946.29991922
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.16873061 eV

  energy without entropy =     -477.16873061  energy(sigma->0) =     -477.16873061


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      1.8636: real time      1.8738
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time    118.1996: real time    119.1062
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.449659;  239.955175 electrons
         Band energy:-0.294235E+04;  BLOECHL correction:   -0.006784
       DOS:  cpu time      0.0135: real time      0.0135
    CHARGE:  cpu time      6.6219: real time      6.6620
    MIXING:  cpu time      0.2762: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time    126.9958: real time    127.9545

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.6825896E+00  (-0.2058305E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0265939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223637     -0.685357 electrons x Angstroem
 Tr[quadrupol]     -3058.660288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120554 eV
 added-field ion interaction         25.912217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32603E+00    rms(broyden)= 0.32603E+00
  rms(prec ) = 0.41515E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  3.0138  3.0138  2.6041  1.6319  1.6319  1.9268  1.7834  1.6800  1.6800  1.2398
  1.2398  1.2348  1.2348  1.2517  1.2517  0.5662  0.6134  0.6134  0.6507  0.6507
  0.6442  0.2825  0.2825  0.2167  0.5128  0.5128  0.3602  0.3602  0.4063  0.3457
  0.3457  0.2658  0.2658  0.0781  0.0917  0.0745  0.0745  0.0449  0.0449  0.0146
  0.0083  0.0026  0.0026  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.42027272
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.67325707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10953835
  PAW double counting   =     21632.66364960   -21682.56065855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.55273350
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48614098 eV

  energy without entropy =     -476.48614098  energy(sigma->0) =     -476.48614098


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.8575: real time      1.8668
    SETDIJ:  cpu time      0.0217: real time      0.0217
     EDDAV:  cpu time    121.1974: real time    122.1405
 BZINTS: Fermi energy:   -4.454625;  240.000000 electrons
         Band energy:-0.294278E+04;  BLOECHL correction:   -0.002136
       DOS:  cpu time      0.0167: real time      0.0168
    CHARGE:  cpu time      6.5621: real time      6.6200
    MIXING:  cpu time      0.2595: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    129.9150: real time    130.9268

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.2599762E-01  (-0.5181006E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0559886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.225408     -0.686349 electrons x Angstroem
 Tr[quadrupol]     -3060.160714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120903 eV
 added-field ion interaction         25.949721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10385E+00    rms(broyden)= 0.10384E+00
  rms(prec ) = 0.10724E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8338
  4.7687  2.7902  2.7902  2.5060  1.8308  1.8308  1.5152  1.5152  1.0713  1.0713
  0.6813  0.6813  1.0882  1.0882  0.9532  0.9532  0.6789  0.6789  0.4983  0.4983
  0.4916  0.4916  0.2112  0.4490  0.4490  0.4655  0.1463  0.3311  0.2039  0.2039
  0.1188  0.1188  0.0437  0.0556  0.0326  0.0326  0.0083  0.0061  0.0008  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.45742693
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.45691453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10862650
  PAW double counting   =     21632.33549132   -21682.23535970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.77646135
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46014336 eV

  energy without entropy =     -476.46014336  energy(sigma->0) =     -476.46014336


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.8599: real time      1.8720
    SETDIJ:  cpu time      0.0217: real time      0.0217
     EDDAV:  cpu time    136.4744: real time    137.6265
 BZINTS: Fermi energy:   -4.578638;  240.000000 electrons
         Band energy:-0.293859E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      6.5707: real time      6.6239
    MIXING:  cpu time      0.2488: real time      0.2506
    --------------------------------------------
      LOOP:  cpu time    145.1812: real time    146.4004

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.9398609E-01  ( 0.7840572E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0837335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.182871     -0.662524 electrons x Angstroem
 Tr[quadrupol]     -3063.956395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112655 eV
 added-field ion interaction         25.048953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10843E+00    rms(broyden)= 0.10842E+00
  rms(prec ) = 0.14051E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8443
  4.5458  2.8284  2.8284  2.7187  2.0837  2.0837  1.6084  1.6084  1.1757  1.1757
  1.1088  1.1088  0.7001  0.7001  0.7443  0.7443  0.9197  0.9197  0.5508  0.5508
  0.4725  0.4725  0.4557  0.4557  0.3715  0.2880  0.2387  0.2387  0.1739  0.1492
  0.1492  0.1669  0.0803  0.0803  0.0368  0.0368  0.0261  0.0084  0.0060  0.0060
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       123.56490727
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.83005884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10830647
  PAW double counting   =     21639.23860756   -21689.15224084
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2938.59069853
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55412945 eV

  energy without entropy =     -476.55412945  energy(sigma->0) =     -476.55412945


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.8328: real time      1.8507
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time    141.2897: real time    142.4074
 BZINTS: Fermi energy:   -4.424912;  240.000000 electrons
         Band energy:-0.294227E+04;  BLOECHL correction:   -0.011629
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.6122: real time      6.6599
    MIXING:  cpu time      0.2615: real time      0.2629
    --------------------------------------------
      LOOP:  cpu time    150.0294: real time    151.2142

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) :-0.1707535E+00  (-0.9672458E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9885153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233165     -0.690694 electrons x Angstroem
 Tr[quadrupol]     -3054.735361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122438 eV
 added-field ion interaction         26.114001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70919E+00    rms(broyden)= 0.70918E+00
  rms(prec ) = 0.89253E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8448
  4.6700  2.8766  2.8766  2.7059  2.1613  2.1613  1.4546  1.4546  1.2855  1.2855
  1.1263  1.0908  1.0908  0.7062  0.7062  0.8335  0.8335  0.7725  0.5240  0.5240
  0.4808  0.4808  0.5017  0.5017  0.4315  0.1859  0.1859  0.1790  0.3102  0.2675
  0.2675  0.1756  0.1666  0.0581  0.0581  0.0297  0.0297  0.0191  0.0050  0.0033
  0.0033  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.62017155
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.38243176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10719081
  PAW double counting   =     21638.76302756   -21688.66504050
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.27484810
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.72488298 eV

  energy without entropy =     -476.72488298  energy(sigma->0) =     -476.72488298


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.8494: real time      1.8585
    SETDIJ:  cpu time      0.0246: real time      0.0247
     EDDAV:  cpu time    116.4526: real time    117.4404
 BZINTS: Fermi energy:   -4.433169;  240.000000 electrons
         Band energy:-0.294295E+04;  BLOECHL correction:   -0.014706
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      6.6579: real time      6.7025
    MIXING:  cpu time      0.2663: real time      0.2677
    --------------------------------------------
      LOOP:  cpu time    125.2675: real time    126.3105

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.5673764E-01  (-0.6526178E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9925127 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239827     -0.694425 electrons x Angstroem
 Tr[quadrupol]     -3056.629513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123765 eV
 added-field ion interaction         26.255065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66097E+00    rms(broyden)= 0.66097E+00
  rms(prec ) = 0.83998E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8537
  4.8925  2.9383  2.9383  2.7343  2.1194  2.1194  1.4659  1.4659  1.2924  1.2924
  0.8152  0.8152  1.1615  1.0527  1.0527  0.9054  0.9054  0.7815  0.5801  0.5801
  0.3834  0.3834  0.5463  0.4826  0.4826  0.1795  0.1679  0.1679  0.4245  0.3111
  0.3111  0.2651  0.2651  0.1715  0.0840  0.0840  0.0276  0.0276  0.0133  0.0133
  0.0091  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.75990933
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.78638513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10095015
  PAW double counting   =     21634.44390504   -21684.34690556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.94666663
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.66814533 eV

  energy without entropy =     -476.66814533  energy(sigma->0) =     -476.66814533


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.8537: real time      1.8631
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time    124.1357: real time    125.0946
 BZINTS: Fermi energy:   -4.445503;  240.000000 electrons
         Band energy:-0.294212E+04;  BLOECHL correction:   -0.007189
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      6.6056: real time      6.6436
    MIXING:  cpu time      0.2815: real time      0.2833
    --------------------------------------------
      LOOP:  cpu time    132.9164: real time    133.9246

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1444763E+00  (-0.1628845E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0180599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241212     -0.695201 electrons x Angstroem
 Tr[quadrupol]     -3058.759708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124042 eV
 added-field ion interaction         26.284409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41988E+00    rms(broyden)= 0.41988E+00
  rms(prec ) = 0.53418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  3.8254  3.8254  2.5619  2.5337  2.0756  2.0756  1.4900  1.4900  1.2475  1.2475
  1.2159  1.2159  0.9116  0.9116  1.1596  1.0383  1.0383  0.7686  0.5518  0.5518
  0.4924  0.4924  0.5653  0.4988  0.4988  0.2216  0.2216  0.4074  0.3387  0.1108
  0.2340  0.2340  0.1824  0.1824  0.1827  0.0992  0.0992  0.0206  0.0206  0.0202
  0.0202  0.0135  0.0002  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.78897634
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.49614041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10045456
  PAW double counting   =     21635.31563516   -21685.22145438
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.11818782
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.52366908 eV

  energy without entropy =     -476.52366908  energy(sigma->0) =     -476.52366908


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.8444: real time      1.8534
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    117.7039: real time    118.6736
 BZINTS: Fermi energy:   -4.451426;  240.000000 electrons
         Band energy:-0.294210E+04;  BLOECHL correction:   -0.008480
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6439: real time      6.6844
    MIXING:  cpu time      0.2580: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time    126.4894: real time    127.5107

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.5965440E-02  (-0.2265344E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0127857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251166     -0.700776 electrons x Angstroem
 Tr[quadrupol]     -3058.483962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126039 eV
 added-field ion interaction         26.495186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44633E+00    rms(broyden)= 0.44633E+00
  rms(prec ) = 0.56473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7583
  3.0532  2.6210  2.1789  2.1789  1.9912  1.5943  1.5943  1.4013  1.4013  1.3351
  1.1609  1.1609  0.8449  0.8449  0.3682  0.3682  0.7403  0.6411  0.6411  0.4568
  0.4568  0.4521  0.4521  0.4575  0.4575  0.1774  0.1774  0.2346  0.2346  0.2400
  0.1012  0.0916  0.0916  0.0363  0.0363  0.0245  0.0245  0.0029  0.0022  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99775592
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.72746656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10045638
  PAW double counting   =     21639.87567081   -21689.78453009
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.09856844
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.52963452 eV

  energy without entropy =     -476.52963452  energy(sigma->0) =     -476.52963452


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.8503: real time      1.8609
    SETDIJ:  cpu time      0.0227: real time      0.0230
     EDDAV:  cpu time    119.5341: real time    120.5488
 BZINTS: Fermi energy:   -4.447624;  240.000000 electrons
         Band energy:-0.294258E+04;  BLOECHL correction:   -0.006439
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.6008: real time      6.6410
    MIXING:  cpu time      0.2527: real time      0.2540
    --------------------------------------------
      LOOP:  cpu time    128.2777: real time    129.3449

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.4546009E-01  (-0.2815669E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0258699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262033     -0.706862 electrons x Angstroem
 Tr[quadrupol]     -3060.797177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128238 eV
 added-field ion interaction         26.725304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29897E+00    rms(broyden)= 0.29897E+00
  rms(prec ) = 0.38214E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  3.0783  2.6817  2.1762  2.1762  2.0120  2.0120  1.7999  1.3244  1.3244  1.3768
  1.2602  1.2602  0.7334  0.8739  0.8739  0.7289  0.6175  0.6175  0.5637  0.5637
  0.2148  0.2148  0.1773  0.1773  0.3675  0.3675  0.2901  0.2901  0.4240  0.3867
  0.3125  0.3125  0.1442  0.0613  0.0287  0.0287  0.0133  0.0047  0.0047  0.0039
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.22567490
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.42917727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09853911
  PAW double counting   =     21638.07880313   -21687.98390572
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.58115603
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48417442 eV

  energy without entropy =     -476.48417442  energy(sigma->0) =     -476.48417442


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.8549: real time      1.8641
    SETDIJ:  cpu time      0.0215: real time      0.0215
     EDDAV:  cpu time    131.5825: real time    132.5918
 BZINTS: Fermi energy:   -4.439474;  240.000000 electrons
         Band energy:-0.294333E+04;  BLOECHL correction:   -0.011446
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      6.6321: real time      6.6863
    MIXING:  cpu time      0.2570: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    140.3653: real time    141.4397

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.1738133E+00  ( 0.3229098E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9713365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.279258     -0.716510 electrons x Angstroem
 Tr[quadrupol]     -3060.209692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131762 eV
 added-field ion interaction         27.090075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70939E+00    rms(broyden)= 0.70939E+00
  rms(prec ) = 0.89519E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  3.0771  2.6833  2.4331  2.4331  1.8731  1.8731  1.8559  0.8908  1.3526  1.3526
  1.2841  1.2841  1.2618  0.7523  0.7523  0.8515  0.8515  0.9275  0.5768  0.5768
  0.5765  0.2201  0.1987  0.1987  0.4483  0.4483  0.2981  0.2981  0.3344  0.3126
  0.3126  0.1273  0.1273  0.0935  0.0935  0.0277  0.0277  0.0152  0.0152  0.0129
  0.0016  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.58692170
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.22127024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09912256
  PAW double counting   =     21637.14704257   -21687.04727377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2943.32957799
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.65798771 eV

  energy without entropy =     -476.65798771  energy(sigma->0) =     -476.65798771


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.8604: real time      1.8705
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time    129.0455: real time    130.0927
 BZINTS: Fermi energy:   -4.413643;  240.000000 electrons
         Band energy:-0.294430E+04;  BLOECHL correction:   -0.018355
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.5977: real time      6.6500
    MIXING:  cpu time      0.2709: real time      0.2722
    --------------------------------------------
      LOOP:  cpu time    137.8081: real time    138.9191

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.3255020E+00  ( 0.3989451E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9512615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303838     -0.730277 electrons x Angstroem
 Tr[quadrupol]     -3060.014499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136874 eV
 added-field ion interaction         27.610592 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87168E+00    rms(broyden)= 0.87168E+00
  rms(prec ) = 0.11081E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  3.0236  2.6818  2.1422  2.1422  2.0986  2.0986  1.0343  1.8368  1.3378  1.3378
  1.3201  1.3201  1.2223  0.7259  0.7259  0.8240  0.8240  0.9265  0.3743  0.3743
  0.6742  0.5550  0.5550  0.3326  0.3326  0.4134  0.4134  0.3545  0.3545  0.2489
  0.1284  0.1792  0.1425  0.0654  0.0654  0.0686  0.0248  0.0248  0.0264  0.0264
  0.0017  0.0008  0.0102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.10232641
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.09690058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10057487
  PAW double counting   =     21637.25332627   -21687.15068897
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2944.29917517
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.98348970 eV

  energy without entropy =     -476.98348970  energy(sigma->0) =     -476.98348970


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.8648: real time      1.8743
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time    118.5172: real time    119.4855
 BZINTS: Fermi energy:   -4.435622;  240.000000 electrons
         Band energy:-0.294335E+04;  BLOECHL correction:   -0.013937
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6331: real time      6.6714
    MIXING:  cpu time      0.2770: real time      0.2804
    --------------------------------------------
      LOOP:  cpu time    127.3302: real time    128.3497

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.2191553E+00  ( 0.4126743E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9603959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299596     -0.727901 electrons x Angstroem
 Tr[quadrupol]     -3061.189714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135985 eV
 added-field ion interaction         27.520756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75834E+00    rms(broyden)= 0.75834E+00
  rms(prec ) = 0.95698E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  3.1296  2.6596  2.2247  2.2247  1.7483  1.7483  1.7787  1.0459  1.5482  1.5482
  1.3089  1.3089  1.2202  0.8969  0.8291  0.8291  0.7307  0.7307  0.7174  0.5430
  0.5430  0.3876  0.3876  0.4325  0.4325  0.3523  0.3523  0.1695  0.1695  0.2052
  0.2052  0.2426  0.1932  0.1137  0.1137  0.0791  0.0685  0.0241  0.0241  0.0160
  0.0071  0.0071  0.0008  0.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.01338018
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.73601902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10001605
  PAW double counting   =     21637.62825717   -21687.52681293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2943.35020334
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.76433442 eV

  energy without entropy =     -476.76433442  energy(sigma->0) =     -476.76433442


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      1.8651: real time      1.8786
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time    122.9669: real time    124.0022
 BZINTS: Fermi energy:   -4.432076;  240.000000 electrons
         Band energy:-0.294351E+04;  BLOECHL correction:   -0.015486
       DOS:  cpu time      0.0167: real time      0.0167
    CHARGE:  cpu time      6.6143: real time      6.6554
    MIXING:  cpu time      0.2590: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    131.7413: real time    132.8327

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.5735040E-01  (-0.1575105E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9554204 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306558     -0.731801 electrons x Angstroem
 Tr[quadrupol]     -3061.460595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137446 eV
 added-field ion interaction         27.668190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79616E+00    rms(broyden)= 0.79616E+00
  rms(prec ) = 0.10078E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7268
  3.0158  2.4103  2.2154  2.2154  1.7713  1.7713  1.5057  1.5057  1.2461  1.0525
  1.0525  0.5260  0.5260  0.6336  0.6336  0.7263  0.7263  0.6747  0.6747  0.6249
  0.5929  0.5929  0.4570  0.3133  0.3133  0.2266  0.2266  0.1744  0.1462  0.1051
  0.1051  0.0946  0.0946  0.0582  0.0239  0.0239  0.0032  0.0042  0.0042  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.15935285
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.77796772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09952472
  PAW double counting   =     21637.32243679   -21687.22029035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2943.51178857
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.82168482 eV

  energy without entropy =     -476.82168482  energy(sigma->0) =     -476.82168482


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.8643: real time      1.8737
    SETDIJ:  cpu time      0.0233: real time      0.0233
     EDDAV:  cpu time    134.4574: real time    135.5520
 BZINTS: Fermi energy:   -4.456353;  240.000000 electrons
         Band energy:-0.294247E+04;  BLOECHL correction:   -0.010155
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      6.6357: real time      6.6785
    MIXING:  cpu time      0.2496: real time      0.2509
    --------------------------------------------
      LOOP:  cpu time    143.2470: real time    144.3954

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.2876076E+00  (-0.1229604E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0013053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283206     -0.718721 electrons x Angstroem
 Tr[quadrupol]     -3061.944416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132577 eV
 added-field ion interaction         27.173676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43836E+00    rms(broyden)= 0.43836E+00
  rms(prec ) = 0.55139E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  3.0343  2.4231  2.1350  2.1350  1.9417  1.9417  1.5680  1.5680  1.4031  0.6829
  0.9872  0.9872  0.6440  0.6440  0.7381  0.7381  0.6924  0.6924  0.6321  0.6321
  0.6196  0.3026  0.3026  0.4741  0.3290  0.3290  0.2812  0.2812  0.1676  0.1161
  0.1161  0.0927  0.0927  0.0577  0.0283  0.0283  0.0220  0.0220  0.0057  0.0057
  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.66970792
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.04129633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10001937
  PAW double counting   =     21637.56707803   -21687.46799355
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.46864009
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.53407718 eV

  energy without entropy =     -476.53407718  energy(sigma->0) =     -476.53407718


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.8432: real time      1.8522
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    142.0940: real time    143.2085
 BZINTS: Fermi energy:   -4.348818;  240.000000 electrons
         Band energy:-0.294585E+04;  BLOECHL correction:   -0.018307
       DOS:  cpu time      0.0168: real time      0.0170
    CHARGE:  cpu time      6.6133: real time      6.6588
    MIXING:  cpu time      0.2605: real time      0.2621
    --------------------------------------------
      LOOP:  cpu time    150.8537: real time    152.0246

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) :-0.8541745E+00  (-0.1734954E+00)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9466554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.305597     -0.731262 electrons x Angstroem
 Tr[quadrupol]     -3057.383669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137244 eV
 added-field ion interaction         27.647832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88053E+00    rms(broyden)= 0.88053E+00
  rms(prec ) = 0.11211E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7360
  3.1974  2.3197  2.2224  2.2224  1.9155  1.9155  1.5231  1.5231  1.3927  0.7501
  0.7501  0.8762  0.8762  0.9711  0.9711  0.6689  0.6689  0.5872  0.5872  0.6601
  0.6339  0.6339  0.4819  0.2862  0.2862  0.3301  0.3301  0.1529  0.1529  0.2389
  0.2131  0.2131  0.1093  0.0596  0.0596  0.0657  0.0248  0.0248  0.0035  0.0040
  0.0040  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.13919744
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291792.99552426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09994225
  PAW double counting   =     21636.49028653   -21686.38357896
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2945.84562212
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.38825166 eV

  energy without entropy =     -477.38825166  energy(sigma->0) =     -477.38825166


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.8403: real time      1.8509
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    128.6259: real time    129.6954
 BZINTS: Fermi energy:   -4.409052;  240.000000 electrons
         Band energy:-0.294405E+04;  BLOECHL correction:   -0.017558
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.6271: real time      6.6736
    MIXING:  cpu time      0.2659: real time      0.2677
    --------------------------------------------
      LOOP:  cpu time    137.3982: real time    138.5268

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.4457939E+00  ( 0.2592980E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9630862 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281294     -0.717651 electrons x Angstroem
 Tr[quadrupol]     -3057.895537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132182 eV
 added-field ion interaction         27.133192 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84133E+00    rms(broyden)= 0.84133E+00
  rms(prec ) = 0.10700E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7339
  3.2775  2.4211  2.0803  2.0803  1.9426  1.9426  0.9422  1.3981  1.3981  1.3464
  0.9537  0.9537  0.9455  0.9455  0.6415  0.6415  0.7532  0.6011  0.6011  0.6285
  0.6285  0.6190  0.6190  0.4846  0.2876  0.2876  0.3825  0.3178  0.3178  0.2075
  0.2075  0.1683  0.1683  0.1009  0.1009  0.0697  0.0327  0.0327  0.0171  0.0020
  0.0020  0.0039  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.62961908
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.83655071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10415608
  PAW double counting   =     21638.29543850   -21688.19324289
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2944.04892529
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.94245776 eV

  energy without entropy =     -476.94245776  energy(sigma->0) =     -476.94245776


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.8463: real time      1.8561
    SETDIJ:  cpu time      0.0233: real time      0.0233
     EDDAV:  cpu time    131.5915: real time    132.6082
 BZINTS: Fermi energy:   -4.449047;  240.000000 electrons
         Band energy:-0.294275E+04;  BLOECHL correction:   -0.010128
       DOS:  cpu time      0.0172: real time      0.0172
    CHARGE:  cpu time      6.6094: real time      6.6579
    MIXING:  cpu time      0.2789: real time      0.2806
    --------------------------------------------
      LOOP:  cpu time    140.3665: real time    141.4434

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.3201362E+00  ( 0.1104270E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9816748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275141     -0.714204 electrons x Angstroem
 Tr[quadrupol]     -3059.400909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130916 eV
 added-field ion interaction         27.002896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63077E+00    rms(broyden)= 0.63077E+00
  rms(prec ) = 0.79294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  3.4048  2.4213  2.0992  2.0992  1.5119  1.5119  1.6863  1.6863  1.4278  1.4278
  1.3486  1.0162  1.0162  0.9396  0.9396  0.9193  0.6157  0.6157  0.6724  0.6118
  0.6118  0.4154  0.4154  0.5070  0.5070  0.1552  0.1552  0.3556  0.3556  0.3205
  0.3205  0.1645  0.1645  0.1929  0.1929  0.0543  0.0543  0.0399  0.0357  0.0261
  0.0074  0.0018  0.0036  0.0036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.50058947
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.67947647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10294272
  PAW double counting   =     21639.40629623   -21689.30813286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.75158812
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.62232157 eV

  energy without entropy =     -476.62232157  energy(sigma->0) =     -476.62232157


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.8489: real time      1.8598
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time    132.8150: real time    133.8925
 BZINTS: Fermi energy:   -4.384108;  240.000000 electrons
         Band energy:-0.294515E+04;  BLOECHL correction:   -0.015245
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.6217: real time      6.6688
    MIXING:  cpu time      0.2564: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    141.5795: real time    142.7170

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.6330700E+00  (-0.3049836E-01)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9410832 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313911     -0.735919 electrons x Angstroem
 Tr[quadrupol]     -3057.989303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138998 eV
 added-field ion interaction         27.823910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90394E+00    rms(broyden)= 0.90393E+00
  rms(prec ) = 0.11496E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  3.5993  2.5109  1.8125  1.8125  1.3129  1.3129  1.6674  1.2770  1.2770  0.8096
  0.8096  0.9815  0.9480  0.9480  0.5234  0.5234  0.5926  0.5926  0.5537  0.5537
  0.4827  0.4827  0.3252  0.3252  0.3464  0.2919  0.1447  0.1447  0.1558  0.1558
  0.0810  0.0540  0.0540  0.0646  0.0391  0.0154  0.0132  0.0058  0.0017  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.31352135
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.72440706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10246112
  PAW double counting   =     21638.95031526   -21688.84991952
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2945.15441018
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.25539156 eV

  energy without entropy =     -477.25539156  energy(sigma->0) =     -477.25539156


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.8407: real time      1.8498
    SETDIJ:  cpu time      0.0291: real time      0.0292
     EDDAV:  cpu time    116.1883: real time    117.1245
 BZINTS: Fermi energy:   -4.402602;  240.000000 electrons
         Band energy:-0.294431E+04;  BLOECHL correction:   -0.017757
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time      6.6040: real time      6.6443
    MIXING:  cpu time      0.2531: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time    124.9322: real time    125.9198

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1611184E+00  (-0.3426223E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9523886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306589     -0.731819 electrons x Angstroem
 Tr[quadrupol]     -3058.456809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137453 eV
 added-field ion interaction         27.668859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88015E+00    rms(broyden)= 0.88015E+00
  rms(prec ) = 0.11162E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  3.7330  2.5311  1.7345  1.7345  1.8254  1.8254  1.6700  1.2259  1.2259  0.5776
  0.5776  1.0071  0.9679  0.9679  0.6235  0.6235  0.5563  0.5563  0.6092  0.6092
  0.5517  0.5517  0.3913  0.3913  0.3594  0.3594  0.1500  0.1500  0.2338  0.1639
  0.0924  0.0866  0.0866  0.0878  0.0527  0.0246  0.0246  0.0108  0.0006  0.0024
  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.16001523
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.25552487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10367591
  PAW double counting   =     21637.69280941   -21687.59119956
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2944.31109672
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.09427314 eV

  energy without entropy =     -477.09427314  energy(sigma->0) =     -477.09427314


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.8391: real time      1.8480
    SETDIJ:  cpu time      0.0260: real time      0.0261
     EDDAV:  cpu time    134.9137: real time    135.9709
 BZINTS: Fermi energy:   -4.374429;  240.000000 electrons
         Band energy:-0.294547E+04;  BLOECHL correction:   -0.011647
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6355: real time      6.6744
    MIXING:  cpu time      0.2561: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time    143.6872: real time    144.7937

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.3188111E+00  ( 0.2110787E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9169976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.321044     -0.739914 electrons x Angstroem
 Tr[quadrupol]     -3057.803862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140511 eV
 added-field ion interaction         27.974949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97054E+00    rms(broyden)= 0.97054E+00
  rms(prec ) = 0.12369E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  3.7936  2.5455  1.8646  1.8646  1.8249  1.8022  1.8022  1.4099  1.2366  1.2366
  0.9937  0.9937  0.7079  0.7051  0.7051  0.4761  0.4761  0.6215  0.6215  0.3041
  0.5403  0.5403  0.4505  0.4505  0.1632  0.1632  0.3174  0.3174  0.3096  0.2247
  0.2247  0.0931  0.1175  0.1175  0.0513  0.0513  0.0149  0.0149  0.0206  0.0035
  0.0035  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.46304690
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.71752962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10205379
  PAW double counting   =     21636.89176624   -21686.78814463
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2945.47132442
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.41308428 eV

  energy without entropy =     -477.41308428  energy(sigma->0) =     -477.41308428


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      1.8396: real time      1.8494
    SETDIJ:  cpu time      0.0246: real time      0.0247
     EDDAV:  cpu time    116.6052: real time    117.5008
 BZINTS: Fermi energy:   -4.381384;  240.000000 electrons
         Band energy:-0.294539E+04;  BLOECHL correction:   -0.017251
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.6183: real time      6.6609
    MIXING:  cpu time      0.2684: real time      0.2703
    --------------------------------------------
      LOOP:  cpu time    125.3725: real time    126.3225

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1747906E+00  (-0.8757566E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9450958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.307917     -0.732562 electrons x Angstroem
 Tr[quadrupol]     -3057.613007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137732 eV
 added-field ion interaction         27.696972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89132E+00    rms(broyden)= 0.89132E+00
  rms(prec ) = 0.11337E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  3.7054  2.5758  1.8511  1.8511  1.8115  1.8115  1.7306  1.4179  1.2167  1.2167
  1.0250  1.0250  0.5203  0.7483  0.7483  0.5500  0.5500  0.7136  0.5685  0.5685
  0.5006  0.5006  0.4272  0.4272  0.3584  0.3584  0.3487  0.2892  0.2892  0.1469
  0.1469  0.1988  0.1988  0.1121  0.0625  0.0625  0.0351  0.0351  0.0334  0.0142
  0.0051  0.0003  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.18784842
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.34409674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09874705
  PAW double counting   =     21636.37785180   -21686.27463467
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2945.39105705
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.23829373 eV

  energy without entropy =     -477.23829373  energy(sigma->0) =     -477.23829373


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      1.8408: real time      1.8535
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time    135.7747: real time    136.8500
 BZINTS: Fermi energy:   -4.423764;  240.000000 electrons
         Band energy:-0.294435E+04;  BLOECHL correction:   -0.016790
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      6.6194: real time      6.6676
    MIXING:  cpu time      0.2732: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time    144.5441: real time    145.6826

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.3668759E+00  ( 0.1743223E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9622620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286629     -0.720639 electrons x Angstroem
 Tr[quadrupol]     -3058.091618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133285 eV
 added-field ion interaction         27.246172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82402E+00    rms(broyden)= 0.82402E+00
  rms(prec ) = 0.10447E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  3.7280  2.5727  1.9732  1.9732  1.8212  1.8212  1.7410  1.4829  1.2105  1.2105
  1.0251  0.8056  0.8056  0.5578  0.9001  0.8125  0.8125  0.7283  0.6087  0.6087
  0.4750  0.4750  0.3926  0.3926  0.3984  0.3984  0.2800  0.2800  0.3493  0.3163
  0.3163  0.1866  0.0959  0.0959  0.0859  0.1103  0.1103  0.0642  0.0430  0.0341
  0.0110  0.0022  0.0020  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.74149544
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.56611063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09745125
  PAW double counting   =     21636.25661619   -21686.15491711
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2944.35300047
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.87141787 eV

  energy without entropy =     -476.87141787  energy(sigma->0) =     -476.87141787


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      1.8380: real time      1.8493
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time    127.7967: real time    128.8328
 BZINTS: Fermi energy:   -4.425199;  240.000000 electrons
         Band energy:-0.294426E+04;  BLOECHL correction:   -0.016514
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      6.6164: real time      6.6554
    MIXING:  cpu time      0.2563: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    136.5445: real time    137.6326

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1824207E-01  (-0.2777473E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9651051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.285874     -0.720216 electrons x Angstroem
 Tr[quadrupol]     -3058.167148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133129 eV
 added-field ion interaction         27.230178 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81192E+00    rms(broyden)= 0.81192E+00
  rms(prec ) = 0.10288E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  1.9984  1.9984  2.1122  1.8822  1.8822  1.7439  1.2347  0.6676  1.0740  1.0740
  0.8019  0.8019  0.8378  0.8378  0.5275  0.5275  0.6009  0.5363  0.5203  0.5203
  0.4591  0.4591  0.3725  0.3725  0.2616  0.2616  0.1212  0.1299  0.1299  0.1383
  0.1238  0.1238  0.0543  0.0332  0.0332  0.0193  0.0193  0.0002  0.0045  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.72565812
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291793.62098145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09751666
  PAW double counting   =     21636.24299809   -21686.14143985
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2944.26397484
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.85317580 eV

  energy without entropy =     -476.85317580  energy(sigma->0) =     -476.85317580


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      1.8389: real time      1.8486
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time    143.2387: real time    144.3679
 BZINTS: Fermi energy:   -4.511080;  240.000000 electrons
         Band energy:-0.294073E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      6.5673: real time      6.6145
    MIXING:  cpu time      0.2462: real time      0.2476
    --------------------------------------------
      LOOP:  cpu time    151.9204: real time    153.1081

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) : 0.3946909E+00  (-0.1999839E+00)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0834142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236467     -0.692543 electrons x Angstroem
 Tr[quadrupol]     -3062.201062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123095 eV
 added-field ion interaction         26.183914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10978E+00    rms(broyden)= 0.10974E+00
  rms(prec ) = 0.14105E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  1.8026  1.8026  2.0403  1.8922  1.8922  1.7774  1.5447  0.7779  0.9657  0.9657
  1.0717  1.0717  0.8501  0.8501  0.6432  0.4924  0.4924  0.5617  0.5617  0.4044
  0.4044  0.4615  0.4615  0.4207  0.3231  0.3231  0.1878  0.1878  0.1186  0.1364
  0.1364  0.1216  0.1216  0.0635  0.0310  0.0310  0.0202  0.0202  0.0048  0.0017
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.68942846
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.71752305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09917025
  PAW double counting   =     21638.08295481   -21687.99087684
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.72868598
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45848489 eV

  energy without entropy =     -476.45848489  energy(sigma->0) =     -476.45848489


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      1.8174: real time      1.8271
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    117.7970: real time    118.7693
 BZINTS: Fermi energy:   -4.466313;  240.000000 electrons
         Band energy:-0.294138E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      6.5408: real time      6.5821
    MIXING:  cpu time      0.2579: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    126.4401: real time    127.4647

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1264396E-01  (-0.1551777E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0579975 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.229712     -0.688759 electrons x Angstroem
 Tr[quadrupol]     -3059.060301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121754 eV
 added-field ion interaction         26.040862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85530E-01    rms(broyden)= 0.85527E-01
  rms(prec ) = 0.87131E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  2.0141  2.0141  1.9375  1.9375  1.5820  1.5820  1.2421  1.2421  1.0439  1.0439
  0.7967  1.0736  1.0736  0.8514  0.8514  0.5129  0.5129  0.5747  0.5718  0.5718
  0.4238  0.4238  0.4945  0.4945  0.3467  0.2665  0.2665  0.1827  0.1827  0.1509
  0.1509  0.1228  0.1079  0.1079  0.0698  0.0431  0.0431  0.0209  0.0209  0.0033
  0.0033  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.54771751
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291794.91533511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10177900
  PAW double counting   =     21637.48876438   -21687.39339003
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.38242415
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44584093 eV

  energy without entropy =     -476.44584093  energy(sigma->0) =     -476.44584093


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      1.8218: real time      1.8321
    SETDIJ:  cpu time      0.0184: real time      0.0184
     EDDAV:  cpu time    118.1951: real time    119.2141
 BZINTS: Fermi energy:   -4.536267;  240.000000 electrons
         Band energy:-0.293965E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      6.5710: real time      6.6204
    MIXING:  cpu time      0.2657: real time      0.2671
    --------------------------------------------
      LOOP:  cpu time    126.8777: real time    127.9578

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.2669800E-01  (-0.1187748E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0827262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.215348     -0.680715 electrons x Angstroem
 Tr[quadrupol]     -3060.725150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118926 eV
 added-field ion interaction         25.736702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10787E+00    rms(broyden)= 0.10787E+00
  rms(prec ) = 0.13960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6923
  2.2695  2.2695  2.3449  2.3449  2.1608  1.5749  1.5749  0.7863  0.9124  0.9124
  1.1500  1.1500  0.8282  0.8282  0.8449  0.8449  0.5420  0.5420  0.6547  0.6547
  0.6625  0.6266  0.4319  0.4319  0.3416  0.3416  0.3132  0.2494  0.1162  0.1517
  0.1517  0.1733  0.1733  0.1027  0.1027  0.0409  0.0409  0.0775  0.0009  0.0021
  0.0171  0.0171  0.0110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.24638474
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.37564416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10301555
  PAW double counting   =     21637.58325178   -21687.49017838
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.64641592
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47253892 eV

  energy without entropy =     -476.47253892  energy(sigma->0) =     -476.47253892


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      1.8103: real time      1.8207
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    121.2002: real time    122.1764
 BZINTS: Fermi energy:   -4.520710;  240.000000 electrons
         Band energy:-0.293977E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0067
    CHARGE:  cpu time      6.5533: real time      6.5937
    MIXING:  cpu time      0.2750: real time      0.2767
    --------------------------------------------
      LOOP:  cpu time    129.8702: real time    130.8990

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.2108926E-01  (-0.4594347E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0726078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.210377     -0.677930 electrons x Angstroem
 Tr[quadrupol]     -3059.092741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117955 eV
 added-field ion interaction         25.631434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65367E-01    rms(broyden)= 0.65367E-01
  rms(prec ) = 0.81191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7084
  2.5091  2.5091  2.3721  2.3721  2.1678  1.6215  0.8927  1.4308  0.9570  0.9570
  1.1086  1.1086  0.9104  0.9104  0.5972  0.5972  0.8208  0.8208  0.6962  0.6962
  0.6938  0.5976  0.5976  0.3832  0.3832  0.3854  0.3854  0.3284  0.2506  0.2062
  0.2062  0.1191  0.1047  0.1047  0.0937  0.0937  0.0491  0.0491  0.0393  0.0133
  0.0138  0.0138  0.0023  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.14208818
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.13607429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10591841
  PAW double counting   =     21636.78794279   -21686.69241700
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.76595522
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45144967 eV

  energy without entropy =     -476.45144967  energy(sigma->0) =     -476.45144967


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      1.8142: real time      1.8250
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time    120.9982: real time    122.0155
 BZINTS: Fermi energy:   -4.504499;  240.000000 electrons
         Band energy:-0.293965E+04;  BLOECHL correction:   -0.001990
       DOS:  cpu time      0.0146: real time      0.0146
    CHARGE:  cpu time      6.6186: real time      6.6593
    MIXING:  cpu time      0.2574: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    129.7284: real time    130.7989

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.5584515E-02  (-0.1752963E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0730274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.212088     -0.678888 electrons x Angstroem
 Tr[quadrupol]     -3058.308384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118289 eV
 added-field ion interaction         25.667655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65876E-01    rms(broyden)= 0.65876E-01
  rms(prec ) = 0.83650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  2.2754  1.9460  1.9460  1.7162  1.7162  1.4346  1.4346  1.2121  1.0925  1.0925
  0.5460  0.5460  0.8484  0.8484  0.6887  0.6887  0.7659  0.2906  0.6213  0.5559
  0.5559  0.4043  0.4043  0.3866  0.3866  0.1835  0.1835  0.1689  0.1689  0.2026
  0.1974  0.0971  0.0971  0.0334  0.0125  0.0125  0.0049  0.0049  0.0003  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.17797508
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.28888921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10695395
  PAW double counting   =     21636.57667261   -21686.47962803
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.64599701
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44586515 eV

  energy without entropy =     -476.44586515  energy(sigma->0) =     -476.44586515


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      1.8280: real time      1.8371
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time    122.8545: real time    123.8012
 BZINTS: Fermi energy:   -4.481095;  240.000000 electrons
         Band energy:-0.293961E+04;  BLOECHL correction:   -0.002448
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      6.5802: real time      6.6296
    MIXING:  cpu time      0.2487: real time      0.2512
    --------------------------------------------
      LOOP:  cpu time    131.5447: real time    132.5524

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.7935981E-03  (-0.3035023E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0620565 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213626     -0.679750 electrons x Angstroem
 Tr[quadrupol]     -3056.946400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118589 eV
 added-field ion interaction         25.700235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92130E-01    rms(broyden)= 0.92128E-01
  rms(prec ) = 0.92979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  2.4695  1.9108  1.9108  1.6828  1.6828  1.6203  1.6203  0.5989  0.5989  1.1001
  1.1001  1.1131  0.4149  0.7398  0.7398  0.8353  0.8353  0.5670  0.5670  0.5743
  0.5743  0.4098  0.4098  0.4214  0.4214  0.3527  0.1830  0.1830  0.2137  0.1969
  0.0973  0.0973  0.0724  0.0724  0.0339  0.0107  0.0107  0.0137  0.0015  0.0015
  0.0069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.21025446
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35986178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10802565
  PAW double counting   =     21636.01974491   -21685.92013897
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.61014330
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44507155 eV

  energy without entropy =     -476.44507155  energy(sigma->0) =     -476.44507155


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      1.8142: real time      1.8252
    SETDIJ:  cpu time      0.0214: real time      0.0216
     EDDAV:  cpu time    118.1366: real time    119.0814
 BZINTS: Fermi energy:   -4.502426;  240.000000 electrons
         Band energy:-0.293976E+04;  BLOECHL correction:   -0.001864
       DOS:  cpu time      0.0160: real time      0.0160
    CHARGE:  cpu time      6.6147: real time      6.6592
    MIXING:  cpu time      0.2547: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    126.8575: real time    127.8604

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.5597846E-03  ( 0.2110723E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0733131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206313     -0.675654 electrons x Angstroem
 Tr[quadrupol]     -3057.692955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117164 eV
 added-field ion interaction         25.545358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65671E-01    rms(broyden)= 0.65669E-01
  rms(prec ) = 0.83352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  2.3324  2.0106  2.0106  1.8274  1.8274  1.7109  1.7109  1.4179  0.7069  0.7069
  1.0137  1.0137  0.7734  0.7734  0.3517  0.5207  0.5207  0.7216  0.6338  0.6338
  0.5950  0.5950  0.4686  0.4686  0.3908  0.3908  0.1683  0.1839  0.1839  0.2082
  0.2082  0.1307  0.0874  0.0874  0.0432  0.0338  0.0214  0.0214  0.0008  0.0008
  0.0098  0.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.05680276
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.04962994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10676797
  PAW double counting   =     21636.11997787   -21686.02196388
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.76351402
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44451177 eV

  energy without entropy =     -476.44451177  energy(sigma->0) =     -476.44451177


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      1.8171: real time      1.8263
    SETDIJ:  cpu time      0.0202: real time      0.0202
     EDDAV:  cpu time    115.2471: real time    116.3714
 BZINTS: Fermi energy:   -4.493925;  240.000000 electrons
         Band energy:-0.293983E+04;  BLOECHL correction:   -0.004422
       DOS:  cpu time      0.0160: real time      0.0161
    CHARGE:  cpu time      6.5913: real time      6.6452
    MIXING:  cpu time      0.2679: real time      0.2698
    --------------------------------------------
      LOOP:  cpu time    123.9596: real time    125.1490

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.8231454E-03  (-0.3074910E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0661762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206554     -0.675789 electrons x Angstroem
 Tr[quadrupol]     -3057.134561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117211 eV
 added-field ion interaction         25.550465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25834E-01    rms(broyden)= 0.25834E-01
  rms(prec ) = 0.31006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  2.3114  1.6987  1.6987  1.8074  1.8074  1.7560  1.7560  1.4461  0.9088  0.9088
  0.4789  0.4789  0.9615  0.9615  0.8035  0.8035  0.7591  0.7591  0.2689  0.4454
  0.4454  0.6297  0.6297  0.5869  0.2966  0.2966  0.3720  0.3720  0.3726  0.3726
  0.1399  0.2190  0.1636  0.0310  0.0456  0.0456  0.0304  0.0304  0.0358  0.0035
  0.0062  0.0015  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.06186286
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.99244227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10725752
  PAW double counting   =     21636.16964548   -21686.07102541
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.82768055
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44533491 eV

  energy without entropy =     -476.44533491  energy(sigma->0) =     -476.44533491


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      1.8187: real time      1.8277
    SETDIJ:  cpu time      0.0212: real time      0.0214
     EDDAV:  cpu time    120.2763: real time    121.2262
 BZINTS: Fermi energy:   -4.490742;  240.000000 electrons
         Band energy:-0.294008E+04;  BLOECHL correction:   -0.002367
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.6348: real time      6.6834
    MIXING:  cpu time      0.2721: real time      0.2745
    --------------------------------------------
      LOOP:  cpu time    129.0395: real time    130.0497

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.2314633E-02  (-0.4825027E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0649945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.209120     -0.677226 electrons x Angstroem
 Tr[quadrupol]     -3057.327113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117710 eV
 added-field ion interaction         25.604801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16757E-01    rms(broyden)= 0.16757E-01
  rms(prec ) = 0.20743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  2.3061  2.0337  2.0337  1.6989  1.6989  1.4419  1.4419  1.2886  1.1325  1.1325
  1.1907  1.1907  0.5918  0.5918  0.9162  0.9162  0.3402  0.7300  0.7300  0.5039
  0.5039  0.5059  0.5059  0.5410  0.5410  0.5779  0.4497  0.3713  0.3713  0.2232
  0.2232  0.1048  0.1048  0.2085  0.1704  0.0781  0.0781  0.0357  0.0185  0.0185
  0.0068  0.0037  0.0014  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.11570002
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.79046293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10650426
  PAW double counting   =     21635.95125097   -21685.85289392
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.08016615
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44302028 eV

  energy without entropy =     -476.44302028  energy(sigma->0) =     -476.44302028


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      1.8162: real time      1.8270
    SETDIJ:  cpu time      0.0305: real time      0.0306
     EDDAV:  cpu time    126.6447: real time    127.6477
 BZINTS: Fermi energy:   -4.486507;  240.000000 electrons
         Band energy:-0.294026E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      6.5503: real time      6.5921
    MIXING:  cpu time      0.2579: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    135.3073: real time    136.3644

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.2307265E-02  (-0.3298452E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0597359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.210470     -0.677982 electrons x Angstroem
 Tr[quadrupol]     -3057.154873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117973 eV
 added-field ion interaction         25.633398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26850E-01    rms(broyden)= 0.26850E-01
  rms(prec ) = 0.30009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  2.1889  1.8241  1.8241  1.4536  1.4536  1.6537  1.4120  1.4120  1.2123  1.2123
  0.7693  0.7693  0.9583  0.9583  0.8446  0.5972  0.5972  0.6339  0.6339  0.5521
  0.4335  0.4335  0.2264  0.3993  0.2555  0.1979  0.1979  0.0846  0.0846  0.1211
  0.1211  0.1395  0.0502  0.0502  0.0530  0.0194  0.0194  0.0170  0.0018  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.14403356
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.63984595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10643853
  PAW double counting   =     21635.85990704   -21685.76118018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.25711348
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44071302 eV

  energy without entropy =     -476.44071302  energy(sigma->0) =     -476.44071302


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      1.8181: real time      1.8271
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time    124.0314: real time    125.0405
 BZINTS: Fermi energy:   -4.492907;  240.000000 electrons
         Band energy:-0.294018E+04;  BLOECHL correction:   -0.000989
       DOS:  cpu time      0.0157: real time      0.0158
    CHARGE:  cpu time      6.6319: real time      6.6764
    MIXING:  cpu time      0.2472: real time      0.2487
    --------------------------------------------
      LOOP:  cpu time    132.7617: real time    133.8259

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1207072E-02  (-0.2425589E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206215     -0.675599 electrons x Angstroem
 Tr[quadrupol]     -3057.307047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117145 eV
 added-field ion interaction         25.543293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55434E-01    rms(broyden)= 0.55433E-01
  rms(prec ) = 0.56532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  2.1252  2.1252  2.1902  1.5706  1.5706  1.5269  1.5269  1.3258  1.3258  1.1811
  0.7818  0.7818  0.8865  0.7768  0.7768  0.7856  0.6268  0.6268  0.5424  0.4499
  0.4499  0.4267  0.4267  0.3714  0.2035  0.2035  0.2637  0.2068  0.2068  0.1338
  0.1246  0.1246  0.0753  0.0753  0.0343  0.0287  0.0287  0.0017  0.0003  0.0140
  0.0140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.05475671
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.63363135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10671155
  PAW double counting   =     21635.89477250   -21685.79624178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.17533517
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44192009 eV

  energy without entropy =     -476.44192009  energy(sigma->0) =     -476.44192009


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      1.8143: real time      1.8272
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time    136.3607: real time    137.5071
 BZINTS: Fermi energy:   -4.510764;  240.000000 electrons
         Band energy:-0.293988E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      6.5581: real time      6.5982
    MIXING:  cpu time      0.2577: real time      0.2594
    --------------------------------------------
      LOOP:  cpu time    145.0206: real time    146.2217

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.4062436E-02  ( 0.4085063E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0725394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.203702     -0.674192 electrons x Angstroem
 Tr[quadrupol]     -3057.839424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116658 eV
 added-field ion interaction         25.490081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64286E-01    rms(broyden)= 0.64286E-01
  rms(prec ) = 0.80120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6858
  2.2008  2.2008  2.2083  2.2083  1.5883  1.5883  1.3047  1.3047  1.1658  1.1658
  1.0510  1.0510  0.6379  0.6379  0.9321  0.8123  0.8123  0.6992  0.6992  0.5398
  0.5398  0.3058  0.5573  0.3962  0.3962  0.3312  0.3312  0.1956  0.1956  0.1241
  0.1241  0.1264  0.0782  0.0782  0.0916  0.0319  0.0319  0.0322  0.0117  0.0117
  0.0023  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.00203207
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.88082930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10653221
  PAW double counting   =     21636.16663643   -21686.06900140
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.87840000
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44598252 eV

  energy without entropy =     -476.44598252  energy(sigma->0) =     -476.44598252


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      1.8163: real time      1.8291
    SETDIJ:  cpu time      0.0192: real time      0.0192
     EDDAV:  cpu time    123.1257: real time    124.1547
 BZINTS: Fermi energy:   -4.492925;  240.000000 electrons
         Band energy:-0.294013E+04;  BLOECHL correction:   -0.001386
       DOS:  cpu time      0.0155: real time      0.0156
    CHARGE:  cpu time      6.6345: real time      6.6744
    MIXING:  cpu time      0.2628: real time      0.2643
    --------------------------------------------
      LOOP:  cpu time    131.8743: real time    132.9576

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.3801389E-02  (-0.6275331E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.205835     -0.675386 electrons x Angstroem
 Tr[quadrupol]     -3057.187804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117072 eV
 added-field ion interaction         25.535248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54572E-01    rms(broyden)= 0.54571E-01
  rms(prec ) = 0.55797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  2.6276  2.6276  2.1684  2.1684  1.6028  1.6028  1.5097  1.2061  1.2061  1.2217
  1.0688  1.0688  0.4382  0.9793  0.7520  0.7520  0.5140  0.5140  0.8126  0.7958
  0.6595  0.6595  0.3761  0.3761  0.4261  0.2564  0.2564  0.3244  0.3244  0.3039
  0.1610  0.1610  0.1364  0.1364  0.0493  0.0332  0.0332  0.0508  0.0150  0.0150
  0.0125  0.0013  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.04678582
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.67481334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10708902
  PAW double counting   =     21635.77208946   -21685.67335840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.12702116
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44218114 eV

  energy without entropy =     -476.44218114  energy(sigma->0) =     -476.44218114


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      1.8171: real time      1.8262
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    125.1859: real time    126.1842
 BZINTS: Fermi energy:   -4.502366;  240.000000 electrons
         Band energy:-0.293998E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      6.5421: real time      6.5881
    MIXING:  cpu time      0.2753: real time      0.2768
    --------------------------------------------
      LOOP:  cpu time    133.8497: real time    134.9047

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1758344E-03  ( 0.9962001E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0722871 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.204439     -0.674604 electrons x Angstroem
 Tr[quadrupol]     -3057.451343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116801 eV
 added-field ion interaction         25.505686 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64310E-01    rms(broyden)= 0.64309E-01
  rms(prec ) = 0.80071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7139
  2.5965  2.5965  2.1790  2.1790  1.7002  1.7002  1.4711  1.2045  1.2045  1.1105
  1.1105  1.0506  1.0506  0.5497  0.5497  0.8294  0.8294  0.8588  0.7345  0.7345
  0.6773  0.6773  0.3356  0.5023  0.4260  0.4260  0.3156  0.3156  0.3290  0.2223
  0.1778  0.1778  0.1206  0.1206  0.0877  0.0877  0.0417  0.0417  0.0354  0.0179
  0.0179  0.0019  0.0019  0.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.01749479
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.78760324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10691858
  PAW double counting   =     21635.84345791   -21685.74524031
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.98408048
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44200530 eV

  energy without entropy =     -476.44200530  energy(sigma->0) =     -476.44200530


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      1.8211: real time      1.8302
    SETDIJ:  cpu time      0.0274: real time      0.0275
     EDDAV:  cpu time    132.4526: real time    133.4746
 BZINTS: Fermi energy:   -4.487394;  240.000000 electrons
         Band energy:-0.294020E+04;  BLOECHL correction:   -0.002867
       DOS:  cpu time      0.0158: real time      0.0158
    CHARGE:  cpu time      6.6278: real time      6.6756
    MIXING:  cpu time      0.2556: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    141.2003: real time    142.2808

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.1239907E-02  (-0.4224435E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206679     -0.675859 electrons x Angstroem
 Tr[quadrupol]     -3056.909815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117235 eV
 added-field ion interaction         25.553114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52990E-01    rms(broyden)= 0.52990E-01
  rms(prec ) = 0.54536E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  2.3177  2.3177  1.9657  1.9657  1.9634  1.7959  1.7959  1.3211  1.3211  1.0222
  1.0222  0.9201  0.9201  0.4701  0.4701  0.8097  0.5950  0.5950  0.6217  0.6217
  0.4195  0.4195  0.5901  0.4714  0.4714  0.3189  0.3189  0.1289  0.1289  0.1671
  0.1671  0.1349  0.0818  0.0496  0.0232  0.0232  0.0021  0.0048  0.0048  0.0084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.06448727
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.62470062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10734859
  PAW double counting   =     21635.61389126   -21685.51482829
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.19649088
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44324521 eV

  energy without entropy =     -476.44324521  energy(sigma->0) =     -476.44324521


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      1.8232: real time      1.8328
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    128.2100: real time    129.2787
 BZINTS: Fermi energy:   -4.469597;  240.000000 electrons
         Band energy:-0.294043E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      6.5456: real time      6.5953
    MIXING:  cpu time      0.2500: real time      0.2513
    --------------------------------------------
      LOOP:  cpu time    136.8572: real time    137.9866

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.2192298E-03  (-0.1211622E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.208869     -0.677085 electrons x Angstroem
 Tr[quadrupol]     -3056.058523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117661 eV
 added-field ion interaction         25.599488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26456E-01    rms(broyden)= 0.26453E-01
  rms(prec ) = 0.29765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  2.0954  2.0954  2.2416  2.2416  2.2035  1.9600  1.4220  1.4220  1.1050  1.1050
  1.2414  1.2289  1.2289  0.5925  0.5925  0.4718  0.4718  0.7957  0.7393  0.7393
  0.5585  0.5585  0.4354  0.4354  0.5155  0.5155  0.2970  0.2165  0.2165  0.1243
  0.1243  0.1489  0.1489  0.0583  0.0583  0.0229  0.0229  0.0025  0.0089  0.0039
  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.11043548
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.43465317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10831830
  PAW double counting   =     21635.52347117   -21685.42337598
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.43426925
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44302598 eV

  energy without entropy =     -476.44302598  energy(sigma->0) =     -476.44302598


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      1.8226: real time      1.8318
    SETDIJ:  cpu time      0.0279: real time      0.0279
     EDDAV:  cpu time    125.7095: real time    126.6987
 BZINTS: Fermi energy:   -4.455018;  240.000000 electrons
         Band energy:-0.294058E+04;  BLOECHL correction:   -0.004575
       DOS:  cpu time      0.0176: real time      0.0177
    CHARGE:  cpu time      6.6388: real time      6.6831
    MIXING:  cpu time      0.2564: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    134.4730: real time    135.5173

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1221051E-01  (-0.1379900E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0394658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.211668     -0.678653 electrons x Angstroem
 Tr[quadrupol]     -3055.483648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118207 eV
 added-field ion interaction         25.658773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20818E+00    rms(broyden)= 0.20818E+00
  rms(prec ) = 0.25853E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  2.2705  2.2705  2.2547  1.9903  1.9903  1.9245  1.4773  1.4773  1.1358  1.1358
  1.2460  1.2460  1.2222  0.5933  0.5933  0.8239  0.7614  0.7614  0.6988  0.6988
  0.4519  0.4519  0.5606  0.5606  0.4430  0.2841  0.2596  0.2596  0.1322  0.1322
  0.1527  0.1527  0.1528  0.1528  0.0400  0.0248  0.0248  0.0296  0.0296  0.0023
  0.0029  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.16917540
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.35844261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10953183
  PAW double counting   =     21635.34748185   -21685.24640753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58362289
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45523649 eV

  energy without entropy =     -476.45523649  energy(sigma->0) =     -476.45523649


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      1.8254: real time      1.8363
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time    116.9815: real time    117.8893
 BZINTS: Fermi energy:   -4.474979;  240.000000 electrons
         Band energy:-0.294036E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0077
    CHARGE:  cpu time      6.5346: real time      6.5834
    MIXING:  cpu time      0.2697: real time      0.2712
    --------------------------------------------
      LOOP:  cpu time    125.6407: real time    126.6099

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1315106E-01  (-0.2076221E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.209073     -0.677200 electrons x Angstroem
 Tr[quadrupol]     -3056.418146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117701 eV
 added-field ion interaction         25.603813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26401E-01    rms(broyden)= 0.26397E-01
  rms(prec ) = 0.29700E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  2.0526  2.0526  2.3972  2.2591  2.2591  1.8529  1.5119  1.5119  0.8986  0.8986
  1.2035  1.2035  1.1537  1.1537  0.8806  0.8806  0.4336  0.4336  0.6535  0.6535
  0.7156  0.7156  0.7198  0.5425  0.5425  0.3158  0.3158  0.2801  0.2801  0.3268
  0.3268  0.1245  0.1245  0.0727  0.0794  0.0794  0.0281  0.0310  0.0310  0.0212
  0.0042  0.0010  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.11472084
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.51077408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10981095
  PAW double counting   =     21635.61876645   -21685.51938292
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.36227414
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44208543 eV

  energy without entropy =     -476.44208543  energy(sigma->0) =     -476.44208543


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      1.8299: real time      1.8394
    SETDIJ:  cpu time      0.0156: real time      0.0157
     EDDAV:  cpu time    116.7495: real time    117.7212
 BZINTS: Fermi energy:   -4.470844;  240.000000 electrons
         Band energy:-0.294042E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      6.5666: real time      6.6126
    MIXING:  cpu time      0.2771: real time      0.2785
    --------------------------------------------
      LOOP:  cpu time    125.4464: real time    126.4751

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.7660870E-03  (-0.2850215E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.208725     -0.677005 electrons x Angstroem
 Tr[quadrupol]     -3056.124238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117633 eV
 added-field ion interaction         25.596437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27118E-01    rms(broyden)= 0.27118E-01
  rms(prec ) = 0.30371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  2.3705  2.3705  2.3140  2.0598  2.0598  1.6282  1.6282  1.4020  1.4020  1.1013
  1.1013  1.2061  1.1913  1.1913  1.0067  0.4437  0.4437  0.5281  0.5281  0.7802
  0.7802  0.7419  0.6843  0.6843  0.5817  0.5817  0.4492  0.4492  0.3142  0.2516
  0.2516  0.1287  0.2033  0.1544  0.1544  0.0831  0.0831  0.0332  0.0298  0.0298
  0.0100  0.0045  0.0009  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.10741311
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.45038640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11039230
  PAW double counting   =     21635.77733508   -21685.67770085
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.41695222
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44285152 eV

  energy without entropy =     -476.44285152  energy(sigma->0) =     -476.44285152


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time      1.8206: real time      1.8294
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    123.6910: real time    124.6691
 BZINTS: Fermi energy:   -4.458717;  240.000000 electrons
         Band energy:-0.294061E+04;  BLOECHL correction:   -0.001725
       DOS:  cpu time      0.0172: real time      0.0172
    CHARGE:  cpu time      6.5923: real time      6.6332
    MIXING:  cpu time      0.2590: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    132.4049: real time    133.4342

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.3527398E-02  (-0.2048081E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0583303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.210759     -0.678144 electrons x Angstroem
 Tr[quadrupol]     -3055.739400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118030 eV
 added-field ion interaction         25.639525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37759E-01    rms(broyden)= 0.37759E-01
  rms(prec ) = 0.43526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  2.8454  2.1644  2.1644  2.3048  1.9506  1.5075  1.5075  1.0893  1.0893  1.2190
  1.1601  1.1601  0.8752  0.8752  0.7739  0.6453  0.6453  0.5194  0.5194  0.5200
  0.5200  0.5123  0.5123  0.3028  0.3028  0.3569  0.2018  0.2313  0.2313  0.1188
  0.0944  0.0944  0.0444  0.0444  0.0476  0.0110  0.0110  0.0006  0.0065  0.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.15010471
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.30008064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11108197
  PAW double counting   =     21635.57830204   -21685.47794983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.61488463
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44637891 eV

  energy without entropy =     -476.44637891  energy(sigma->0) =     -476.44637891


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time      1.8237: real time      1.8326
    SETDIJ:  cpu time      0.0219: real time      0.0220
     EDDAV:  cpu time    122.1803: real time    123.1499
 BZINTS: Fermi energy:   -4.456388;  240.000000 electrons
         Band energy:-0.294073E+04;  BLOECHL correction:   -0.004577
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      6.6144: real time      6.6552
    MIXING:  cpu time      0.2481: real time      0.2504
    --------------------------------------------
      LOOP:  cpu time    130.9065: real time    131.9282

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.4036741E-02  (-0.2141091E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0472836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213696     -0.679789 electrons x Angstroem
 Tr[quadrupol]     -3055.845549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118603 eV
 added-field ion interaction         25.701704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14002E+00    rms(broyden)= 0.14002E+00
  rms(prec ) = 0.17010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  2.8472  2.1943  2.1943  2.3154  1.9882  1.5919  1.5919  0.9251  0.9251  1.2992
  1.1528  1.1528  0.8266  0.8266  0.8049  0.8049  0.8101  0.5635  0.5635  0.5051
  0.5051  0.5905  0.5006  0.2998  0.2998  0.3235  0.3235  0.3326  0.1396  0.1396
  0.0956  0.0956  0.0986  0.0353  0.0353  0.0385  0.0385  0.0062  0.0054  0.0054
  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.21171068
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.25417510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11056137
  PAW double counting   =     21635.57240466   -21685.47211063
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.72585409
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45041566 eV

  energy without entropy =     -476.45041566  energy(sigma->0) =     -476.45041566


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time      1.8283: real time      1.8389
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time    106.9729: real time    107.8209
 BZINTS: Fermi energy:   -4.453617;  240.000000 electrons
         Band energy:-0.294084E+04;  BLOECHL correction:   -0.004203
       DOS:  cpu time      0.0176: real time      0.0176
    CHARGE:  cpu time      6.6140: real time      6.6540
    MIXING:  cpu time      0.2578: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    115.7126: real time    116.6126

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.3046285E-02  (-0.1150295E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0397625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213788     -0.679841 electrons x Angstroem
 Tr[quadrupol]     -3055.719140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118621 eV
 added-field ion interaction         25.703666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19482E+00    rms(broyden)= 0.19482E+00
  rms(prec ) = 0.24461E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  2.5630  2.5630  2.1708  2.1708  2.2470  1.7182  1.7182  1.1369  1.1369  1.2814
  1.2104  1.2104  0.7861  0.7861  0.6210  0.6210  0.8828  0.8016  0.8016  0.5942
  0.5942  0.2878  0.2878  0.5671  0.4506  0.4506  0.4100  0.4100  0.2130  0.2130
  0.1093  0.1093  0.1093  0.1017  0.1017  0.0333  0.0231  0.0231  0.0052  0.0060
  0.0006  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.21365447
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.14278034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11099859
  PAW double counting   =     21635.76557841   -21685.66555850
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.84240204
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45346194 eV

  energy without entropy =     -476.45346194  energy(sigma->0) =     -476.45346194


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time      1.8294: real time      1.8416
    SETDIJ:  cpu time      0.0173: real time      0.0173
     EDDAV:  cpu time    120.3054: real time    121.2715
 BZINTS: Fermi energy:   -4.461919;  240.000000 electrons
         Band energy:-0.294066E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      6.5764: real time      6.6231
    MIXING:  cpu time      0.2644: real time      0.2659
    --------------------------------------------
      LOOP:  cpu time    129.0009: real time    130.0275

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.9382572E-02  (-0.2906670E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.212480     -0.679108 electrons x Angstroem
 Tr[quadrupol]     -3056.013696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118365 eV
 added-field ion interaction         25.675959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27700E-01    rms(broyden)= 0.27696E-01
  rms(prec ) = 0.30933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.4881  2.4881  2.4191  2.4191  2.2964  1.7627  1.7627  1.4394  1.4394  1.2947
  1.2269  1.2269  0.9884  0.6394  0.6394  0.7849  0.7849  0.8129  0.8129  0.6461
  0.6461  0.5701  0.5455  0.5455  0.2809  0.2809  0.4479  0.4479  0.2670  0.2670
  0.1828  0.1828  0.1161  0.0905  0.0905  0.0477  0.0477  0.0287  0.0287  0.0052
  0.0016  0.0025  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.18620252
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.28670493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11124562
  PAW double counting   =     21635.93601098   -21685.83657676
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.66130427
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44407937 eV

  energy without entropy =     -476.44407937  energy(sigma->0) =     -476.44407937


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time      1.8247: real time      1.8336
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    117.8406: real time    118.7820
 BZINTS: Fermi energy:   -4.455913;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:   -0.003155
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      6.6001: real time      6.6390
    MIXING:  cpu time      0.2710: real time      0.2727
    --------------------------------------------
      LOOP:  cpu time    126.5766: real time    127.5676

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.4906084E-02  (-0.1544122E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0484473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.215824     -0.680981 electrons x Angstroem
 Tr[quadrupol]     -3055.930556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119019 eV
 added-field ion interaction         25.746783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12285E+00    rms(broyden)= 0.12285E+00
  rms(prec ) = 0.15119E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.5615  2.5615  2.4919  2.4919  2.1678  1.9287  1.9287  1.5241  1.5241  1.3075
  1.3075  1.1564  1.0924  0.8018  0.8018  0.6167  0.6167  0.8527  0.8527  0.6402
  0.6402  0.6411  0.5526  0.5526  0.2667  0.2667  0.3836  0.3836  0.3305  0.3305
  0.1749  0.2402  0.1741  0.1741  0.0799  0.0799  0.0506  0.0506  0.0209  0.0209
  0.0052  0.0069  0.0010  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.25637316
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.16156876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11132479
  PAW double counting   =     21635.89102276   -21685.79141828
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.86176659
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44898545 eV

  energy without entropy =     -476.44898545  energy(sigma->0) =     -476.44898545


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time      1.8221: real time      1.8343
    SETDIJ:  cpu time      0.0263: real time      0.0264
     EDDAV:  cpu time    115.2812: real time    116.1922
 BZINTS: Fermi energy:   -4.459291;  240.000000 electrons
         Band energy:-0.294088E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5798: real time      6.6204
    MIXING:  cpu time      0.2593: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    123.9764: real time    124.9418

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.4417671E-02  (-0.1009317E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.216003     -0.681081 electrons x Angstroem
 Tr[quadrupol]     -3056.119260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119054 eV
 added-field ion interaction         25.750573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27333E-01    rms(broyden)= 0.27332E-01
  rms(prec ) = 0.30596E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  3.0767  3.0767  2.5404  1.9757  1.9757  2.0599  1.6576  1.6576  1.2953  1.2953
  0.9586  0.8990  0.8643  0.8643  0.4197  0.6117  0.6117  0.5798  0.5798  0.5883
  0.3855  0.3855  0.3935  0.3935  0.2777  0.3734  0.1855  0.1855  0.1405  0.1405
  0.1373  0.1114  0.1114  0.0368  0.0244  0.0244  0.0012  0.0022  0.0094  0.0094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.26012822
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.14037928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11077332
  PAW double counting   =     21636.03414698   -21685.93505273
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.88123176
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44456778 eV

  energy without entropy =     -476.44456778  energy(sigma->0) =     -476.44456778


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time      1.8259: real time      1.8351
    SETDIJ:  cpu time      0.0233: real time      0.0234
     EDDAV:  cpu time    124.0422: real time    125.0248
 BZINTS: Fermi energy:   -4.451737;  240.000000 electrons
         Band energy:-0.294107E+04;  BLOECHL correction:   -0.004593
       DOS:  cpu time      0.0176: real time      0.0177
    CHARGE:  cpu time      6.6109: real time      6.6600
    MIXING:  cpu time      0.2465: real time      0.2481
    --------------------------------------------
      LOOP:  cpu time    132.7662: real time    133.8089

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1214369E-01  (-0.1683148E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0380786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.218554     -0.682510 electrons x Angstroem
 Tr[quadrupol]     -3055.839498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119554 eV
 added-field ion interaction         25.804579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20950E+00    rms(broyden)= 0.20950E+00
  rms(prec ) = 0.26466E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  3.0740  3.0740  1.9646  1.9646  2.2163  2.2163  2.0360  1.4982  1.4982  1.1766
  1.1766  0.6003  0.9098  0.8479  0.8479  0.7973  0.5945  0.5945  0.5485  0.5485
  0.2816  0.5455  0.3695  0.3695  0.4085  0.4085  0.3418  0.1953  0.1953  0.1721
  0.0805  0.1145  0.0750  0.0750  0.0834  0.0186  0.0186  0.0122  0.0122  0.0004
  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.31363401
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.01441783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11094516
  PAW double counting   =     21635.92124692   -21685.82161142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.07355577
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45671147 eV

  energy without entropy =     -476.45671147  energy(sigma->0) =     -476.45671147


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time      1.8295: real time      1.8411
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    132.7966: real time    133.8718
 BZINTS: Fermi energy:   -4.463620;  240.000000 electrons
         Band energy:-0.294083E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.5806: real time      6.6214
    MIXING:  cpu time      0.2558: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time    141.4858: real time    142.6153

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.1258553E-01  (-0.4451755E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.217614     -0.681983 electrons x Angstroem
 Tr[quadrupol]     -3056.355519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119370 eV
 added-field ion interaction         25.784671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26937E-01    rms(broyden)= 0.26933E-01
  rms(prec ) = 0.30206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  3.1494  3.1494  1.9377  1.9377  2.2632  2.1286  2.1286  0.7948  1.4836  1.4836
  1.2775  1.2775  0.7920  0.7920  0.9070  0.9070  0.7974  0.3530  0.6353  0.6353
  0.5941  0.5941  0.4013  0.4013  0.4708  0.4708  0.3507  0.3507  0.1609  0.1868
  0.1259  0.1259  0.1006  0.1006  0.0728  0.0728  0.0091  0.0091  0.0101  0.0101
  0.0004  0.0067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.29391051
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.22470310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11020539
  PAW double counting   =     21635.95860907   -21685.85934907
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.82984622
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44412594 eV

  energy without entropy =     -476.44412594  energy(sigma->0) =     -476.44412594


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time      1.8229: real time      1.8320
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time    112.8098: real time    113.7089
 BZINTS: Fermi energy:   -4.458061;  240.000000 electrons
         Band energy:-0.294098E+04;  BLOECHL correction:   -0.000551
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      6.5997: real time      6.6382
    MIXING:  cpu time      0.2639: real time      0.2653
    --------------------------------------------
      LOOP:  cpu time    121.5352: real time    122.4834

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1482806E-02  (-0.1228473E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0582014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219816     -0.683217 electrons x Angstroem
 Tr[quadrupol]     -3056.224216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119802 eV
 added-field ion interaction         25.831318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26578E-01    rms(broyden)= 0.26578E-01
  rms(prec ) = 0.33059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  3.1054  3.1054  2.1698  2.1698  2.1640  2.1530  2.1530  1.5270  1.5270  1.3041
  1.3041  0.8570  0.8570  0.5310  0.5310  0.8817  0.8817  0.8133  0.6846  0.6846
  0.5698  0.5698  0.4882  0.4882  0.2460  0.2460  0.3920  0.3920  0.4170  0.2712
  0.2712  0.2381  0.1580  0.0815  0.0815  0.0662  0.0662  0.0230  0.0109  0.0083
  0.0083  0.0005  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.34012500
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.12454891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11005063
  PAW double counting   =     21635.90120644   -21685.80177425
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.97771513
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44560874 eV

  energy without entropy =     -476.44560874  energy(sigma->0) =     -476.44560874


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time      1.8191: real time      1.8362
    SETDIJ:  cpu time      0.0196: real time      0.0198
     EDDAV:  cpu time    112.7936: real time    113.6789
 BZINTS: Fermi energy:   -4.459447;  240.000000 electrons
         Band energy:-0.294094E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      6.5715: real time      6.6108
    MIXING:  cpu time      0.2741: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time    121.4861: real time    122.4304

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.8009937E-03  (-0.3557609E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0590615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.220053     -0.683350 electrons x Angstroem
 Tr[quadrupol]     -3056.299224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119849 eV
 added-field ion interaction         25.836332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26966E-01    rms(broyden)= 0.26966E-01
  rms(prec ) = 0.30247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  3.2497  3.2497  2.4430  2.4430  1.9055  1.9055  1.8652  1.8652  1.4136  1.4136
  1.3405  0.9122  0.9122  0.4989  0.5320  0.5320  0.8664  0.8664  0.7946  0.6237
  0.6237  0.6528  0.6528  0.5981  0.5981  0.4517  0.4517  0.2335  0.2335  0.3089
  0.3089  0.2037  0.2037  0.0998  0.0998  0.0567  0.0533  0.0533  0.0273  0.0091
  0.0139  0.0139  0.0004  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.34509279
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.16533376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10977970
  PAW double counting   =     21635.90551652   -21685.80617330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.94073717
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44480775 eV

  energy without entropy =     -476.44480775  energy(sigma->0) =     -476.44480775


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time      1.8240: real time      1.8334
    SETDIJ:  cpu time      0.0218: real time      0.0221
     EDDAV:  cpu time     94.8788: real time     95.6196
 BZINTS: Fermi energy:   -4.458658;  240.000000 electrons
         Band energy:-0.294098E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      6.5554: real time      6.5955
    MIXING:  cpu time      0.2553: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time    103.5441: real time    104.3366

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1127389E-03  (-0.1690867E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0575244 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.220812     -0.683775 electrons x Angstroem
 Tr[quadrupol]     -3056.291342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119998 eV
 added-field ion interaction         25.852398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43571E-01    rms(broyden)= 0.43570E-01
  rms(prec ) = 0.45976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.7303  2.7303  2.3354  2.3354  1.7449  1.7449  1.7560  1.7560  1.2701  1.2701
  1.2968  1.2968  0.5904  0.5904  0.8702  0.8702  0.7948  0.7948  0.7110  0.7110
  0.4347  0.4347  0.4676  0.4676  0.3978  0.1436  0.1861  0.1861  0.2197  0.2197
  0.2231  0.0698  0.0698  0.0766  0.0282  0.0052  0.0089  0.0080  0.0006  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.36100905
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.14011679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10958946
  PAW double counting   =     21635.93042942   -21685.83115164
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.98172745
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44492049 eV

  energy without entropy =     -476.44492049  energy(sigma->0) =     -476.44492049


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time      1.8183: real time      1.8360
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time    122.7449: real time    123.7668
 BZINTS: Fermi energy:   -4.468429;  240.000000 electrons
         Band energy:-0.294079E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      6.5753: real time      6.6169
    MIXING:  cpu time      0.2492: real time      0.2508
    --------------------------------------------
      LOOP:  cpu time    131.4140: real time    132.4969

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1167175E-02  (-0.1818570E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219546     -0.683066 electrons x Angstroem
 Tr[quadrupol]     -3056.532703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119749 eV
 added-field ion interaction         25.825595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26924E-01    rms(broyden)= 0.26922E-01
  rms(prec ) = 0.30152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8233
  2.7326  2.7326  2.5416  2.5416  1.8827  1.8827  1.9238  1.9238  1.4363  1.2078
  1.2078  1.2282  0.5658  0.5658  0.9109  0.9109  0.8149  0.8149  0.8571  0.6932
  0.6932  0.4649  0.4649  0.4955  0.4955  0.3302  0.1439  0.1846  0.1846  0.2368
  0.1950  0.1950  0.1248  0.0604  0.0604  0.0221  0.0044  0.0133  0.0077  0.0007
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.33445539
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.29943914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10970478
  PAW double counting   =     21636.04306968   -21685.94417603
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79441545
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44375331 eV

  energy without entropy =     -476.44375331  energy(sigma->0) =     -476.44375331


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time      1.8242: real time      1.8337
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time    115.3684: real time    116.2890
 BZINTS: Fermi energy:   -4.466759;  240.000000 electrons
         Band energy:-0.294083E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      6.5360: real time      6.5813
    MIXING:  cpu time      0.2568: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    124.0130: real time    124.9904

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2112160E-03  (-0.9888150E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.220951     -0.683853 electrons x Angstroem
 Tr[quadrupol]     -3056.548503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120025 eV
 added-field ion interaction         25.855355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26683E-01    rms(broyden)= 0.26683E-01
  rms(prec ) = 0.29931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8431
  2.8228  2.8228  2.8758  2.5277  1.8605  1.8605  1.9089  1.9089  1.8275  1.2609
  1.2609  1.1922  0.5243  0.5243  0.9905  0.9905  0.8709  0.8709  0.7395  0.7395
  0.6992  0.6992  0.4746  0.4746  0.4758  0.4758  0.3165  0.2628  0.2628  0.1801
  0.1801  0.1032  0.1164  0.1164  0.0731  0.0731  0.0168  0.0168  0.0055  0.0055
  0.0002  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.36393904
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.29340500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10930875
  PAW double counting   =     21636.01520018   -21685.91623838
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.82981658
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44396453 eV

  energy without entropy =     -476.44396453  energy(sigma->0) =     -476.44396453


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time      1.8239: real time      1.8333
    SETDIJ:  cpu time      0.0275: real time      0.0275
     EDDAV:  cpu time     93.0499: real time     93.8129
 BZINTS: Fermi energy:   -4.465280;  240.000000 electrons
         Band energy:-0.294085E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      6.5835: real time      6.6213
    MIXING:  cpu time      0.2623: real time      0.2662
    --------------------------------------------
      LOOP:  cpu time    101.7558: real time    102.5700

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.2463664E-03  (-0.1160365E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0575690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.222302     -0.684609 electrons x Angstroem
 Tr[quadrupol]     -3056.541363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120291 eV
 added-field ion interaction         25.883954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43535E-01    rms(broyden)= 0.43534E-01
  rms(prec ) = 0.45904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8545
  3.3166  2.5828  2.5828  2.6056  1.9479  1.9479  1.8208  1.8208  1.7721  1.2594
  1.2594  1.2987  1.1248  1.1248  0.4662  0.4662  0.9245  0.9245  0.7736  0.7736
  0.5903  0.5903  0.7936  0.6722  0.6722  0.4533  0.4533  0.2780  0.2780  0.3098
  0.1287  0.1287  0.1630  0.1630  0.0705  0.0744  0.0744  0.0204  0.0204  0.0067
  0.0090  0.0003  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.39227260
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.30342051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10899595
  PAW double counting   =     21635.99074675   -21685.89167465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.84817850
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44421090 eV

  energy without entropy =     -476.44421090  energy(sigma->0) =     -476.44421090


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time      1.8197: real time      1.8323
    SETDIJ:  cpu time      0.0221: real time      0.0222
     EDDAV:  cpu time    114.4547: real time    115.4083
 BZINTS: Fermi energy:   -4.471730;  240.000000 electrons
         Band energy:-0.294070E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5470: real time      6.5891
    MIXING:  cpu time      0.2740: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time    123.1249: real time    124.1351

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.8240642E-03  (-0.1187993E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.221737     -0.684293 electrons x Angstroem
 Tr[quadrupol]     -3056.742049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120180 eV
 added-field ion interaction         25.871992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26660E-01    rms(broyden)= 0.26658E-01
  rms(prec ) = 0.29866E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8577
  3.6738  2.7196  2.7196  2.5466  1.8249  1.8249  1.6835  1.6835  1.7843  1.6697
  1.6697  1.3162  1.0498  1.0498  0.9430  0.9430  0.7852  0.7852  0.7589  0.7589
  0.5533  0.5533  0.5389  0.5389  0.5093  0.5093  0.3044  0.3044  0.3014  0.3014
  0.2472  0.1422  0.1422  0.0688  0.1290  0.1290  0.1118  0.1118  0.0283  0.0103
  0.0103  0.0036  0.0009  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.38042158
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.43649449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10897000
  PAW double counting   =     21636.05963484   -21685.96082768
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.70213855
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44338683 eV

  energy without entropy =     -476.44338683  energy(sigma->0) =     -476.44338683


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time      1.8250: real time      1.8356
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    103.5445: real time    104.3852
 BZINTS: Fermi energy:   -4.468697;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      6.5751: real time      6.6130
    MIXING:  cpu time      0.2588: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    112.2306: real time    113.1213

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.4647592E-03  (-0.5803057E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223722     -0.685405 electrons x Angstroem
 Tr[quadrupol]     -3056.721540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120571 eV
 added-field ion interaction         25.914034 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26532E-01    rms(broyden)= 0.26532E-01
  rms(prec ) = 0.29757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8844
  4.0457  2.6760  2.4138  2.4138  2.0140  2.0140  1.6975  1.6975  1.6931  1.4705
  1.3128  1.3128  0.9061  0.9061  0.9020  0.9020  0.6953  0.6953  0.6974  0.6974
  0.6614  0.6614  0.5280  0.3883  0.3883  0.4044  0.2259  0.2259  0.1394  0.1394
  0.1696  0.0697  0.0697  0.0442  0.0442  0.0333  0.0160  0.0017  0.0010  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.42207213
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.42541431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10855411
  PAW double counting   =     21635.98493826   -21685.88595815
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.75509109
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44385159 eV

  energy without entropy =     -476.44385159  energy(sigma->0) =     -476.44385159


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time      1.8238: real time      1.8329
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time    110.3074: real time    111.1605
 BZINTS: Fermi energy:   -4.465684;  240.000000 electrons
         Band energy:-0.294087E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      6.5489: real time      6.5921
    MIXING:  cpu time      0.2465: real time      0.2480
    --------------------------------------------
      LOOP:  cpu time    118.9556: real time    119.8627

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.7231462E-03  (-0.1255182E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0575410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.227746     -0.687658 electrons x Angstroem
 Tr[quadrupol]     -3057.009333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121365 eV
 added-field ion interaction         25.999240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44568E-01    rms(broyden)= 0.44567E-01
  rms(prec ) = 0.46864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9110
  4.0378  2.6670  2.6670  2.6786  1.9125  1.9125  1.7254  1.7254  1.7300  1.6919
  1.2754  1.2754  0.9955  0.9955  1.0190  1.0190  1.0043  0.6393  0.6393  0.7229
  0.7229  0.6603  0.6603  0.4076  0.4076  0.5359  0.4169  0.2524  0.2044  0.2044
  0.1376  0.1376  0.0720  0.0720  0.0422  0.0422  0.0260  0.0136  0.0009  0.0010
  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.50648470
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.39939390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10759534
  PAW double counting   =     21635.77993277   -21685.68083395
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.86540716
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44457474 eV

  energy without entropy =     -476.44457474  energy(sigma->0) =     -476.44457474


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time      1.8245: real time      1.8343
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time    106.0965: real time    106.9231
 BZINTS: Fermi energy:   -4.467830;  240.000000 electrons
         Band energy:-0.294079E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5701: real time      6.6236
    MIXING:  cpu time      0.2559: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    114.7751: real time    115.6667

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.3185750E-03  (-0.8895344E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0575651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.229066     -0.688398 electrons x Angstroem
 Tr[quadrupol]     -3057.232660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121626 eV
 added-field ion interaction         26.027196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43922E-01    rms(broyden)= 0.43922E-01
  rms(prec ) = 0.46220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9109
  3.9996  2.5709  2.5709  2.7801  1.8190  1.8190  2.0685  1.8066  1.8066  1.6252
  1.3189  1.3189  1.4123  0.9229  0.9229  0.9899  0.9899  0.5334  0.5334  0.7437
  0.7437  0.6664  0.6664  0.6634  0.4079  0.4079  0.4847  0.4401  0.2732  0.1898
  0.1898  0.1288  0.1288  0.0779  0.0779  0.0696  0.0317  0.0317  0.0218  0.0025
  0.0009  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.53417941
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.50568724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10726430
  PAW double counting   =     21635.73544080   -21685.63628194
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.78621895
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44425616 eV

  energy without entropy =     -476.44425616  energy(sigma->0) =     -476.44425616


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time      1.8246: real time      1.8353
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    106.1479: real time    107.0962
 BZINTS: Fermi energy:   -4.467738;  240.000000 electrons
         Band energy:-0.294073E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      6.5431: real time      6.5904
    MIXING:  cpu time      0.2646: real time      0.2665
    --------------------------------------------
      LOOP:  cpu time    114.8109: real time    115.8192

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.4996802E-04  (-0.4078903E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0575585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232208     -0.690158 electrons x Angstroem
 Tr[quadrupol]     -3057.473655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122248 eV
 added-field ion interaction         26.093732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43163E-01    rms(broyden)= 0.43163E-01
  rms(prec ) = 0.45468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9279
  3.9817  2.6890  2.6890  2.8570  2.1922  1.8376  1.8376  1.8125  1.8125  1.6840
  1.4820  1.3306  1.3306  0.8866  0.8866  0.5921  0.5921  0.9710  0.9710  0.6796
  0.6796  0.7483  0.7483  0.7309  0.7309  0.4241  0.4241  0.5112  0.4490  0.4490
  0.1930  0.1930  0.1298  0.1298  0.0713  0.0713  0.0451  0.0171  0.0171  0.0157
  0.0038  0.0010  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.60009226
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.62247741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10651905
  PAW double counting   =     21635.64812016   -21685.54875071
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.73485695
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44430613 eV

  energy without entropy =     -476.44430613  energy(sigma->0) =     -476.44430613


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time      1.8276: real time      1.8365
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    111.0758: real time    111.9736
 BZINTS: Fermi energy:   -4.469649;  240.000000 electrons
         Band energy:-0.294061E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      6.5592: real time      6.6177
    MIXING:  cpu time      0.2781: real time      0.2795
    --------------------------------------------
      LOOP:  cpu time    119.7707: real time    120.7375

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1434541E-03  (-0.1428121E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591171 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.237628     -0.693193 electrons x Angstroem
 Tr[quadrupol]     -3058.003696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123326 eV
 added-field ion interaction         26.208500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27102E-01    rms(broyden)= 0.27099E-01
  rms(prec ) = 0.30151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9416
  3.9671  2.8657  2.8657  2.8562  2.2379  1.7628  1.7628  1.7796  1.7796  1.6170
  1.6170  1.4744  1.4744  1.0321  1.0321  0.6458  0.6458  0.7993  0.7993  0.8918
  0.8638  0.8638  0.4562  0.4562  0.7257  0.7257  0.6627  0.6627  0.4645  0.4645
  0.1505  0.1505  0.2017  0.2017  0.2028  0.0817  0.0817  0.0616  0.0205  0.0160
  0.0036  0.0036  0.0045  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.71378278
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.86077175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10525402
  PAW double counting   =     21635.52137881   -21685.42178647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.60935444
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44444958 eV

  energy without entropy =     -476.44444958  energy(sigma->0) =     -476.44444958


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time      1.8304: real time      1.8397
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    108.8026: real time    109.6798
 BZINTS: Fermi energy:   -4.466641;  240.000000 electrons
         Band energy:-0.294061E+04;  BLOECHL correction:   -0.001652
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.5804: real time      6.6285
    MIXING:  cpu time      0.2550: real time      0.2564
    --------------------------------------------
      LOOP:  cpu time    117.5094: real time    118.4455

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.2393900E-02  (-0.1454319E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0588442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.242395     -0.695863 electrons x Angstroem
 Tr[quadrupol]     -3058.271350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124278 eV
 added-field ion interaction         26.309454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26571E-01    rms(broyden)= 0.26571E-01
  rms(prec ) = 0.29000E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9731
  3.4148  3.4148  2.3474  2.2364  2.2364  1.6646  1.6646  1.7697  1.7697  1.3458
  1.3458  1.2443  1.2443  1.3163  1.3163  1.1558  0.9803  0.9803  0.7293  0.7293
  0.8533  0.7514  0.7514  0.6850  0.3679  0.3679  0.4863  0.4863  0.3529  0.1105
  0.1105  0.1860  0.1860  0.1386  0.1386  0.0196  0.0196  0.0039  0.0002  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.81378496
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.96696234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10442294
  PAW double counting   =     21635.40342894   -21685.30344624
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.60511920
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44684348 eV

  energy without entropy =     -476.44684348  energy(sigma->0) =     -476.44684348


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time      1.8512: real time      1.8602
    SETDIJ:  cpu time      0.0224: real time      0.0224
     EDDAV:  cpu time    123.4886: real time    124.5169
 BZINTS: Fermi energy:   -4.479887;  240.000000 electrons
         Band energy:-0.293997E+04;  BLOECHL correction:   -0.005581
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.6380: real time      6.6812
    MIXING:  cpu time      0.2478: real time      0.2495
    --------------------------------------------
      LOOP:  cpu time    132.2655: real time    133.3478

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.4602526E-02  (-0.2863535E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0557859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250316     -0.700300 electrons x Angstroem
 Tr[quadrupol]     -3059.725834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125868 eV
 added-field ion interaction         26.477189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88626E-01    rms(broyden)= 0.88626E-01
  rms(prec ) = 0.91503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9718
  3.2327  3.2327  2.4756  2.4756  2.2996  1.7089  1.7089  1.8048  1.8048  1.5510
  1.5510  1.4012  1.4012  1.1699  1.1699  0.7952  0.7952  0.9108  0.9108  1.0024
  0.8489  0.7658  0.7658  0.7094  0.4527  0.4527  0.4971  0.4971  0.1136  0.1136
  0.2123  0.2123  0.2745  0.2627  0.1197  0.0930  0.0235  0.0235  0.0001  0.0030
  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97993065
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.77496572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10089405
  PAW double counting   =     21635.13213083   -21685.03115064
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.96533265
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45144601 eV

  energy without entropy =     -476.45144601  energy(sigma->0) =     -476.45144601


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time      1.8461: real time      1.8563
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time    121.1387: real time    122.1190
 BZINTS: Fermi energy:   -4.485158;  240.000000 electrons
         Band energy:-0.294001E+04;  BLOECHL correction:   -0.002743
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.5908: real time      6.6370
    MIXING:  cpu time      0.2566: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    129.8669: real time    130.9050

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.4976758E-02  (-0.1207168E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0621812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244214     -0.696882 electrons x Angstroem
 Tr[quadrupol]     -3059.472056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124642 eV
 added-field ion interaction         26.347970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88130E-01    rms(broyden)= 0.88130E-01
  rms(prec ) = 0.88879E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9909
  3.4739  3.1133  2.5418  2.5418  2.4463  1.9849  1.9849  1.8786  1.8786  1.5935
  1.5935  1.4828  1.3010  1.1445  1.1445  1.1434  0.7957  0.7957  0.9450  0.9450
  0.8556  0.8556  0.7194  0.7194  0.4908  0.4908  0.5446  0.4750  0.4750  0.2598
  0.2598  0.0937  0.0937  0.2137  0.1350  0.1350  0.0432  0.0118  0.0118  0.0027
  0.0016  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.85193638
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.60052789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10171743
  PAW double counting   =     21635.23307673   -21685.13261701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.00710235
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44646925 eV

  energy without entropy =     -476.44646925  energy(sigma->0) =     -476.44646925


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time      1.8485: real time      1.8576
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    112.3246: real time    113.3632
 BZINTS: Fermi energy:   -4.485510;  240.000000 electrons
         Band energy:-0.294010E+04;  BLOECHL correction:   -0.002632
       DOS:  cpu time      0.0176: real time      0.0177
    CHARGE:  cpu time      6.6128: real time      6.6513
    MIXING:  cpu time      0.2703: real time      0.2718
    --------------------------------------------
      LOOP:  cpu time    121.0893: real time    122.1770

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.3173267E-03  (-0.1625176E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0607124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245882     -0.697816 electrons x Angstroem
 Tr[quadrupol]     -3059.654943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124977 eV
 added-field ion interaction         26.383298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33131E-01    rms(broyden)= 0.33130E-01
  rms(prec ) = 0.34008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0184
  4.3553  2.8631  2.2037  2.2037  2.4561  2.4561  2.3071  2.3071  1.8230  1.8230
  1.5130  1.3442  1.3442  1.0869  1.0869  0.8390  0.8390  1.1641  1.0161  1.0161
  0.9194  0.9194  0.5210  0.5210  0.6367  0.6367  0.6890  0.6890  0.4709  0.4709
  0.2665  0.2665  0.2133  0.0931  0.0931  0.1379  0.1119  0.0299  0.0299  0.0176
  0.0058  0.0007  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88693062
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.53725867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10098679
  PAW double counting   =     21635.23367899   -21685.13327209
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.10426504
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44615192 eV

  energy without entropy =     -476.44615192  energy(sigma->0) =     -476.44615192


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time      1.8418: real time      1.8532
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    135.4352: real time    136.4884
 BZINTS: Fermi energy:   -4.493892;  240.000000 electrons
         Band energy:-0.294003E+04;  BLOECHL correction:   -0.004405
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.5926: real time      6.6319
    MIXING:  cpu time      0.2742: real time      0.2759
    --------------------------------------------
      LOOP:  cpu time    144.1809: real time    145.2866

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.1183504E-02  (-0.3112401E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0658276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240220     -0.694645 electrons x Angstroem
 Tr[quadrupol]     -3059.732691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123843 eV
 added-field ion interaction         26.263395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27867E-01    rms(broyden)= 0.27867E-01
  rms(prec ) = 0.32960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0243
  4.7623  2.9940  2.1906  2.1906  2.3157  2.3157  2.3538  2.2181  1.7423  1.7423
  1.3862  1.3862  1.4715  1.2876  1.2876  0.9687  0.9687  0.9688  0.9688  0.8689
  0.8689  0.8513  0.8513  0.5148  0.5148  0.8163  0.7787  0.6459  0.6459  0.4772
  0.4772  0.2734  0.2734  0.2285  0.1006  0.1006  0.1102  0.0763  0.0257  0.0257
  0.0185  0.0025  0.0025  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.76816042
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.49113010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10177190
  PAW double counting   =     21635.31535288   -21685.21568534
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.03285266
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44733543 eV

  energy without entropy =     -476.44733543  energy(sigma->0) =     -476.44733543


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time      1.8430: real time      1.8519
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    123.5481: real time    124.5977
 BZINTS: Fermi energy:   -4.485522;  240.000000 electrons
         Band energy:-0.294025E+04;  BLOECHL correction:   -0.001758
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.6234: real time      6.6671
    MIXING:  cpu time      0.2567: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    132.3089: real time    133.4128

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.2166763E-02  (-0.1979044E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0601070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244002     -0.696763 electrons x Angstroem
 Tr[quadrupol]     -3059.521830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124600 eV
 added-field ion interaction         26.343472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29800E-01    rms(broyden)= 0.29800E-01
  rms(prec ) = 0.31209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0412
  4.8951  2.9314  2.4602  2.4602  2.2964  2.1322  1.6820  1.6820  1.8215  1.8215
  1.3987  1.3987  1.1452  1.1452  1.2992  1.2048  0.7475  0.7475  0.6643  0.6643
  0.9862  0.8736  0.8736  0.8088  0.6977  0.5321  0.5321  0.4937  0.4753  0.1963
  0.1552  0.1552  0.0667  0.0667  0.0894  0.0184  0.0184  0.0107  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.84748117
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.34984415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10157307
  PAW double counting   =     21635.20130467   -21685.10110633
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.25162457
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44516867 eV

  energy without entropy =     -476.44516867  energy(sigma->0) =     -476.44516867


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time      1.8449: real time      1.8559
    SETDIJ:  cpu time      0.0221: real time      0.0222
     EDDAV:  cpu time    117.8187: real time    118.7501
 BZINTS: Fermi energy:   -4.484347;  240.000000 electrons
         Band energy:-0.294037E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0073
    CHARGE:  cpu time      6.5519: real time      6.5907
    MIXING:  cpu time      0.2457: real time      0.2471
    --------------------------------------------
      LOOP:  cpu time    126.4905: real time    127.4733

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1619531E-02  (-0.1847863E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245755     -0.697745 electrons x Angstroem
 Tr[quadrupol]     -3059.554052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124951 eV
 added-field ion interaction         26.380601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28461E-01    rms(broyden)= 0.28461E-01
  rms(prec ) = 0.31196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0450
  5.0602  2.9633  2.4670  2.4670  2.3292  2.1415  1.8823  1.8823  1.6290  1.6290
  1.6914  1.2921  1.2921  1.1392  1.1392  0.7735  0.7735  1.0206  0.9464  0.9464
  0.9339  0.9339  0.7821  0.5161  0.5161  0.6574  0.6002  0.6002  0.5441  0.4861
  0.2172  0.2172  0.1224  0.0916  0.0566  0.0566  0.0177  0.0177  0.0088  0.0011
  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88425859
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.26612336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10084819
  PAW double counting   =     21635.18337115   -21685.08319823
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.36975294
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44354913 eV

  energy without entropy =     -476.44354913  energy(sigma->0) =     -476.44354913


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time      1.8483: real time      1.8589
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time     99.3673: real time    100.1801
 BZINTS: Fermi energy:   -4.483939;  240.000000 electrons
         Band energy:-0.294039E+04;  BLOECHL correction:   -0.003583
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      6.6186: real time      6.6624
    MIXING:  cpu time      0.2590: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    108.1340: real time    109.0026

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.4015279E-02  (-0.5106235E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0530776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247864     -0.698927 electrons x Angstroem
 Tr[quadrupol]     -3059.621235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125375 eV
 added-field ion interaction         26.425272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33030E-01    rms(broyden)= 0.33030E-01
  rms(prec ) = 0.41333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0296
  4.5631  2.9689  2.4327  2.4327  2.3427  2.1202  1.8312  1.8312  1.6932  1.6932
  1.8088  1.6101  1.2384  1.2384  1.1275  1.1275  0.8122  0.8122  0.8961  0.8961
  0.8353  0.8353  0.7281  0.7281  0.7810  0.6375  0.6375  0.5415  0.4832  0.4832
  0.2166  0.2166  0.1796  0.1796  0.1345  0.0557  0.0557  0.0086  0.0135  0.0135
  0.0012  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92850673
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.29480398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10077178
  PAW double counting   =     21635.21968110   -21685.11943657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.38933094
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44756441 eV

  energy without entropy =     -476.44756441  energy(sigma->0) =     -476.44756441


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time      1.8505: real time      1.8598
    SETDIJ:  cpu time      0.0246: real time      0.0246
     EDDAV:  cpu time     93.0478: real time     93.8023
 BZINTS: Fermi energy:   -4.483758;  240.000000 electrons
         Band energy:-0.294042E+04;  BLOECHL correction:   -0.003554
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time      6.5765: real time      6.6179
    MIXING:  cpu time      0.2644: real time      0.2659
    --------------------------------------------
      LOOP:  cpu time    101.7808: real time    102.5876

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.6956267E-04  (-0.7109290E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0530761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247830     -0.698907 electrons x Angstroem
 Tr[quadrupol]     -3059.578772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125368 eV
 added-field ion interaction         26.424537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32889E-01    rms(broyden)= 0.32889E-01
  rms(prec ) = 0.41224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0120
  4.5550  3.0176  2.4294  2.4294  2.3829  2.1253  1.6951  1.6951  1.7830  1.7830
  1.8301  1.7247  1.1490  1.1490  1.1963  1.1963  0.8271  0.8271  0.9232  0.9232
  0.8425  0.7440  0.7440  0.7303  0.7303  0.6397  0.5951  0.5951  0.4262  0.4262
  0.2067  0.2067  0.2920  0.2920  0.0988  0.1397  0.0437  0.0437  0.0467  0.0151
  0.0151  0.0001  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92777792
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.26185608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10081565
  PAW double counting   =     21635.21786173   -21685.11763110
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.42164956
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44763398 eV

  energy without entropy =     -476.44763398  energy(sigma->0) =     -476.44763398


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time      1.8509: real time      1.8601
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time     88.1954: real time     88.9072
 BZINTS: Fermi energy:   -4.483804;  240.000000 electrons
         Band energy:-0.294042E+04;  BLOECHL correction:   -0.003558
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.6173: real time      6.6551
    MIXING:  cpu time      0.2740: real time      0.2759
    --------------------------------------------
      LOOP:  cpu time     96.9777: real time     97.7386

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.8271440E-04  (-0.8732700E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0530810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247667     -0.698816 electrons x Angstroem
 Tr[quadrupol]     -3059.570431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125335 eV
 added-field ion interaction         26.421090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32913E-01    rms(broyden)= 0.32913E-01
  rms(prec ) = 0.41244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0115
  4.5953  3.0353  2.3928  2.3928  2.3726  2.1358  1.7819  1.7819  1.8483  1.6794
  1.6794  1.7212  1.2718  1.2718  1.1588  1.1588  0.4126  0.8371  0.8371  0.7944
  0.7944  0.9186  0.9186  0.8462  0.7005  0.7005  0.6356  0.6192  0.6192  0.4442
  0.4442  0.4561  0.4561  0.2212  0.2212  0.1278  0.0675  0.0675  0.0284  0.0284
  0.0288  0.0012  0.0014  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92436381
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.26229868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10084570
  PAW double counting   =     21635.21913477   -21685.11890428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.41774005
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44755126 eV

  energy without entropy =     -476.44755126  energy(sigma->0) =     -476.44755126


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time      1.8489: real time      1.8587
    SETDIJ:  cpu time      0.0227: real time      0.0228
     EDDAV:  cpu time     83.5920: real time     84.2429
 BZINTS: Fermi energy:   -4.485445;  240.000000 electrons
         Band energy:-0.294037E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      6.5503: real time      6.5874
    MIXING:  cpu time      0.2570: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time     92.2785: real time     92.9782

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.4088107E-02  (-0.4666452E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593542 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245686     -0.697706 electrons x Angstroem
 Tr[quadrupol]     -3059.518872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124937 eV
 added-field ion interaction         26.379139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28656E-01    rms(broyden)= 0.28656E-01
  rms(prec ) = 0.31372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9905
  3.1253  3.1253  2.5621  2.5621  1.8539  1.8539  2.2111  2.0978  1.6552  1.6552
  1.6448  0.3924  1.1757  1.1757  1.2321  0.9020  0.9020  1.0157  1.0157  0.8837
  0.8837  0.6569  0.6569  0.7700  0.6249  0.6249  0.5436  0.5436  0.2625  0.2625
  0.2666  0.1209  0.1209  0.1609  0.0314  0.0201  0.0201  0.0051  0.0025  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88281108
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.26078433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10119942
  PAW double counting   =     21635.23477240   -21685.13465424
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.37385494
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44346316 eV

  energy without entropy =     -476.44346316  energy(sigma->0) =     -476.44346316


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time      1.8542: real time      1.8633
    SETDIJ:  cpu time      0.0210: real time      0.0210
     EDDAV:  cpu time    118.5662: real time    119.5283
 BZINTS: Fermi energy:   -4.489007;  240.000000 electrons
         Band energy:-0.294022E+04;  BLOECHL correction:   -0.004672
       DOS:  cpu time      0.0161: real time      0.0162
    CHARGE:  cpu time      6.6181: real time      6.6695
    MIXING:  cpu time      0.2465: real time      0.2481
    --------------------------------------------
      LOOP:  cpu time    127.3221: real time    128.3464

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.4022935E-02  (-0.1628043E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0658247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244605     -0.697101 electrons x Angstroem
 Tr[quadrupol]     -3059.798506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124721 eV
 added-field ion interaction         26.356248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27714E-01    rms(broyden)= 0.27713E-01
  rms(prec ) = 0.33215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0046
  3.9182  2.7976  2.7976  1.7926  1.7926  2.2650  2.2650  2.0963  1.7260  1.7260
  1.6069  0.4484  1.0724  1.0724  1.3034  1.1678  1.1678  1.0732  1.0732  0.8936
  0.8936  0.7280  0.7280  0.8232  0.6231  0.6231  0.5799  0.5799  0.3888  0.2283
  0.2283  0.2663  0.1078  0.1078  0.1519  0.0259  0.0221  0.0221  0.0033  0.0020
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.86013661
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.39687372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10141514
  PAW double counting   =     21635.29059921   -21685.19067026
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.21914054
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44748609 eV

  energy without entropy =     -476.44748609  energy(sigma->0) =     -476.44748609


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time      1.8580: real time      1.8689
    SETDIJ:  cpu time      0.0248: real time      0.0250
     EDDAV:  cpu time    116.2523: real time    117.1968
 BZINTS: Fermi energy:   -4.487620;  240.000000 electrons
         Band energy:-0.294027E+04;  BLOECHL correction:   -0.004485
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.6033: real time      6.6465
    MIXING:  cpu time      0.2561: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    125.0112: real time    126.0111

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.8546924E-03  (-0.1009804E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0582759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249505     -0.699846 electrons x Angstroem
 Tr[quadrupol]     -3060.032229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125705 eV
 added-field ion interaction         26.460014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30043E-01    rms(broyden)= 0.30043E-01
  rms(prec ) = 0.32810E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0322
  3.7179  3.7179  3.2209  2.3231  2.3231  1.5223  1.5223  0.7978  2.0038  2.0038
  1.6467  1.6467  1.6733  1.0426  1.0426  1.2745  1.1688  1.1688  0.7245  0.7245
  0.9294  0.9294  0.8446  0.6747  0.6747  0.6591  0.6454  0.6454  0.4044  0.4044
  0.4900  0.2901  0.0877  0.0877  0.1209  0.1209  0.0263  0.0241  0.0134  0.0134
  0.0009  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96291873
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.45165450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10048785
  PAW double counting   =     21635.18592251   -21685.08561267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.26745016
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44834078 eV

  energy without entropy =     -476.44834078  energy(sigma->0) =     -476.44834078


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time      1.8534: real time      1.8628
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time    105.7932: real time    106.8119
 BZINTS: Fermi energy:   -4.485147;  240.000000 electrons
         Band energy:-0.294028E+04;  BLOECHL correction:   -0.002337
       DOS:  cpu time      0.0167: real time      0.0169
    CHARGE:  cpu time      6.6133: real time      6.6590
    MIXING:  cpu time      0.2668: real time      0.2688
    --------------------------------------------
      LOOP:  cpu time    114.5655: real time    115.6418

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.2305634E-02  (-0.1239215E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0604591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247555     -0.698754 electrons x Angstroem
 Tr[quadrupol]     -3059.842141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125313 eV
 added-field ion interaction         26.418729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31679E-01    rms(broyden)= 0.31679E-01
  rms(prec ) = 0.32684E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0266
  3.3393  2.9917  2.9917  2.4561  2.4561  1.6381  1.6381  2.0960  1.9845  1.6324
  1.6324  1.6695  1.4867  1.4867  0.9284  0.9284  1.3393  0.9496  0.9496  0.8838
  0.8838  0.8515  0.7381  0.7381  0.6345  0.6345  0.4533  0.4533  0.6357  0.6357
  0.6896  0.4456  0.2405  0.2405  0.1331  0.1331  0.0387  0.0387  0.0162  0.0162
  0.0109  0.0016  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92202495
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.39810072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10116774
  PAW double counting   =     21635.13960697   -21685.03904479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.27873676
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44603515 eV

  energy without entropy =     -476.44603515  energy(sigma->0) =     -476.44603515


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time      1.8536: real time      1.8630
    SETDIJ:  cpu time      0.0246: real time      0.0247
     EDDAV:  cpu time     92.7820: real time     93.4975
 BZINTS: Fermi energy:   -4.487457;  240.000000 electrons
         Band energy:-0.294023E+04;  BLOECHL correction:   -0.002537
       DOS:  cpu time      0.0172: real time      0.0172
    CHARGE:  cpu time      6.5840: real time      6.6229
    MIXING:  cpu time      0.2717: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time    101.5328: real time    102.2982

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.7312421E-04  (-0.3130334E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0605442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247530     -0.698739 electrons x Angstroem
 Tr[quadrupol]     -3059.970882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125308 eV
 added-field ion interaction         26.418189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31968E-01    rms(broyden)= 0.31968E-01
  rms(prec ) = 0.32926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0524
  3.3429  2.9821  2.9821  2.6142  2.6142  1.7770  1.7770  2.1118  2.0313  1.7339
  1.7339  1.1037  1.1037  1.7211  1.5751  1.5751  1.3598  0.9347  0.9347  0.9364
  0.9364  0.6989  0.6989  0.7540  0.7540  0.6537  0.6537  0.7730  0.6658  0.6658
  0.4012  0.4012  0.2240  0.2240  0.4810  0.1310  0.1310  0.0274  0.0274  0.0223
  0.0223  0.0121  0.0014  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92149095
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.44438591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10108424
  PAW double counting   =     21635.14487409   -21685.04434612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.23172674
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44596202 eV

  energy without entropy =     -476.44596202  energy(sigma->0) =     -476.44596202


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time      1.8545: real time      1.8638
    SETDIJ:  cpu time      0.0247: real time      0.0247
     EDDAV:  cpu time     92.7566: real time     93.5013
 BZINTS: Fermi energy:   -4.487202;  240.000000 electrons
         Band energy:-0.294024E+04;  BLOECHL correction:   -0.002507
       DOS:  cpu time      0.0161: real time      0.0162
    CHARGE:  cpu time      6.6189: real time      6.6615
    MIXING:  cpu time      0.2584: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    101.5291: real time    102.3274

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.3849265E-05  (-0.3008545E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0605322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247483     -0.698713 electrons x Angstroem
 Tr[quadrupol]     -3059.952617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125298 eV
 added-field ion interaction         26.417208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31904E-01    rms(broyden)= 0.31904E-01
  rms(prec ) = 0.32870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9838
  3.7460  2.5647  2.5647  1.9568  1.9568  2.3527  2.1332  1.9457  1.9457  0.8593
  1.5304  1.5304  1.2553  1.2553  0.9036  0.9036  0.3719  1.0043  1.0043  0.7885
  0.7885  0.8866  0.6820  0.6820  0.7194  0.7194  0.4692  0.4692  0.5671  0.2833
  0.2135  0.1019  0.0568  0.0568  0.0496  0.0169  0.0070  0.0070  0.0020  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92051866
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.43713769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10110983
  PAW double counting   =     21635.14473214   -21685.04420948
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.23801911
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44595818 eV

  energy without entropy =     -476.44595818  energy(sigma->0) =     -476.44595818


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time      1.8545: real time      1.8637
    SETDIJ:  cpu time      0.0232: real time      0.0232
     EDDAV:  cpu time     95.6459: real time     96.4262
 BZINTS: Fermi energy:   -4.487827;  240.000000 electrons
         Band energy:-0.294027E+04;  BLOECHL correction:   -0.002180
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      6.5879: real time      6.6326
    MIXING:  cpu time      0.2458: real time      0.2471
    --------------------------------------------
      LOOP:  cpu time    104.3745: real time    105.2102

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.4463731E-03  (-0.2190838E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0603584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247173     -0.698540 electrons x Angstroem
 Tr[quadrupol]     -3059.911338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125236 eV
 added-field ion interaction         26.410637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30545E-01    rms(broyden)= 0.30545E-01
  rms(prec ) = 0.31691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9953
  3.7125  1.9896  1.9896  2.4891  2.4707  2.4707  2.1300  1.9955  1.9955  0.7449
  0.7449  1.6097  1.6097  1.2270  1.2270  0.9705  0.9705  1.1284  1.1284  0.7298
  0.7298  0.7458  0.7458  0.7715  0.7150  0.7150  0.5402  0.5402  0.5848  0.3379
  0.3379  0.2726  0.1998  0.0673  0.0673  0.0662  0.0139  0.0139  0.0049  0.0014
  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91401047
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.39745927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10114910
  PAW double counting   =     21635.15189600   -21685.05158579
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.27056978
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44551180 eV

  energy without entropy =     -476.44551180  energy(sigma->0) =     -476.44551180


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time      1.8547: real time      1.8643
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time    107.7660: real time    108.6306
 BZINTS: Fermi energy:   -4.487887;  240.000000 electrons
         Band energy:-0.294030E+04;  BLOECHL correction:   -0.001788
       DOS:  cpu time      0.0156: real time      0.0157
    CHARGE:  cpu time      6.6209: real time      6.6622
    MIXING:  cpu time      0.2562: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    116.5357: real time    117.4527

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.4433496E-03  (-0.2486923E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0601403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247076     -0.698485 electrons x Angstroem
 Tr[quadrupol]     -3059.880911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125216 eV
 added-field ion interaction         26.408580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29702E-01    rms(broyden)= 0.29702E-01
  rms(prec ) = 0.31094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9997
  3.7169  1.8771  1.8771  2.5029  2.4120  2.4120  2.0559  2.0559  2.1035  0.8256
  0.8256  1.6137  1.6137  1.2975  1.2975  0.9983  0.9983  1.0127  1.0127  1.0161
  0.7497  0.7497  0.5837  0.5837  0.8485  0.8485  0.7055  0.7055  0.5788  0.5788
  0.5848  0.3589  0.2346  0.1493  0.0716  0.0716  0.0190  0.0190  0.0127  0.0035
  0.0033  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91197238
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.36366629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10122757
  PAW double counting   =     21635.17003186   -21685.06983192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.30184951
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44506845 eV

  energy without entropy =     -476.44506845  energy(sigma->0) =     -476.44506845


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time      1.8573: real time      1.8674
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time     82.7502: real time     83.3982
 BZINTS: Fermi energy:   -4.487064;  240.000000 electrons
         Band energy:-0.294031E+04;  BLOECHL correction:   -0.001890
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.5805: real time      6.6269
    MIXING:  cpu time      0.2650: real time      0.2667
    --------------------------------------------
      LOOP:  cpu time     91.4904: real time     92.1967

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1912770E-03  (-0.6332141E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0601994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247264     -0.698590 electrons x Angstroem
 Tr[quadrupol]     -3059.874097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125254 eV
 added-field ion interaction         26.412560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29938E-01    rms(broyden)= 0.29938E-01
  rms(prec ) = 0.31254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0257
  3.6761  1.9139  1.9139  2.5799  2.5799  2.5945  2.0920  2.0920  2.0960  1.6845
  1.6845  0.7710  0.7710  1.3356  1.3356  1.4086  1.4086  1.0314  1.0314  0.7738
  0.7738  0.8533  0.8533  0.8001  0.8001  0.6687  0.6687  0.6709  0.6709  0.4735
  0.4735  0.5630  0.2957  0.2957  0.2374  0.0634  0.0634  0.0013  0.0001  0.0078
  0.0299  0.0299  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91591537
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.36002348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10129616
  PAW double counting   =     21635.15424769   -21685.05401654
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.30972640
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44525973 eV

  energy without entropy =     -476.44525973  energy(sigma->0) =     -476.44525973


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time      1.8555: real time      1.8654
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time     81.9890: real time     82.8594
 BZINTS: Fermi energy:   -4.486311;  240.000000 electrons
         Band energy:-0.294032E+04;  BLOECHL correction:   -0.001981
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      6.6231: real time      6.6633
    MIXING:  cpu time      0.2750: real time      0.2772
    --------------------------------------------
      LOOP:  cpu time     90.7789: real time     91.7019

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1674123E-03  (-0.6647895E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0602615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247694     -0.698832 electrons x Angstroem
 Tr[quadrupol]     -3059.897248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125341 eV
 added-field ion interaction         26.421675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30211E-01    rms(broyden)= 0.30211E-01
  rms(prec ) = 0.31459E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0405
  3.5917  2.6008  2.6008  2.8200  2.5914  2.1913  2.0883  2.0883  2.0628  1.7519
  1.7519  1.4573  1.4573  0.7838  0.7838  1.2425  0.9846  0.9846  1.0310  1.0310
  0.8401  0.8401  0.6651  0.6651  0.7465  0.7465  0.7754  0.7754  0.6658  0.6658
  0.4783  0.4783  0.5390  0.2392  0.2392  0.1992  0.1310  0.0715  0.0715  0.0236
  0.0236  0.0046  0.0013  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92494392
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35749492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10128022
  PAW double counting   =     21635.10522541   -21685.00495295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.32147630
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44542714 eV

  energy without entropy =     -476.44542714  energy(sigma->0) =     -476.44542714


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time      1.8518: real time      1.8632
    SETDIJ:  cpu time      0.0242: real time      0.0243
     EDDAV:  cpu time     94.3917: real time     95.1896
 BZINTS: Fermi energy:   -4.486217;  240.000000 electrons
         Band energy:-0.294032E+04;  BLOECHL correction:   -0.001990
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.5788: real time      6.6214
    MIXING:  cpu time      0.2539: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    103.1173: real time    103.9708

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.2085474E-04  (-0.1564563E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0602688 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247745     -0.698860 electrons x Angstroem
 Tr[quadrupol]     -3059.897668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125351 eV
 added-field ion interaction         26.422754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30243E-01    rms(broyden)= 0.30243E-01
  rms(prec ) = 0.31484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0055
  3.6699  2.7325  2.7325  2.8484  2.4293  2.1180  2.1180  2.0113  1.7191  0.8096
  0.8096  1.2563  1.2563  1.3262  1.0741  1.0741  1.0253  1.0253  0.9253  0.9253
  0.6717  0.6717  0.7030  0.7030  0.5289  0.5289  0.6725  0.6293  0.3554  0.2676
  0.1633  0.0961  0.0961  0.0994  0.0994  0.0195  0.0127  0.0127  0.0003  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92601177
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35735985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10127499
  PAW double counting   =     21635.10005567   -21684.99977619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.32270185
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44544800 eV

  energy without entropy =     -476.44544800  energy(sigma->0) =     -476.44544800


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time      1.8553: real time      1.8646
    SETDIJ:  cpu time      0.0236: real time      0.0237
     EDDAV:  cpu time     85.1945: real time     85.8874
 BZINTS: Fermi energy:   -4.487803;  240.000000 electrons
         Band energy:-0.294029E+04;  BLOECHL correction:   -0.001958
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      6.6047: real time      6.6456
    MIXING:  cpu time      0.2560: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time     93.9508: real time     94.6954

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2111525E-03  (-0.2905968E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0602435 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247846     -0.698916 electrons x Angstroem
 Tr[quadrupol]     -3059.983576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125371 eV
 added-field ion interaction         26.424886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30012E-01    rms(broyden)= 0.30012E-01
  rms(prec ) = 0.31303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0366
  3.6557  2.8972  2.8972  2.9004  2.3494  2.3494  2.4022  2.3244  1.6814  1.6814
  0.9988  0.9988  0.4434  1.0895  1.0895  0.9936  0.9936  1.0498  1.0498  1.0347
  0.9738  0.7201  0.7201  0.4776  0.4776  0.6679  0.6679  0.7128  0.6436  0.3640
  0.3640  0.2763  0.2763  0.0990  0.0990  0.0260  0.0260  0.0130  0.0130  0.0002
  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92812440
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.38986306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10110565
  PAW double counting   =     21635.09040261   -21684.99016945
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.29188445
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44523684 eV

  energy without entropy =     -476.44523684  energy(sigma->0) =     -476.44523684


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time      1.8497: real time      1.8590
    SETDIJ:  cpu time      0.0260: real time      0.0260
     EDDAV:  cpu time     83.7402: real time     84.4257
 BZINTS: Fermi energy:   -4.486188;  240.000000 electrons
         Band energy:-0.294032E+04;  BLOECHL correction:   -0.002096
       DOS:  cpu time      0.0175: real time      0.0175
    CHARGE:  cpu time      6.5791: real time      6.6233
    MIXING:  cpu time      0.2540: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time     92.4665: real time     93.2074

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3267238E-03  (-0.3984920E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0603214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247694     -0.698831 electrons x Angstroem
 Tr[quadrupol]     -3059.902369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125341 eV
 added-field ion interaction         26.421670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30513E-01    rms(broyden)= 0.30513E-01
  rms(prec ) = 0.31690E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0527
  3.6693  3.1339  2.7300  2.7300  2.4002  2.4002  2.4028  2.3291  1.4549  1.4549
  1.6626  1.6626  1.3916  1.1161  1.1161  0.9992  0.9992  1.0661  1.0661  0.8839
  0.8839  0.6754  0.6754  0.4849  0.4849  0.6753  0.6753  0.6417  0.5339  0.4554
  0.4554  0.2770  0.2770  0.0910  0.0710  0.0710  0.0408  0.0408  0.0039  0.0039
  0.0009  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92493847
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35675177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10124570
  PAW double counting   =     21635.11093441   -21685.01063968
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.32233816
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44556357 eV

  energy without entropy =     -476.44556357  energy(sigma->0) =     -476.44556357


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time      1.8573: real time      1.8700
    SETDIJ:  cpu time      0.0234: real time      0.0235
     EDDAV:  cpu time     96.0726: real time     96.8737
 BZINTS: Fermi energy:   -4.488388;  240.000000 electrons
         Band energy:-0.294021E+04;  BLOECHL correction:   -0.004200
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      6.6284: real time      6.6747
    MIXING:  cpu time      0.2670: real time      0.2683
    --------------------------------------------
      LOOP:  cpu time    104.8654: real time    105.7270

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.1502624E-02  (-0.3098959E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247170     -0.698538 electrons x Angstroem
 Tr[quadrupol]     -3060.086182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125235 eV
 added-field ion interaction         26.410578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28305E-01    rms(broyden)= 0.28305E-01
  rms(prec ) = 0.28717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0398
  3.9673  2.8045  2.8045  2.9726  2.3271  2.3271  2.4168  2.3028  1.4899  1.4899
  1.6590  1.6590  1.3169  1.0172  1.0172  1.0925  1.0925  1.0058  1.0058  0.9029
  0.9029  0.9214  0.6535  0.6535  0.6733  0.6733  0.5021  0.5021  0.5185  0.3803
  0.3803  0.3078  0.3078  0.1087  0.1087  0.1745  0.1745  0.0318  0.0318  0.0157
  0.0157  0.0030  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91395139
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.46419551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10122922
  PAW double counting   =     21635.06920856   -21684.96906016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.20524716
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44706619 eV

  energy without entropy =     -476.44706619  energy(sigma->0) =     -476.44706619


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time      1.8628: real time      1.8723
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time    115.7920: real time    116.6737
 BZINTS: Fermi energy:   -4.492319;  240.000000 electrons
         Band energy:-0.294013E+04;  BLOECHL correction:   -0.004369
       DOS:  cpu time      0.0149: real time      0.0150
    CHARGE:  cpu time      6.6003: real time      6.6397
    MIXING:  cpu time      0.2726: real time      0.2741
    --------------------------------------------
      LOOP:  cpu time    124.5658: real time    125.4980

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.3750381E-03  (-0.1014369E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0658206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247060     -0.698476 electrons x Angstroem
 Tr[quadrupol]     -3060.282120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125213 eV
 added-field ion interaction         26.408246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26466E-01    rms(broyden)= 0.26466E-01
  rms(prec ) = 0.31904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0336
  4.0035  2.8493  2.8493  2.9216  2.4231  2.4231  2.3504  2.2632  1.3965  1.3965
  1.8649  1.5693  1.3171  0.9993  0.9993  1.1723  1.1723  0.3373  0.3373  0.8716
  0.8716  0.9335  0.9335  0.9197  0.6525  0.6525  0.4347  0.4347  0.7098  0.7098
  0.5641  0.5641  0.5742  0.3377  0.2556  0.1927  0.0632  0.0632  0.0337  0.0337
  0.0110  0.0110  0.0022  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91164181
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.53913800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10086487
  PAW double counting   =     21635.07077145   -21684.97078765
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.12784117
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44744123 eV

  energy without entropy =     -476.44744123  energy(sigma->0) =     -476.44744123


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time      1.8624: real time      1.8733
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time    102.4375: real time    103.2697
 BZINTS: Fermi energy:   -4.490288;  240.000000 electrons
         Band energy:-0.294015E+04;  BLOECHL correction:   -0.004448
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6404: real time      6.6806
    MIXING:  cpu time      0.2565: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    111.2360: real time    112.1209

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.4198580E-04  (-0.3286133E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0657833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247779     -0.698879 electrons x Angstroem
 Tr[quadrupol]     -3060.274093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125358 eV
 added-field ion interaction         26.423472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26316E-01    rms(broyden)= 0.26316E-01
  rms(prec ) = 0.31913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0666
  3.7596  2.6677  2.6677  2.9018  1.7053  1.7053  2.2750  2.1337  2.1337  1.9440
  1.7575  1.7575  1.4373  0.9699  0.9699  0.8640  0.8640  0.9666  0.9666  0.9786
  0.9786  0.4302  0.4302  0.6005  0.6005  0.8034  0.6017  0.6017  0.6031  0.6031
  0.4374  0.2803  0.1564  0.0380  0.0268  0.0155  0.0155  0.0126  0.0004  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92672342
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.53528973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10107138
  PAW double counting   =     21634.99259388   -21684.89257982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.14696584
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44739924 eV

  energy without entropy =     -476.44739924  energy(sigma->0) =     -476.44739924


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time      1.8921: real time      1.9029
    SETDIJ:  cpu time      0.0225: real time      0.0225
     EDDAV:  cpu time    119.5482: real time    120.4719
 BZINTS: Fermi energy:   -4.496386;  240.000000 electrons
         Band energy:-0.293989E+04;  BLOECHL correction:   -0.004790
       DOS:  cpu time      0.0165: real time      0.0165
    CHARGE:  cpu time      6.5893: real time      6.6415
    MIXING:  cpu time      0.2467: real time      0.2480
    --------------------------------------------
      LOOP:  cpu time    128.3153: real time    129.3034

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1134939E-02  (-0.1260867E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0658585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257757     -0.704468 electrons x Angstroem
 Tr[quadrupol]     -3061.434705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127371 eV
 added-field ion interaction         26.634766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25406E-01    rms(broyden)= 0.25406E-01
  rms(prec ) = 0.31212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0655
  3.8311  2.9276  2.2119  2.2119  1.9875  1.9875  2.3124  2.3124  2.1887  2.1887
  1.7039  1.7039  1.4499  0.9687  0.9687  0.9972  0.9972  0.9289  0.9289  0.7170
  0.7170  0.4490  0.4490  0.9233  0.9233  0.6029  0.6029  0.6937  0.6937  0.6098
  0.6098  0.3586  0.2944  0.1375  0.0296  0.0296  0.0199  0.0066  0.0066  0.0004
  0.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.13600503
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.00575618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09910703
  PAW double counting   =     21634.56625809   -21684.46575982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.88543580
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44853418 eV

  energy without entropy =     -476.44853418  energy(sigma->0) =     -476.44853418


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time      1.9002: real time      1.9097
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time    112.8675: real time    113.7343
 BZINTS: Fermi energy:   -4.494106;  240.000000 electrons
         Band energy:-0.293994E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5742: real time      6.6135
    MIXING:  cpu time      0.2571: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    121.6241: real time    122.5413

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2067483E-02  (-0.1712582E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0573423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263251     -0.707544 electrons x Angstroem
 Tr[quadrupol]     -3061.662780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128486 eV
 added-field ion interaction         26.751096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27192E-01    rms(broyden)= 0.27191E-01
  rms(prec ) = 0.30964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0662
  3.6407  2.9284  2.1592  2.1592  2.3310  2.3310  2.2865  2.2865  2.2199  2.2199
  1.8087  1.5637  1.4326  0.9934  0.9934  0.9580  0.9580  0.9722  0.9722  0.9530
  0.9530  0.8951  0.6860  0.6860  0.4516  0.4516  0.6736  0.6736  0.6067  0.6067
  0.5076  0.5076  0.3402  0.3402  0.1382  0.0273  0.0273  0.0146  0.0120  0.0120
  0.0004  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.25121974
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291797.06782205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09836913
  PAW double counting   =     21634.29806570   -21684.19755167
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.93579502
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44646670 eV

  energy without entropy =     -476.44646670  energy(sigma->0) =     -476.44646670


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time      1.8911: real time      1.9002
    SETDIJ:  cpu time      0.0289: real time      0.0290
     EDDAV:  cpu time    119.4930: real time    120.4528
 BZINTS: Fermi energy:   -4.490205;  240.000000 electrons
         Band energy:-0.294004E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      6.5475: real time      6.5892
    MIXING:  cpu time      0.2638: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    128.2322: real time    129.2445

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.2706974E-04  (-0.7600011E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0572428 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262880     -0.707337 electrons x Angstroem
 Tr[quadrupol]     -3061.430096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128410 eV
 added-field ion interaction         26.743246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27846E-01    rms(broyden)= 0.27846E-01
  rms(prec ) = 0.31545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0533
  3.6679  2.3956  2.3956  2.9340  2.1447  2.1447  2.2828  2.2828  2.1899  2.1899
  1.8089  1.6099  1.4311  0.9801  0.9801  0.9545  0.9545  1.0207  1.0207  0.9656
  0.9656  0.8700  0.6724  0.6724  0.4778  0.4778  0.6772  0.6772  0.6077  0.6077
  0.5289  0.5289  0.2738  0.2738  0.3280  0.1135  0.1135  0.0259  0.0259  0.0053
  0.0053  0.0005  0.0111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.24344450
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.95397600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09880550
  PAW double counting   =     21634.29725105   -21684.19658057
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.04243157
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44643963 eV

  energy without entropy =     -476.44643963  energy(sigma->0) =     -476.44643963


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time      1.8890: real time      1.8993
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time    120.3157: real time    121.2356
 BZINTS: Fermi energy:   -4.488843;  240.000000 electrons
         Band energy:-0.294008E+04;  BLOECHL correction:   -0.001501
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6383: real time      6.6842
    MIXING:  cpu time      0.2764: real time      0.2779
    --------------------------------------------
      LOOP:  cpu time    129.1595: real time    130.1372

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1550403E-02  (-0.1763117E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0572368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263219     -0.707527 electrons x Angstroem
 Tr[quadrupol]     -3061.390778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128479 eV
 added-field ion interaction         26.750426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27350E-01    rms(broyden)= 0.27350E-01
  rms(prec ) = 0.31041E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0415
  3.4038  2.9314  2.9314  2.9136  1.9236  1.9236  2.2269  2.2269  2.0850  2.0850
  2.0317  1.5521  1.5521  0.9557  0.9557  1.0396  1.0396  0.8841  0.8841  0.8696
  0.8581  0.8581  0.7999  0.7999  0.5022  0.5022  0.5946  0.5946  0.3077  0.3077
  0.6829  0.5410  0.5410  0.4820  0.4820  0.2075  0.2075  0.0827  0.0121  0.0121
  0.0162  0.0162  0.0003  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.25055583
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.92996957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09892506
  PAW double counting   =     21634.28225309   -21684.18153144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.07527049
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44799003 eV

  energy without entropy =     -476.44799003  energy(sigma->0) =     -476.44799003


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time      1.8816: real time      1.8915
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time     85.6897: real time     86.3513
 BZINTS: Fermi energy:   -4.489005;  240.000000 electrons
         Band energy:-0.294008E+04;  BLOECHL correction:   -0.000783
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.5843: real time      6.6237
    MIXING:  cpu time      0.2571: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time     94.4546: real time     95.1671

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.2746663E-02  (-0.5227457E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0572266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260019     -0.705734 electrons x Angstroem
 Tr[quadrupol]     -3061.136472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127829 eV
 added-field ion interaction         26.682659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27651E-01    rms(broyden)= 0.27651E-01
  rms(prec ) = 0.31313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  3.0150  3.0150  3.4768  3.1123  2.5227  1.5738  1.5738  2.1543  2.0049  1.9588
  1.7092  1.7092  1.0343  1.0343  0.8638  0.8638  0.7855  0.7855  0.8973  0.8973
  0.3721  0.3721  0.8070  0.7310  0.7310  0.7351  0.5644  0.5644  0.5792  0.3755
  0.3755  0.3687  0.1314  0.1604  0.1604  0.0198  0.0198  0.0114  0.0006  0.0170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.18343916
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.85168183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09956586
  PAW double counting   =     21634.42070508   -21684.32018893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.08413017
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44524337 eV

  energy without entropy =     -476.44524337  energy(sigma->0) =     -476.44524337


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time      1.8566: real time      1.8666
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    126.0815: real time    127.1197
 BZINTS: Fermi energy:   -4.452685;  240.000000 electrons
         Band energy:-0.294177E+04;  BLOECHL correction:   -0.009382
       DOS:  cpu time      0.0168: real time      0.0168
    CHARGE:  cpu time      6.6389: real time      6.6809
    MIXING:  cpu time      0.2468: real time      0.2483
    --------------------------------------------
      LOOP:  cpu time    134.8614: real time    135.9532

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.1112950E+00  (-0.2889352E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0080388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256710     -0.703881 electrons x Angstroem
 Tr[quadrupol]     -3057.391571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127158 eV
 added-field ion interaction         26.612582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49637E+00    rms(broyden)= 0.49637E+00
  rms(prec ) = 0.62063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0317
  3.2465  3.2465  3.2338  3.2338  2.4886  1.9743  1.9743  1.9636  1.8062  1.8062
  1.4176  1.4176  0.5376  0.5376  0.8595  0.8595  0.9991  0.9991  0.9371  0.9371
  0.7608  0.7608  0.8143  0.7087  0.7087  0.7083  0.5627  0.5627  0.5612  0.4424
  0.2109  0.2109  0.3290  0.2317  0.0827  0.0827  0.0521  0.0194  0.0007  0.0020
  0.0112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.11403214
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.21642835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10565775
  PAW double counting   =     21634.70719865   -21684.60424566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.76980040
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55653840 eV

  energy without entropy =     -476.55653840  energy(sigma->0) =     -476.55653840


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time      1.8691: real time      1.8803
    SETDIJ:  cpu time      0.0206: real time      0.0207
     EDDAV:  cpu time    127.6974: real time    128.7219
 BZINTS: Fermi energy:   -4.488007;  240.000000 electrons
         Band energy:-0.294030E+04;  BLOECHL correction:   -0.002439
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      6.5850: real time      6.6248
    MIXING:  cpu time      0.2541: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    136.4435: real time    137.5203

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.1109444E+00  (-0.2675579E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0604106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257263     -0.704191 electrons x Angstroem
 Tr[quadrupol]     -3060.887175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127271 eV
 added-field ion interaction         26.624312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31486E-01    rms(broyden)= 0.31463E-01
  rms(prec ) = 0.32456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0368
  3.3270  3.3270  3.2985  3.1554  2.4827  1.4739  1.4739  1.9817  1.9817  1.9953
  1.7844  1.7844  0.9172  0.9172  1.0394  1.0394  0.1634  0.7681  0.7681  0.2754
  0.2754  0.4919  0.4919  0.9269  0.9269  0.9615  0.6731  0.6731  0.8185  0.7300
  0.7300  0.2488  0.2488  0.5460  0.3904  0.3310  0.0529  0.0441  0.0220  0.0037
  0.0037  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.12565033
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.57449293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10006063
  PAW double counting   =     21634.68758049   -21684.58742218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.30401783
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44559402 eV

  energy without entropy =     -476.44559402  energy(sigma->0) =     -476.44559402


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time      1.8637: real time      1.8733
    SETDIJ:  cpu time      0.0221: real time      0.0222
     EDDAV:  cpu time    116.9379: real time    117.8601
 BZINTS: Fermi energy:   -4.480357;  240.000000 electrons
         Band energy:-0.294039E+04;  BLOECHL correction:   -0.002631
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.6244: real time      6.6640
    MIXING:  cpu time      0.2655: real time      0.2676
    --------------------------------------------
      LOOP:  cpu time    125.7299: real time    126.7034

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1317189E-02  (-0.1425258E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0604890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257224     -0.704169 electrons x Angstroem
 Tr[quadrupol]     -3060.553262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127262 eV
 added-field ion interaction         26.623468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35081E-01    rms(broyden)= 0.35081E-01
  rms(prec ) = 0.35847E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0472
  3.1107  3.1107  3.3625  3.1389  2.4932  2.1448  2.1448  1.4826  1.4826  2.0206
  1.7991  1.7991  1.6454  0.6273  0.6273  0.8384  0.8384  0.9925  0.9925  1.0491
  0.1357  0.1357  0.7391  0.7391  0.2446  0.2446  0.8243  0.8243  0.6807  0.6807
  0.7946  0.7946  0.6764  0.4951  0.4951  0.3865  0.3173  0.0710  0.0194  0.0194
  0.0045  0.0045  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.12481498
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.49422933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10055665
  PAW double counting   =     21634.70165835   -21684.60144165
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.38531768
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44691121 eV

  energy without entropy =     -476.44691121  energy(sigma->0) =     -476.44691121


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time      1.8624: real time      1.8731
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time    116.5381: real time    117.4478
 BZINTS: Fermi energy:   -4.468263;  240.000000 electrons
         Band energy:-0.294055E+04;  BLOECHL correction:   -0.004626
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      6.5900: real time      6.6399
    MIXING:  cpu time      0.2747: real time      0.2764
    --------------------------------------------
      LOOP:  cpu time    125.3038: real time    126.2761

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.5119548E-02  (-0.1641801E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0554945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259709     -0.705561 electrons x Angstroem
 Tr[quadrupol]     -3060.198545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127766 eV
 added-field ion interaction         26.676093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86114E-01    rms(broyden)= 0.86113E-01
  rms(prec ) = 0.88958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0357
  3.0771  3.0771  3.3628  3.1048  2.4943  2.1788  2.0848  2.0848  1.4684  1.4684
  1.9793  1.7389  1.7389  0.6828  0.6828  0.9604  0.9604  0.7972  0.7972  0.7827
  0.7827  0.8148  0.8148  0.9447  0.8749  0.8749  0.3886  0.3886  0.5973  0.5973
  0.6897  0.1162  0.1311  0.1311  0.5088  0.4815  0.3859  0.3150  0.1689  0.0155
  0.0155  0.0072  0.0018  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.17693611
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.38337138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10074900
  PAW double counting   =     21634.65723910   -21684.55670012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.55393093
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45203076 eV

  energy without entropy =     -476.45203076  energy(sigma->0) =     -476.45203076


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time      1.8624: real time      1.8744
    SETDIJ:  cpu time      0.0159: real time      0.0160
     EDDAV:  cpu time    114.8323: real time    115.7434
 BZINTS: Fermi energy:   -4.471299;  240.000000 electrons
         Band energy:-0.294059E+04;  BLOECHL correction:   -0.003635
       DOS:  cpu time      0.0168: real time      0.0172
    CHARGE:  cpu time      6.6368: real time      6.6800
    MIXING:  cpu time      0.2569: real time      0.2582
    --------------------------------------------
      LOOP:  cpu time    123.6211: real time    124.5891

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.2879555E-02  (-0.5133349E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0615000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256829     -0.703948 electrons x Angstroem
 Tr[quadrupol]     -3060.177807

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127183 eV
 added-field ion interaction         26.615103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87892E-01    rms(broyden)= 0.87892E-01
  rms(prec ) = 0.88528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9804
  3.3405  2.5346  2.5346  2.3653  2.2361  2.2361  2.2210  1.4195  1.4195  1.5449
  1.5449  1.2696  1.2696  1.0950  1.0950  0.7590  0.7590  0.8211  0.8211  0.8837
  0.8837  0.8759  0.7564  0.7564  0.1225  0.3804  0.3804  0.5511  0.5511  0.1816
  0.1816  0.5454  0.3976  0.3976  0.0479  0.0119  0.0119  0.0018  0.0026  0.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.11652977
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.28862188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10117791
  PAW double counting   =     21634.77134244   -21684.67103125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58559567
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44915121 eV

  energy without entropy =     -476.44915121  energy(sigma->0) =     -476.44915121


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time      1.8621: real time      1.8713
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time     99.0739: real time     99.8488
 BZINTS: Fermi energy:   -4.473212;  240.000000 electrons
         Band energy:-0.294050E+04;  BLOECHL correction:   -0.001902
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.5873: real time      6.6262
    MIXING:  cpu time      0.2467: real time      0.2480
    --------------------------------------------
      LOOP:  cpu time    107.8086: real time    108.6331

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.2262991E-02  (-0.3152317E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0603715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256959     -0.704021 electrons x Angstroem
 Tr[quadrupol]     -3060.316364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127209 eV
 added-field ion interaction         26.617872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32686E-01    rms(broyden)= 0.32684E-01
  rms(prec ) = 0.33660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0051
  3.7743  2.7767  2.5714  2.5714  2.4306  1.9813  1.9813  1.9685  1.4396  1.4396
  1.3872  1.3872  1.2229  1.2229  1.1113  1.1113  0.7721  0.7721  0.7906  0.7906
  0.7977  0.7977  0.1869  0.7457  0.7026  0.7026  0.6480  0.6480  0.5458  0.3595
  0.3595  0.3928  0.3928  0.1699  0.1699  0.0469  0.0133  0.0133  0.0031  0.0076
  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.11927230
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.37278942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10058060
  PAW double counting   =     21634.55727801   -21684.45692068
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.50135650
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44688822 eV

  energy without entropy =     -476.44688822  energy(sigma->0) =     -476.44688822


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time      1.8576: real time      1.8671
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    122.0765: real time    123.0668
 BZINTS: Fermi energy:   -4.462534;  240.000000 electrons
         Band energy:-0.294065E+04;  BLOECHL correction:   -0.002835
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      6.6219: real time      6.6620
    MIXING:  cpu time      0.2577: real time      0.2591
    --------------------------------------------
      LOOP:  cpu time    130.8529: real time    131.8943

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.3124041E-02  (-0.3085667E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0528406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259246     -0.705302 electrons x Angstroem
 Tr[quadrupol]     -3060.050092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127672 eV
 added-field ion interaction         26.666301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34135E-01    rms(broyden)= 0.34134E-01
  rms(prec ) = 0.42288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0023
  3.8647  2.6266  2.6266  2.7326  2.4636  1.4803  1.4803  1.9606  1.9606  1.9254
  1.3970  1.3254  1.3254  1.2074  1.2074  0.3197  0.7147  0.7147  0.7773  0.7773
  0.8679  0.8679  0.9735  0.8347  0.8347  0.6746  0.6746  0.6550  0.5634  0.5634
  0.3550  0.3550  0.2255  0.2255  0.3359  0.1216  0.0399  0.0140  0.0140  0.0031
  0.0082  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.16723789
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.27252152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10101491
  PAW double counting   =     21634.42572923   -21684.32526274
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.65325750
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45001226 eV

  energy without entropy =     -476.45001226  energy(sigma->0) =     -476.45001226


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time      1.8615: real time      1.8706
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time    120.7069: real time    121.6740
 BZINTS: Fermi energy:   -4.461354;  240.000000 electrons
         Band energy:-0.294067E+04;  BLOECHL correction:   -0.002791
       DOS:  cpu time      0.0178: real time      0.0178
    CHARGE:  cpu time      6.5776: real time      6.6233
    MIXING:  cpu time      0.2631: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time    129.4462: real time    130.4697

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.9104044E-04  (-0.4404889E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0528307 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259488     -0.705437 electrons x Angstroem
 Tr[quadrupol]     -3060.087366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127721 eV
 added-field ion interaction         26.671414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34398E-01    rms(broyden)= 0.34398E-01
  rms(prec ) = 0.42526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9999
  3.7253  2.6237  2.6237  2.7300  2.4639  2.1562  1.4473  1.4473  1.9178  1.9178
  0.4842  1.3960  1.3706  1.3706  1.2085  1.2085  0.9477  0.9477  0.7431  0.7431
  0.9756  0.4908  0.4908  0.8561  0.8561  0.7242  0.7242  0.5593  0.5593  0.7607
  0.5691  0.5691  0.3551  0.3551  0.3610  0.1151  0.1151  0.0468  0.0131  0.0131
  0.0036  0.0081  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.17230135
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.26482088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10104933
  PAW double counting   =     21634.51876041   -21684.41823821
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.66620276
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45010330 eV

  energy without entropy =     -476.45010330  energy(sigma->0) =     -476.45010330


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time      1.8567: real time      1.8668
    SETDIJ:  cpu time      0.0235: real time      0.0236
     EDDAV:  cpu time    102.5810: real time    103.3869
 BZINTS: Fermi energy:   -4.461066;  240.000000 electrons
         Band energy:-0.294068E+04;  BLOECHL correction:   -0.002779
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      6.6232: real time      6.6695
    MIXING:  cpu time      0.2758: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time    111.3776: real time    112.2422

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1216944E-03  (-0.6445996E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0528278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259325     -0.705346 electrons x Angstroem
 Tr[quadrupol]     -3060.072888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127688 eV
 added-field ion interaction         26.667973 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34422E-01    rms(broyden)= 0.34422E-01
  rms(prec ) = 0.42551E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9923
  3.6922  2.6577  2.6577  2.4950  2.4950  2.1258  2.1258  1.4157  1.4157  1.8411
  1.4419  1.4419  1.3877  1.2008  1.2008  0.3246  0.7381  0.7381  0.7411  0.7411
  0.9614  0.9614  1.0258  0.8816  0.8816  0.6143  0.6143  0.6724  0.6724  0.7174
  0.5633  0.5633  0.3527  0.3527  0.3105  0.3105  0.1207  0.1207  0.0500  0.0126
  0.0126  0.0033  0.0074  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.16889400
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.24799467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10110572
  PAW double counting   =     21634.54843655   -21684.44794244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.67952823
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44998160 eV

  energy without entropy =     -476.44998160  energy(sigma->0) =     -476.44998160


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time      1.8562: real time      1.8687
    SETDIJ:  cpu time      0.0296: real time      0.0297
     EDDAV:  cpu time     86.1180: real time     86.7848
 BZINTS: Fermi energy:   -4.460880;  240.000000 electrons
         Band energy:-0.294068E+04;  BLOECHL correction:   -0.002777
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.5776: real time      6.6321
    MIXING:  cpu time      0.2549: real time      0.2563
    --------------------------------------------
      LOOP:  cpu time     94.8529: real time     95.5881

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1523722E-03  (-0.4187025E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0528221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259855     -0.705643 electrons x Angstroem
 Tr[quadrupol]     -3060.110872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127796 eV
 added-field ion interaction         26.679187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34488E-01    rms(broyden)= 0.34488E-01
  rms(prec ) = 0.42605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9241
  2.8407  2.8407  2.3414  2.3414  1.4631  1.4631  1.7144  1.7144  1.6941  1.4961
  1.4961  0.9044  0.9044  1.2050  1.2050  0.3929  0.3929  1.0180  0.8747  0.8747
  0.1761  0.7051  0.7051  0.4774  0.4774  0.7524  0.7524  0.6821  0.6821  0.5159
  0.5159  0.4166  0.4166  0.2426  0.2426  0.0110  0.0055  0.0055  0.0014  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.18000078
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.25747149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10098145
  PAW double counting   =     21634.57236784   -21684.47188598
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.68117403
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45013397 eV

  energy without entropy =     -476.45013397  energy(sigma->0) =     -476.45013397


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time      1.8630: real time      1.8725
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time    118.6466: real time    119.5494
 BZINTS: Fermi energy:   -4.472316;  240.000000 electrons
         Band energy:-0.294047E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5701: real time      6.6087
    MIXING:  cpu time      0.2503: real time      0.2521
    --------------------------------------------
      LOOP:  cpu time    127.3581: real time    128.3109

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.5321856E-02  (-0.1884233E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254545     -0.702669 electrons x Angstroem
 Tr[quadrupol]     -3060.152556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126721 eV
 added-field ion interaction         26.566752 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27297E-01    rms(broyden)= 0.27297E-01
  rms(prec ) = 0.30169E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9370
  2.7626  2.7626  2.3955  2.3955  1.9149  1.9149  0.6300  0.6300  1.5756  1.5756
  1.5822  1.5822  1.1318  1.1318  0.3869  1.1522  1.1522  1.1840  1.1840  0.8474
  0.8474  0.7382  0.7382  0.7467  0.7467  0.6903  0.6903  0.5027  0.5027  0.5097
  0.5097  0.4068  0.4068  0.2001  0.2001  0.0416  0.0270  0.0106  0.0024  0.0024
  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.06864025
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.35190075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10118485
  PAW double counting   =     21634.59376940   -21684.49384907
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.46970426
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44481212 eV

  energy without entropy =     -476.44481212  energy(sigma->0) =     -476.44481212


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time      1.8451: real time      1.8541
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time    119.6739: real time    120.6553
 BZINTS: Fermi energy:   -4.474900;  240.000000 electrons
         Band energy:-0.294042E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      6.5407: real time      6.5804
    MIXING:  cpu time      0.2555: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    128.3436: real time    129.3751

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.6233078E-03  (-0.2739583E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593330 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248562     -0.699317 electrons x Angstroem
 Tr[quadrupol]     -3059.719220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125515 eV
 added-field ion interaction         26.440045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26498E-01    rms(broyden)= 0.26498E-01
  rms(prec ) = 0.29462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9414
  2.8462  2.5183  2.5183  2.4231  2.0598  2.0598  1.9244  1.5950  1.5950  0.6762
  0.6762  1.1733  1.1733  0.3907  1.3152  1.3152  1.1161  1.1161  0.7861  0.7861
  1.1059  0.4958  0.4958  0.7707  0.7707  0.8559  0.7030  0.7030  0.6500  0.6423
  0.4512  0.4512  0.4037  0.4037  0.2676  0.2029  0.0681  0.0145  0.0091  0.0028
  0.0028  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.94313873
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.28108488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10213825
  PAW double counting   =     21634.71762974   -21684.61805519
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.41500292
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44418881 eV

  energy without entropy =     -476.44418881  energy(sigma->0) =     -476.44418881


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time      1.8471: real time      1.8562
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time     99.8421: real time    100.6507
 BZINTS: Fermi energy:   -4.475022;  240.000000 electrons
         Band energy:-0.294041E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5607: real time      6.6092
    MIXING:  cpu time      0.2653: real time      0.2673
    --------------------------------------------
      LOOP:  cpu time    108.5383: real time    109.4066

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.9285024E-04  (-0.1519782E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247454     -0.698697 electrons x Angstroem
 Tr[quadrupol]     -3059.630584

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125292 eV
 added-field ion interaction         26.416592 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26239E-01    rms(broyden)= 0.26239E-01
  rms(prec ) = 0.29236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9487
  2.2028  2.2028  2.7915  2.4444  2.4444  2.4840  2.0591  1.5994  1.5994  0.9373
  0.9373  0.4429  0.6138  0.6138  1.3719  1.2916  1.0659  1.0659  1.0984  1.0984
  1.0896  0.7405  0.7405  0.9349  0.7355  0.7355  0.7150  0.7150  0.6186  0.6186
  0.5344  0.5344  0.4212  0.3897  0.3897  0.2203  0.2203  0.0212  0.0401  0.0025
  0.0025  0.0026  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91990871
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.25844088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10235517
  PAW double counting   =     21634.75500530   -21684.65550763
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.41446410
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44409596 eV

  energy without entropy =     -476.44409596  energy(sigma->0) =     -476.44409596


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time      1.8408: real time      1.8519
    SETDIJ:  cpu time      0.0296: real time      0.0297
     EDDAV:  cpu time     92.0029: real time     92.7114
 BZINTS: Fermi energy:   -4.475089;  240.000000 electrons
         Band energy:-0.294041E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5460: real time      6.5866
    MIXING:  cpu time      0.2726: real time      0.2740
    --------------------------------------------
      LOOP:  cpu time    100.6996: real time    101.4613

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.7744497E-05  (-0.2585618E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247651     -0.698807 electrons x Angstroem
 Tr[quadrupol]     -3059.652921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125332 eV
 added-field ion interaction         26.420753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26294E-01    rms(broyden)= 0.26294E-01
  rms(prec ) = 0.29284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9455
  2.2982  2.2982  2.7227  2.4918  2.4577  2.4577  2.1613  1.5279  1.5279  1.3974
  1.3974  0.5088  0.9433  0.9433  0.5264  0.5264  1.2587  1.2587  1.0685  1.0685
  1.0747  0.7533  0.7533  0.8714  0.7400  0.7400  0.6716  0.6716  0.6160  0.6160
  0.5861  0.5861  0.4219  0.4219  0.3969  0.2877  0.2877  0.1414  0.0813  0.0180
  0.0180  0.0054  0.0000  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.92402975
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.26249697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10228419
  PAW double counting   =     21634.75298434   -21684.65348272
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.41446976
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44410370 eV

  energy without entropy =     -476.44410370  energy(sigma->0) =     -476.44410370


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time      1.8424: real time      1.8515
    SETDIJ:  cpu time      0.0227: real time      0.0228
     EDDAV:  cpu time     85.9416: real time     86.6130
 BZINTS: Fermi energy:   -4.474872;  240.000000 electrons
         Band energy:-0.294042E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0067
    CHARGE:  cpu time      6.5764: real time      6.6243
    MIXING:  cpu time      0.2574: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time     94.6467: real time     95.3769

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3501864E-04  (-0.1383804E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248103     -0.699060 electrons x Angstroem
 Tr[quadrupol]     -3059.693121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125423 eV
 added-field ion interaction         26.430329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26370E-01    rms(broyden)= 0.26370E-01
  rms(prec ) = 0.29349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9569
  3.0149  2.2809  2.2809  2.5712  2.5712  2.1768  1.3209  1.3209  1.6420  1.6420
  1.7264  0.5340  0.5340  0.7542  0.7542  1.2916  1.1598  1.1598  0.9665  0.9665
  0.5832  0.5832  0.6796  0.6796  0.7407  0.7407  0.6650  0.6650  0.6253  0.5150
  0.4681  0.1077  0.2130  0.2130  0.0836  0.0185  0.0147  0.0066  0.0028  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.93351494
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.26855212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10218679
  PAW double counting   =     21634.75143537   -21684.65193001
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.41784116
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44413872 eV

  energy without entropy =     -476.44413872  energy(sigma->0) =     -476.44413872


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time      1.8519: real time      1.8626
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time     92.7305: real time     93.5024
 BZINTS: Fermi energy:   -4.473245;  240.000000 electrons
         Band energy:-0.294046E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.5446: real time      6.5875
    MIXING:  cpu time      0.2455: real time      0.2468
    --------------------------------------------
      LOOP:  cpu time    101.4036: real time    102.2306

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.4022318E-03  (-0.3889251E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252425     -0.701481 electrons x Angstroem
 Tr[quadrupol]     -3060.061971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126293 eV
 added-field ion interaction         26.521858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26969E-01    rms(broyden)= 0.26969E-01
  rms(prec ) = 0.29869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9839
  3.6564  2.3086  2.3086  2.5984  2.5984  2.1161  1.7431  1.7431  1.7676  1.3440
  1.3440  0.4862  0.4862  1.3411  1.2276  1.2276  0.8451  0.8451  1.0051  1.0051
  0.1821  0.7314  0.7314  0.5796  0.5796  0.7361  0.7361  0.7191  0.7191  0.6233
  0.5635  0.5112  0.3638  0.2386  0.2386  0.0406  0.0250  0.0152  0.0074  0.0025
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.02417369
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.31936203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10141371
  PAW double counting   =     21634.73188881   -21684.63226271
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.45743988
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44454096 eV

  energy without entropy =     -476.44454096  energy(sigma->0) =     -476.44454096


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time      1.8834: real time      1.8927
    SETDIJ:  cpu time      0.0240: real time      0.0240
     EDDAV:  cpu time    108.8482: real time    109.7237
 BZINTS: Fermi energy:   -4.472486;  240.000000 electrons
         Band energy:-0.294053E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5914: real time      6.6314
    MIXING:  cpu time      0.2618: real time      0.2632
    --------------------------------------------
      LOOP:  cpu time    117.6164: real time    118.5426

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.3009367E-03  (-0.5807508E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592809 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256420     -0.703719 electrons x Angstroem
 Tr[quadrupol]     -3060.491143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127100 eV
 added-field ion interaction         26.606457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27464E-01    rms(broyden)= 0.27464E-01
  rms(prec ) = 0.30300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9912
  3.3263  2.4204  2.4204  2.4558  2.3726  2.3726  2.0686  2.0686  1.3820  1.3820
  1.4247  1.4247  0.4362  0.4362  1.1983  1.1983  0.8003  0.8003  1.2324  1.2324
  0.1782  0.7566  0.7566  0.8890  0.6502  0.6502  0.5613  0.5613  0.7160  0.7160
  0.6386  0.6386  0.4967  0.3894  0.2384  0.2384  0.0586  0.0232  0.0048  0.0000
  0.0021  0.0124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.10796615
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.32699757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10079273
  PAW double counting   =     21634.79240884   -21684.69271901
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.53334050
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44484189 eV

  energy without entropy =     -476.44484189  energy(sigma->0) =     -476.44484189


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time      1.8706: real time      1.8801
    SETDIJ:  cpu time      0.0250: real time      0.0250
     EDDAV:  cpu time    102.7881: real time    103.5928
 BZINTS: Fermi energy:   -4.475184;  240.000000 electrons
         Band energy:-0.294056E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      6.5453: real time      6.5843
    MIXING:  cpu time      0.2657: real time      0.2671
    --------------------------------------------
      LOOP:  cpu time    111.5029: real time    112.3575

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.5808531E-03  (-0.9453721E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253927     -0.702322 electrons x Angstroem
 Tr[quadrupol]     -3060.542038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126596 eV
 added-field ion interaction         26.553652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26328E-01    rms(broyden)= 0.26328E-01
  rms(prec ) = 0.29270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0081
  3.8129  2.4846  2.4846  2.4720  2.4720  2.4531  2.2209  1.9769  1.4117  1.4117
  1.4221  1.4221  0.7445  0.7445  0.4054  0.4054  1.1091  1.1091  1.1371  1.1371
  0.8769  0.8769  0.6161  0.6161  0.8756  0.8756  0.7217  0.7217  0.1669  0.7135
  0.7135  0.6107  0.6107  0.4953  0.3925  0.2454  0.2454  0.1002  0.0139  0.0103
  0.0059  0.0059  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.05566484
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.25209434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10147014
  PAW double counting   =     21634.88134301   -21684.78195890
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.55573326
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44426104 eV

  energy without entropy =     -476.44426104  energy(sigma->0) =     -476.44426104


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time      1.8700: real time      1.8798
    SETDIJ:  cpu time      0.0221: real time      0.0222
     EDDAV:  cpu time    106.0322: real time    106.9490
 BZINTS: Fermi energy:   -4.474715;  240.000000 electrons
         Band energy:-0.294059E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5808: real time      6.6226
    MIXING:  cpu time      0.2782: real time      0.2798
    --------------------------------------------
      LOOP:  cpu time    114.7908: real time    115.7607

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.1237659E-04  (-0.3607550E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254569     -0.702682 electrons x Angstroem
 Tr[quadrupol]     -3060.663872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126726 eV
 added-field ion interaction         26.567254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25876E-01    rms(broyden)= 0.25876E-01
  rms(prec ) = 0.28857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0074
  4.3672  2.4570  2.4570  2.4613  2.3447  2.3447  2.2297  1.9347  1.4507  1.4507
  0.8513  0.8513  1.4019  1.4019  0.4170  0.4170  1.1071  1.1071  1.1329  1.1329
  0.2194  0.8808  0.8808  0.6418  0.6418  0.8638  0.8638  0.7279  0.7279  0.7140
  0.7140  0.6008  0.6008  0.5330  0.2761  0.2761  0.3688  0.3688  0.0552  0.0172
  0.0172  0.0138  0.0042  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.06913740
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.22818254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10153756
  PAW double counting   =     21634.86225828   -21684.76293025
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.59314133
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44427342 eV

  energy without entropy =     -476.44427342  energy(sigma->0) =     -476.44427342


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time      1.8721: real time      1.8815
    SETDIJ:  cpu time      0.0216: real time      0.0216
     EDDAV:  cpu time     95.1945: real time     95.9920
 BZINTS: Fermi energy:   -4.474941;  240.000000 electrons
         Band energy:-0.294060E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      6.5474: real time      6.5885
    MIXING:  cpu time      0.2548: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time    103.8985: real time    104.7485

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1987637E-04  (-0.1889126E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254811     -0.702817 electrons x Angstroem
 Tr[quadrupol]     -3060.685631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126774 eV
 added-field ion interaction         26.572378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25872E-01    rms(broyden)= 0.25872E-01
  rms(prec ) = 0.28851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0004
  4.1910  1.4191  2.0842  2.0842  2.3691  2.3691  2.2641  2.2641  2.2391  1.2574
  1.2574  1.3236  1.3236  1.2539  1.2539  0.9445  0.9445  0.8185  0.8185  0.5329
  0.5329  0.8256  0.8256  0.6948  0.6140  0.6140  0.5789  0.5789  0.4350  0.3141
  0.3141  0.1678  0.1678  0.1479  0.1479  0.0194  0.0001  0.0084  0.0084  0.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.07421221
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.22933670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10149386
  PAW double counting   =     21634.85678934   -21684.75745227
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.59704718
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44429329 eV

  energy without entropy =     -476.44429329  energy(sigma->0) =     -476.44429329


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time      1.8772: real time      1.8880
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     89.7965: real time     90.5011
 BZINTS: Fermi energy:   -4.475019;  240.000000 electrons
         Band energy:-0.294060E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      6.5867: real time      6.6259
    MIXING:  cpu time      0.2495: real time      0.2508
    --------------------------------------------
      LOOP:  cpu time     98.5265: real time     99.2825

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.3528185E-04  (-0.1384703E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252455     -0.701498 electrons x Angstroem
 Tr[quadrupol]     -3060.374598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126299 eV
 added-field ion interaction         26.522479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25537E-01    rms(broyden)= 0.25537E-01
  rms(prec ) = 0.28566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0232
  4.2753  2.8384  2.2127  2.2127  2.2389  2.2389  2.2109  2.2109  0.8300  1.9405
  1.3638  1.3638  1.2944  1.2944  1.2091  1.2091  0.9967  0.9967  0.5664  0.5664
  0.2675  0.2675  0.8529  0.7222  0.7222  0.7003  0.7003  0.6686  0.5892  0.5892
  0.4769  0.4423  0.4423  0.1782  0.1782  0.0411  0.0146  0.0087  0.0087  0.0090
  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.02478901
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.17917790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10182535
  PAW double counting   =     21634.82469881   -21684.72534996
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.59809078
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44425801 eV

  energy without entropy =     -476.44425801  energy(sigma->0) =     -476.44425801


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time      1.8724: real time      1.8815
    SETDIJ:  cpu time      0.0236: real time      0.0237
     EDDAV:  cpu time     90.6797: real time     91.4011
 BZINTS: Fermi energy:   -4.475854;  240.000000 electrons
         Band energy:-0.294064E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      6.5526: real time      6.5912
    MIXING:  cpu time      0.2548: real time      0.2561
    --------------------------------------------
      LOOP:  cpu time     99.3910: real time    100.1615

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.1422165E-04  (-0.5887967E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253758     -0.702228 electrons x Angstroem
 Tr[quadrupol]     -3060.559268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126562 eV
 added-field ion interaction         26.550073 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25455E-01    rms(broyden)= 0.25455E-01
  rms(prec ) = 0.28476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0441
  4.8583  2.7304  2.7304  2.8420  2.0510  2.0510  2.1675  2.1675  1.9624  1.4778
  1.4778  1.2488  1.2488  0.4692  0.4692  1.2175  1.2175  0.5394  0.5394  0.9020
  0.9020  0.8285  0.8285  0.9161  0.7078  0.7078  0.2419  0.2419  0.6684  0.6684
  0.5788  0.5788  0.4517  0.4517  0.2949  0.2949  0.0783  0.0237  0.0076  0.0076
  0.0008  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.05212060
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.16727363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10155971
  PAW double counting   =     21634.85091703   -21684.75160832
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.63703508
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44427223 eV

  energy without entropy =     -476.44427223  energy(sigma->0) =     -476.44427223


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time      1.8716: real time      1.8822
    SETDIJ:  cpu time      0.0216: real time      0.0216
     EDDAV:  cpu time     86.8745: real time     87.5616
 BZINTS: Fermi energy:   -4.475111;  240.000000 electrons
         Band energy:-0.294064E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      6.5848: real time      6.6290
    MIXING:  cpu time      0.2687: real time      0.2707
    --------------------------------------------
      LOOP:  cpu time     95.6289: real time     96.3728

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.5965894E-04  (-0.1918743E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253629     -0.702155 electrons x Angstroem
 Tr[quadrupol]     -3060.513522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126536 eV
 added-field ion interaction         26.547342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25495E-01    rms(broyden)= 0.25495E-01
  rms(prec ) = 0.28518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0561
  4.9218  2.9541  2.9541  2.7934  2.2343  2.2343  2.1506  2.1506  1.8489  1.8489
  0.6184  1.5813  1.2630  1.2630  1.1438  1.1438  0.6275  0.6275  0.9256  0.9256
  0.9150  0.7727  0.7727  0.6764  0.6764  0.4995  0.4995  0.6896  0.6896  0.6115
  0.6115  0.4243  0.4243  0.3852  0.1596  0.1596  0.0758  0.0758  0.0422  0.0228
  0.0075  0.0075  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.04941568
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.16568332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10164542
  PAW double counting   =     21634.84422385   -21684.74490505
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.63607593
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44433189 eV

  energy without entropy =     -476.44433189  energy(sigma->0) =     -476.44433189


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time      1.8718: real time      1.8808
    SETDIJ:  cpu time      0.0247: real time      0.0250
     EDDAV:  cpu time     83.9795: real time     84.6551
 BZINTS: Fermi energy:   -4.476020;  240.000000 electrons
         Band energy:-0.294063E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0061: real time      0.0062
    CHARGE:  cpu time      6.5399: real time      6.5827
    MIXING:  cpu time      0.2740: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time     92.6961: real time     93.4254

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8970641E-04  (-0.2327470E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593115 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253392     -0.702023 electrons x Angstroem
 Tr[quadrupol]     -3060.526492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126488 eV
 added-field ion interaction         26.542323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25397E-01    rms(broyden)= 0.25397E-01
  rms(prec ) = 0.28426E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0796
  4.6584  3.4677  3.4677  2.7425  2.1390  2.1390  2.3094  2.0830  1.7191  1.7191
  1.4460  1.4460  0.4635  0.4635  1.3385  1.2129  1.2129  0.8679  0.8679  0.9546
  0.9546  0.7919  0.7919  0.4350  0.4350  0.8957  0.7468  0.7468  0.6599  0.6599
  0.7167  0.7167  0.4187  0.4187  0.4470  0.4470  0.1821  0.1821  0.0933  0.0194
  0.0063  0.0083  0.0083  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.04444450
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.16396911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10163929
  PAW double counting   =     21634.85635793   -21684.75704189
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.63272037
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44424218 eV

  energy without entropy =     -476.44424218  energy(sigma->0) =     -476.44424218


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time      1.8744: real time      1.8841
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time     85.2162: real time     85.8953
 BZINTS: Fermi energy:   -4.476074;  240.000000 electrons
         Band energy:-0.294063E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      6.5692: real time      6.6172
    MIXING:  cpu time      0.2575: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time     93.9438: real time     94.6833

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2792867E-04  (-0.1199056E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593140 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253302     -0.701972 electrons x Angstroem
 Tr[quadrupol]     -3060.526779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126470 eV
 added-field ion interaction         26.540422 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25369E-01    rms(broyden)= 0.25369E-01
  rms(prec ) = 0.28401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1104
  5.8015  3.2046  3.2046  2.8327  2.2164  2.2164  1.7140  1.7140  1.9794  1.2909
  1.2909  1.6075  1.4034  1.4034  0.7524  0.7524  0.9940  0.9940  0.6641  0.6641
  0.7118  0.7118  0.6782  0.6782  0.7451  0.7451  0.7458  0.7458  0.5990  0.0996
  0.3038  0.3038  0.1754  0.1754  0.2522  0.0217  0.0023  0.0022  0.0097  0.0069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.04256104
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.16348573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10164362
  PAW double counting   =     21634.86456036   -21684.76527116
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.63126984
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44421426 eV

  energy without entropy =     -476.44421426  energy(sigma->0) =     -476.44421426


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time      1.8656: real time      1.8800
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time     90.1284: real time     90.8848
 BZINTS: Fermi energy:   -4.479069;  240.000000 electrons
         Band energy:-0.294062E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0106: real time      0.0109
    CHARGE:  cpu time      6.5477: real time      6.5869
    MIXING:  cpu time      0.2457: real time      0.2472
    --------------------------------------------
      LOOP:  cpu time     98.8208: real time     99.6327

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.3991567E-03  (-0.1880586E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251902     -0.701188 electrons x Angstroem
 Tr[quadrupol]     -3060.596628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126187 eV
 added-field ion interaction         26.510769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25098E-01    rms(broyden)= 0.25098E-01
  rms(prec ) = 0.28149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1288
  5.5843  3.6878  2.8807  2.8807  1.8851  1.8851  2.3151  2.1190  2.1190  1.5680
  1.5680  1.6020  1.2517  1.2517  0.7694  0.7694  1.1195  1.1195  0.8022  0.8022
  0.8103  0.8103  0.6753  0.6753  0.7374  0.7374  0.7407  0.7030  0.5464  0.4402
  0.4402  0.3628  0.1097  0.2133  0.2133  0.0320  0.0320  0.0010  0.0073  0.0073
  0.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01319084
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.14148335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10177721
  PAW double counting   =     21635.07207667   -21684.97293189
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.62349203
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44381510 eV

  energy without entropy =     -476.44381510  energy(sigma->0) =     -476.44381510


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time      1.8769: real time      1.8864
    SETDIJ:  cpu time      0.0211: real time      0.0211
     EDDAV:  cpu time    106.0639: real time    106.9085
 BZINTS: Fermi energy:   -4.479826;  240.000000 electrons
         Band energy:-0.294059E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5729: real time      6.6148
    MIXING:  cpu time      0.2588: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    114.8009: real time    115.6982

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1415508E-03  (-0.6228644E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253072     -0.701843 electrons x Angstroem
 Tr[quadrupol]     -3060.658589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126423 eV
 added-field ion interaction         26.535547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25884E-01    rms(broyden)= 0.25884E-01
  rms(prec ) = 0.28843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1498
  5.1550  5.1550  2.7233  2.6255  1.9481  1.9481  2.3262  2.1173  2.1173  1.7881
  1.7881  1.2351  1.2351  1.5504  0.7052  0.7052  1.0579  1.0579  1.1491  0.9412
  0.8787  0.8787  0.7164  0.7164  0.7641  0.7641  0.6192  0.6192  0.7004  0.5636
  0.4473  0.4473  0.2661  0.2661  0.0786  0.0753  0.0753  0.0549  0.0178  0.0005
  0.0056  0.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03773289
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20398229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10158872
  PAW double counting   =     21635.20496920   -21685.10571149
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58560114
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44395665 eV

  energy without entropy =     -476.44395665  energy(sigma->0) =     -476.44395665


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time      1.8744: real time      1.8837
    SETDIJ:  cpu time      0.0245: real time      0.0246
     EDDAV:  cpu time     98.1215: real time     98.9473
 BZINTS: Fermi energy:   -4.479953;  240.000000 electrons
         Band energy:-0.294059E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      6.5220: real time      6.5772
    MIXING:  cpu time      0.2652: real time      0.2670
    --------------------------------------------
      LOOP:  cpu time    106.8154: real time    107.7078

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.9412506E-05  (-0.7949637E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253068     -0.701841 electrons x Angstroem
 Tr[quadrupol]     -3060.661949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126422 eV
 added-field ion interaction         26.535459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25878E-01    rms(broyden)= 0.25878E-01
  rms(prec ) = 0.28837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1305
  5.2139  5.2139  2.8706  1.9325  1.9325  2.4247  2.4247  2.1481  2.1481  1.8338
  1.8338  1.2347  1.2347  1.5484  0.7375  0.7375  0.9696  0.9696  1.0863  1.0375
  0.8792  0.8792  0.7257  0.7257  0.7638  0.7638  0.6971  0.5982  0.5982  0.5154
  0.5154  0.4505  0.2648  0.2648  0.1309  0.1309  0.0929  0.0337  0.0337  0.0038
  0.0012  0.0062  0.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03764557
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20348140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10158877
  PAW double counting   =     21635.20550408   -21685.10624875
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58600296
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44394724 eV

  energy without entropy =     -476.44394724  energy(sigma->0) =     -476.44394724


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time      1.8785: real time      1.8876
    SETDIJ:  cpu time      0.0174: real time      0.0174
     EDDAV:  cpu time     87.1541: real time     87.8584
 BZINTS: Fermi energy:   -4.479533;  240.000000 electrons
         Band energy:-0.294058E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5801: real time      6.6211
    MIXING:  cpu time      0.2762: real time      0.2777
    --------------------------------------------
      LOOP:  cpu time     95.9134: real time     96.6694

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2527608E-04  (-0.8920449E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252927     -0.701763 electrons x Angstroem
 Tr[quadrupol]     -3060.651324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126394 eV
 added-field ion interaction         26.532491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25898E-01    rms(broyden)= 0.25898E-01
  rms(prec ) = 0.28856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  5.2327  5.2327  2.8972  2.4259  2.4259  2.0155  2.0155  2.1234  2.1234  1.8259
  1.8259  1.0148  1.0148  1.5529  1.1975  1.1975  0.9314  0.9314  1.0285  1.0285
  0.7590  0.7590  0.8948  0.8948  0.7872  0.7872  0.6936  0.6230  0.6230  0.4852
  0.4852  0.4781  0.1332  0.3137  0.3137  0.2112  0.2112  0.0833  0.0572  0.0315
  0.0153  0.0153  0.0014  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03470611
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20475214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10159321
  PAW double counting   =     21635.21416020   -21685.11491287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58176394
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44392196 eV

  energy without entropy =     -476.44392196  energy(sigma->0) =     -476.44392196


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time      1.8765: real time      1.8864
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time     84.8397: real time     85.5209
 BZINTS: Fermi energy:   -4.479917;  240.000000 electrons
         Band energy:-0.294059E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      6.5473: real time      6.5872
    MIXING:  cpu time      0.2540: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time     93.5500: real time     94.2830

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1766016E-04  (-0.6385800E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253326     -0.701986 electrons x Angstroem
 Tr[quadrupol]     -3060.710369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126475 eV
 added-field ion interaction         26.540922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25878E-01    rms(broyden)= 0.25878E-01
  rms(prec ) = 0.28833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1695
  4.9469  4.9469  3.0273  2.4728  2.0462  2.0462  2.0966  1.9949  1.9949  1.6089
  1.6089  1.6231  1.5360  1.5360  1.1786  1.1786  1.1877  1.1877  0.7315  0.7315
  0.5841  0.5841  0.7961  0.7961  0.6953  0.6953  0.1633  0.6712  0.6162  0.2517
  0.2517  0.3880  0.3604  0.1539  0.0267  0.0267  0.0225  0.0045  0.0011  0.0105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.04305635
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20544887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10153179
  PAW double counting   =     21635.20924534   -21685.10998044
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58939127
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44393962 eV

  energy without entropy =     -476.44393962  energy(sigma->0) =     -476.44393962


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time      1.8564: real time      1.8661
    SETDIJ:  cpu time      0.0242: real time      0.0243
     EDDAV:  cpu time    118.2223: real time    119.1529
 BZINTS: Fermi energy:   -4.470878;  240.000000 electrons
         Band energy:-0.294054E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      6.5749: real time      6.6180
    MIXING:  cpu time      0.2510: real time      0.2528
    --------------------------------------------
      LOOP:  cpu time    126.9338: real time    127.9191

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.8199953E-03  (-0.3561510E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591806 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252262     -0.701390 electrons x Angstroem
 Tr[quadrupol]     -3059.989441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126260 eV
 added-field ion interaction         26.518409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28002E-01    rms(broyden)= 0.28002E-01
  rms(prec ) = 0.30828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1691
  5.0480  5.0480  2.9740  2.0895  2.0895  2.4795  2.1426  1.5667  1.5667  1.9009
  1.9009  1.8114  1.8114  1.6099  1.1707  1.1707  1.1424  1.1424  0.8547  0.8547
  0.8314  0.8314  0.6063  0.6063  0.7202  0.7202  0.1676  0.5112  0.5112  0.6072
  0.2624  0.2624  0.3893  0.2892  0.1539  0.0262  0.0262  0.0254  0.0054  0.0012
  0.0051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.02075802
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.23618209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10183115
  PAW double counting   =     21635.46658535   -21685.36717578
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.53762374
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44475962 eV

  energy without entropy =     -476.44475962  energy(sigma->0) =     -476.44475962


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time      1.8601: real time      1.8691
    SETDIJ:  cpu time      0.0261: real time      0.0261
     EDDAV:  cpu time    119.0896: real time    120.0164
 BZINTS: Fermi energy:   -4.468716;  240.000000 electrons
         Band energy:-0.294057E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0078
    CHARGE:  cpu time      6.5520: real time      6.5949
    MIXING:  cpu time      0.2545: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time    127.7900: real time    128.7703

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.3031240E-03  (-0.1050796E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592208 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253673     -0.702180 electrons x Angstroem
 Tr[quadrupol]     -3060.033538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126545 eV
 added-field ion interaction         26.548289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28074E-01    rms(broyden)= 0.28074E-01
  rms(prec ) = 0.30898E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1895
  5.6156  5.6156  2.9613  2.2182  2.2182  2.3658  2.1087  1.9856  1.9856  1.7837
  1.7837  1.4697  1.4697  1.6291  1.2869  1.2869  1.1289  1.1289  0.1730  0.8099
  0.8099  0.8212  0.8212  0.6374  0.6374  0.8134  0.8134  0.5117  0.5117  0.6305
  0.5144  0.2637  0.2637  0.4021  0.2977  0.0946  0.0306  0.0244  0.0244  0.0014
  0.0002  0.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.05035305
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.23867206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10179402
  PAW double counting   =     21635.48330187   -21685.38365966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.56522742
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44506274 eV

  energy without entropy =     -476.44506274  energy(sigma->0) =     -476.44506274


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time      1.8678: real time      1.8812
    SETDIJ:  cpu time      0.0299: real time      0.0300
     EDDAV:  cpu time    111.1248: real time    111.9773
 BZINTS: Fermi energy:   -4.463685;  240.000000 electrons
         Band energy:-0.294072E+04;  BLOECHL correction:   -0.002562
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      6.6189: real time      6.6580
    MIXING:  cpu time      0.2685: real time      0.2699
    --------------------------------------------
      LOOP:  cpu time    119.9268: real time    120.8333

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.3671615E-02  (-0.9265510E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0583094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260647     -0.706086 electrons x Angstroem
 Tr[quadrupol]     -3060.544230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127956 eV
 added-field ion interaction         26.695965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27882E-01    rms(broyden)= 0.27882E-01
  rms(prec ) = 0.30089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1857
  5.7051  5.7051  3.0035  2.1417  2.1417  2.3413  2.1666  1.9513  1.9513  1.9318
  1.9318  1.5159  1.5159  1.5829  1.1312  1.1312  1.2096  1.2096  0.9612  0.9612
  0.8611  0.8611  0.7815  0.7815  0.6497  0.6497  0.6540  0.6540  0.5999  0.4023
  0.4023  0.4455  0.3113  0.1701  0.1701  0.0950  0.0950  0.1525  0.0234  0.0234
  0.0074  0.0014  0.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.19661733
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.23151892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10124885
  PAW double counting   =     21635.49747667   -21685.39741567
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.72219008
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44873436 eV

  energy without entropy =     -476.44873436  energy(sigma->0) =     -476.44873436


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time      1.8709: real time      1.8803
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    115.4732: real time    116.4143
 BZINTS: Fermi energy:   -4.464007;  240.000000 electrons
         Band energy:-0.294072E+04;  BLOECHL correction:   -0.002690
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.5992: real time      6.6377
    MIXING:  cpu time      0.2723: real time      0.2741
    --------------------------------------------
      LOOP:  cpu time    124.2552: real time    125.2461

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1304616E-03  (-0.4148629E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0582372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261150     -0.706368 electrons x Angstroem
 Tr[quadrupol]     -3060.621235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128059 eV
 added-field ion interaction         26.706609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28352E-01    rms(broyden)= 0.28352E-01
  rms(prec ) = 0.30608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1625
  5.6472  5.6472  2.9836  2.4550  2.1435  2.1435  2.1978  1.9942  1.9942  1.8879
  1.8879  1.5068  1.5068  1.5574  1.1647  1.1647  1.2210  1.2210  0.8646  0.8646
  0.8835  0.8835  0.6752  0.6752  0.7437  0.7437  0.6268  0.6268  0.5991  0.1155
  0.1155  0.1785  0.1785  0.3739  0.3739  0.4486  0.2805  0.3972  0.1310  0.0202
  0.0202  0.0009  0.0009  0.0052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.20715990
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.24280241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10113208
  PAW double counting   =     21635.49446233   -21685.39435744
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.72150674
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44886482 eV

  energy without entropy =     -476.44886482  energy(sigma->0) =     -476.44886482


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time      1.8701: real time      1.8823
    SETDIJ:  cpu time      0.0261: real time      0.0261
     EDDAV:  cpu time     91.4896: real time     92.2198
 BZINTS: Fermi energy:   -4.464068;  240.000000 electrons
         Band energy:-0.294072E+04;  BLOECHL correction:   -0.002830
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6013: real time      6.6631
    MIXING:  cpu time      0.2596: real time      0.2615
    --------------------------------------------
      LOOP:  cpu time    100.2626: real time    101.0689

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.2009929E-03  (-0.3663297E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0529026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261527     -0.706579 electrons x Angstroem
 Tr[quadrupol]     -3060.652534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128135 eV
 added-field ion interaction         26.714596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33467E-01    rms(broyden)= 0.33467E-01
  rms(prec ) = 0.41726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0636
  5.0584  2.9316  2.9316  2.6928  2.6928  2.1907  1.8077  1.8077  1.5419  1.5419
  1.2245  1.2245  1.3756  1.2060  1.0385  1.0385  0.8287  0.8287  0.2879  0.2879
  0.4605  0.4605  0.7486  0.7486  0.8140  0.8140  0.7301  0.6647  0.5668  0.5668
  0.4936  0.3174  0.3174  0.1229  0.1229  0.0103  0.0103  0.0244  0.0006  0.0114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.21507012
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.25324528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10103674
  PAW double counting   =     21635.48849700   -21685.38834929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.71912257
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44906581 eV

  energy without entropy =     -476.44906581  energy(sigma->0) =     -476.44906581


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time      1.8978: real time      1.9091
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time    125.3757: real time    126.3733
 BZINTS: Fermi energy:   -4.487758;  240.000000 electrons
         Band energy:-0.294059E+04;  BLOECHL correction:   -0.008766
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      6.5985: real time      6.6402
    MIXING:  cpu time      0.2465: real time      0.2482
    --------------------------------------------
      LOOP:  cpu time    134.1613: real time    135.2137

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1943410E-01  (-0.3503683E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0455719 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.280827     -0.717389 electrons x Angstroem
 Tr[quadrupol]     -3062.868540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132086 eV
 added-field ion interaction         27.123307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89188E-01    rms(broyden)= 0.89187E-01
  rms(prec ) = 0.10296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0615
  5.5993  3.2113  2.9025  2.4830  2.1868  1.9448  1.8259  1.8259  1.6630  1.6630
  1.3135  1.3135  1.4333  1.4333  0.5344  0.5344  0.9111  0.9111  1.0174  1.0174
  0.2842  0.2842  0.6607  0.6607  0.7877  0.7877  0.6786  0.6029  0.6029  0.4284
  0.4284  0.4890  0.3752  0.3752  0.2050  0.0573  0.0573  0.0220  0.0010  0.0019
  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.61983064
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.80158446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09535804
  PAW double counting   =     21635.18734861   -21685.08536130
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.59113891
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46849991 eV

  energy without entropy =     -476.46849991  energy(sigma->0) =     -476.46849991


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time      1.9019: real time      1.9116
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time    119.7485: real time    120.7301
 BZINTS: Fermi energy:   -4.482525;  240.000000 electrons
         Band energy:-0.294087E+04;  BLOECHL correction:   -0.008392
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.6244: real time      6.6755
    MIXING:  cpu time      0.2601: real time      0.2619
    --------------------------------------------
      LOOP:  cpu time    128.5700: real time    129.6144

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.1179581E-02  (-0.4562163E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0399510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.285094     -0.719779 electrons x Angstroem
 Tr[quadrupol]     -3063.195270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132967 eV
 added-field ion interaction         27.213665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67486E-01    rms(broyden)= 0.67485E-01
  rms(prec ) = 0.90894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0293
  5.1372  2.9492  2.9492  2.3973  2.1834  1.7788  1.7788  1.8963  1.5737  1.5737
  1.7001  1.5050  1.1649  1.1649  0.4570  0.4570  0.9508  0.9508  1.1034  1.0129
  1.0129  0.2162  0.3957  0.3957  0.6761  0.6761  0.8135  0.7500  0.6352  0.5376
  0.5376  0.5282  0.3236  0.3236  0.4170  0.2069  0.0349  0.0349  0.0219  0.0049
  0.0049  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.70930623
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.60604396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09474359
  PAW double counting   =     21635.34104983   -21685.23942243
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.87400106
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46732033 eV

  energy without entropy =     -476.46732033  energy(sigma->0) =     -476.46732033


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time      1.8985: real time      1.9114
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time    111.9301: real time    112.8619
 BZINTS: Fermi energy:   -4.481950;  240.000000 electrons
         Band energy:-0.294073E+04;  BLOECHL correction:   -0.007826
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      6.5924: real time      6.6431
    MIXING:  cpu time      0.2654: real time      0.2668
    --------------------------------------------
      LOOP:  cpu time    120.7262: real time    121.7231

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.3524656E-02  (-0.3949694E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0401095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.273878     -0.713497 electrons x Angstroem
 Tr[quadrupol]     -3062.086954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130656 eV
 added-field ion interaction         26.976146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65959E-01    rms(broyden)= 0.65958E-01
  rms(prec ) = 0.89413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0090
  5.1289  2.8821  2.5377  2.5377  2.4292  1.7307  1.7307  1.8862  1.5488  1.5488
  1.6865  1.5063  0.5408  0.5408  1.1630  1.1630  0.9694  0.9694  0.2941  1.0857
  0.8275  0.8275  0.8922  0.8922  0.8227  0.1335  0.4639  0.4639  0.2968  0.2968
  0.6515  0.6250  0.5373  0.5373  0.5134  0.3546  0.2033  0.0716  0.0669  0.0157
  0.0002  0.0030  0.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.47409833
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.51717348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09661714
  PAW double counting   =     21635.33867861   -21685.23739759
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.72566615
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46379568 eV

  energy without entropy =     -476.46379568  energy(sigma->0) =     -476.46379568


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time      1.8740: real time      1.8834
    SETDIJ:  cpu time      0.0237: real time      0.0238
     EDDAV:  cpu time    128.9831: real time    130.0647
 BZINTS: Fermi energy:   -4.506695;  240.000000 electrons
         Band energy:-0.294026E+04;  BLOECHL correction:   -0.002787
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6059: real time      6.6569
    MIXING:  cpu time      0.2782: real time      0.2797
    --------------------------------------------
      LOOP:  cpu time    137.7804: real time    138.9241

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.1526104E-01  (-0.3189599E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0734051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249173     -0.699660 electrons x Angstroem
 Tr[quadrupol]     -3060.675291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125638 eV
 added-field ion interaction         26.452982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65488E-01    rms(broyden)= 0.65488E-01
  rms(prec ) = 0.84208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9990
  4.7133  2.8880  2.5557  2.5557  2.3525  1.8547  1.8547  1.9920  1.8529  1.4370
  1.4370  1.5063  0.6970  0.6970  1.2849  1.1486  1.1486  0.9741  0.9741  0.3114
  0.8261  0.8261  0.5153  0.5153  0.8331  0.8331  0.8165  0.6551  0.6263  0.5382
  0.5382  0.5129  0.3449  0.3449  0.3601  0.1957  0.1957  0.0911  0.0911  0.0243
  0.0243  0.0111  0.0028  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.95595309
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.44667834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09831407
  PAW double counting   =     21635.38315072   -21685.28270682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.26361481
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44853464 eV

  energy without entropy =     -476.44853464  energy(sigma->0) =     -476.44853464


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time      1.8310: real time      1.8403
    SETDIJ:  cpu time      0.0228: real time      0.0228
     EDDAV:  cpu time    128.6449: real time    129.6996
 BZINTS: Fermi energy:   -4.463365;  240.000000 electrons
         Band energy:-0.294036E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      6.5365: real time      6.5753
    MIXING:  cpu time      0.2547: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time    137.2977: real time    138.4020

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.4627575E-02  (-0.6665836E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0577521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.208773     -0.677032 electrons x Angstroem
 Tr[quadrupol]     -3054.987361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117643 eV
 added-field ion interaction         25.597460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46401E-01    rms(broyden)= 0.46400E-01
  rms(prec ) = 0.48648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9745
  4.9009  3.4967  2.6765  2.1898  1.9511  1.9511  1.5770  1.5770  1.3472  1.3472
  1.1928  1.1928  0.6447  0.6447  1.1946  1.0717  1.0717  1.0467  0.8235  0.8235
  0.5762  0.5762  0.7228  0.7228  0.6272  0.6071  0.6071  0.3455  0.3455  0.1855
  0.1855  0.1075  0.0933  0.0933  0.2141  0.2141  0.0216  0.0101  0.0021  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.10842602
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.51012664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11086784
  PAW double counting   =     21635.16011306   -21685.06234811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.35788668
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44390706 eV

  energy without entropy =     -476.44390706  energy(sigma->0) =     -476.44390706


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time      1.8951: real time      1.9050
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time    119.0274: real time    120.0379
 BZINTS: Fermi energy:   -4.475612;  240.000000 electrons
         Band energy:-0.294119E+04;  BLOECHL correction:   -0.004658
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.6342: real time      6.6781
    MIXING:  cpu time      0.2575: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    127.8525: real time    128.9184

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.9809683E-02  (-0.7491589E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0541118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.277419     -0.715480 electrons x Angstroem
 Tr[quadrupol]     -3062.788561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131384 eV
 added-field ion interaction         27.051137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32435E-01    rms(broyden)= 0.32434E-01
  rms(prec ) = 0.38482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9829
  5.0462  3.3421  2.6499  2.1915  1.9283  1.9283  1.6032  1.6032  0.8125  0.8125
  1.3879  1.3879  1.0829  1.0829  1.2737  1.0792  1.0792  1.0651  0.1898  0.1898
  0.4181  0.4181  0.8393  0.8393  0.7222  0.7222  0.6962  0.6962  0.7258  0.6477
  0.5971  0.3001  0.3001  0.2730  0.2730  0.0308  0.0308  0.0093  0.0046  0.0001
  0.0179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.54836175
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.11228823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09702176
  PAW double counting   =     21635.76098349   -21685.66072796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.19411502
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45371674 eV

  energy without entropy =     -476.45371674  energy(sigma->0) =     -476.45371674


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time      1.8862: real time      1.8963
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time    123.6345: real time    124.6568
 BZINTS: Fermi energy:   -4.475624;  240.000000 electrons
         Band energy:-0.294096E+04;  BLOECHL correction:   -0.003230
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.5718: real time      6.6101
    MIXING:  cpu time      0.2537: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    132.3880: real time    133.4607

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.2547750E-02  (-0.2428593E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0530077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261774     -0.706717 electrons x Angstroem
 Tr[quadrupol]     -3061.089267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128185 eV
 added-field ion interaction         26.719822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32432E-01    rms(broyden)= 0.32432E-01
  rms(prec ) = 0.40792E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9872
  5.0543  3.4550  2.6392  1.7803  1.7803  2.1554  1.8475  1.8228  1.8228  1.3483
  1.3483  0.8433  0.8433  1.0349  1.0349  1.2470  0.9984  0.9984  0.8643  0.8643
  0.7808  0.7808  0.7630  0.6581  0.6581  0.4827  0.4827  0.1995  0.6529  0.5579
  0.1057  0.1057  0.1943  0.1943  0.3003  0.3003  0.2222  0.2222  0.0098  0.0002
  0.0032  0.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.22024607
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.01514450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10003363
  PAW double counting   =     21635.57332246   -21685.47270733
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.96396680
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45116899 eV

  energy without entropy =     -476.45116899  energy(sigma->0) =     -476.45116899


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time      1.8854: real time      1.8948
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time    123.1364: real time    124.1904
 BZINTS: Fermi energy:   -4.470071;  240.000000 electrons
         Band energy:-0.294101E+04;  BLOECHL correction:   -0.003040
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.6179: real time      6.6576
    MIXING:  cpu time      0.2671: real time      0.2686
    --------------------------------------------
      LOOP:  cpu time    131.9466: real time    133.0513

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1457193E-04  (-0.3074181E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0528904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260889     -0.706222 electrons x Angstroem
 Tr[quadrupol]     -3060.773909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128006 eV
 added-field ion interaction         26.701078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33057E-01    rms(broyden)= 0.33057E-01
  rms(prec ) = 0.41336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9780
  5.3707  3.4435  2.4529  2.1475  1.6079  1.6079  1.8792  1.7928  1.7928  0.7755
  1.3101  1.3101  1.1934  1.1934  0.7675  0.7675  1.1630  1.0356  1.0356  0.9029
  0.8557  0.8557  0.7881  0.7881  0.5098  0.5098  0.6470  0.6470  0.6556  0.5458
  0.1182  0.1182  0.1791  0.1791  0.2830  0.2830  0.2470  0.2470  0.0194  0.0194
  0.0053  0.0012  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.20168187
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.95389402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10023758
  PAW double counting   =     21635.46591952   -21685.36492563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.00725036
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45118357 eV

  energy without entropy =     -476.45118357  energy(sigma->0) =     -476.45118357


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time      1.8842: real time      1.8959
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time    108.6366: real time    109.5320
 BZINTS: Fermi energy:   -4.470979;  240.000000 electrons
         Band energy:-0.294099E+04;  BLOECHL correction:   -0.003066
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time      6.5902: real time      6.6299
    MIXING:  cpu time      0.2732: real time      0.2746
    --------------------------------------------
      LOOP:  cpu time    117.4254: real time    118.3738

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5641817E-03  (-0.2478936E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0529554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260090     -0.705774 electrons x Angstroem
 Tr[quadrupol]     -3060.748760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127843 eV
 added-field ion interaction         26.684166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32934E-01    rms(broyden)= 0.32934E-01
  rms(prec ) = 0.41236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9760
  5.3883  3.3192  2.4753  1.0486  2.1507  1.5941  1.5941  1.8876  1.8257  1.8257
  1.2824  1.2824  1.1898  1.1898  0.7106  0.7106  1.1754  1.0453  1.0453  0.9539
  0.8018  0.8018  0.8363  0.8363  0.1636  0.1636  0.5141  0.5141  0.1130  0.6432
  0.6432  0.6510  0.3223  0.3223  0.5456  0.3730  0.3730  0.2880  0.2880  0.0351
  0.0000  0.0078  0.0078  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.18493205
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.95318625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10032896
  PAW double counting   =     21635.46694188   -21685.36603544
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.99064805
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45061938 eV

  energy without entropy =     -476.45061938  energy(sigma->0) =     -476.45061938


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time      1.8867: real time      1.8965
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time     88.1782: real time     88.8961
 BZINTS: Fermi energy:   -4.474162;  240.000000 electrons
         Band energy:-0.294088E+04;  BLOECHL correction:   -0.003195
       DOS:  cpu time      0.0149: real time      0.0150
    CHARGE:  cpu time      6.6107: real time      6.6664
    MIXING:  cpu time      0.2614: real time      0.2633
    --------------------------------------------
      LOOP:  cpu time     96.9666: real time     97.7519

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.2069915E-02  (-0.1100439E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0529878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256410     -0.703713 electrons x Angstroem
 Tr[quadrupol]     -3060.501039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127098 eV
 added-field ion interaction         26.606237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32818E-01    rms(broyden)= 0.32818E-01
  rms(prec ) = 0.41136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9175
  3.2365  2.6484  2.6484  1.4110  2.0903  2.0903  1.8469  1.8469  1.6855  1.1787
  1.1787  1.0720  1.0720  0.5190  0.5190  1.0948  1.0063  1.0063  0.2310  0.7831
  0.7831  0.5671  0.5671  0.7177  0.7177  0.6538  0.6538  0.4026  0.4026  0.5529
  0.5529  0.2534  0.2534  0.3071  0.0684  0.0684  0.0115  0.0010  0.0010  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.10774788
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.98100695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10095976
  PAW double counting   =     21635.46889978   -21685.36829336
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.88390404
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44854947 eV

  energy without entropy =     -476.44854947  energy(sigma->0) =     -476.44854947


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time      1.8742: real time      1.8878
    SETDIJ:  cpu time      0.0267: real time      0.0268
     EDDAV:  cpu time    131.5118: real time    132.6127
 BZINTS: Fermi energy:   -4.465311;  240.000000 electrons
         Band energy:-0.294221E+04;  BLOECHL correction:   -0.011719
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.6102: real time      6.6484
    MIXING:  cpu time      0.2470: real time      0.2483
    --------------------------------------------
      LOOP:  cpu time    140.2866: real time    141.4407

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.1034149E+00  (-0.2399290E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        6.9975236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.320327     -0.739513 electrons x Angstroem
 Tr[quadrupol]     -3066.049737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140358 eV
 added-field ion interaction         27.959762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38660E+00    rms(broyden)= 0.38659E+00
  rms(prec ) = 0.48168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9032
  3.4917  1.3443  2.5044  2.3088  2.3088  1.8629  1.8629  1.8447  1.8447  1.2527
  1.2527  1.2217  1.0287  1.0287  1.0380  1.0380  0.5357  0.5357  0.2454  0.7764
  0.7764  0.7485  0.7485  0.6782  0.6782  0.5344  0.5344  0.5443  0.5443  0.3688
  0.3688  0.4520  0.2390  0.2390  0.1084  0.1084  0.0255  0.0008  0.0008  0.0033
  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.44801263
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08904672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09213688
  PAW double counting   =     21635.65014897   -21685.54819224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2942.21207134
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.55196435 eV

  energy without entropy =     -476.55196435  energy(sigma->0) =     -476.55196435


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time      1.8412: real time      1.8509
    SETDIJ:  cpu time      0.0235: real time      0.0235
     EDDAV:  cpu time    134.4145: real time    135.5493
 BZINTS: Fermi energy:   -4.498512;  240.000000 electrons
         Band energy:-0.294014E+04;  BLOECHL correction:   -0.004611
       DOS:  cpu time      0.0142: real time      0.0143
    CHARGE:  cpu time      6.6214: real time      6.6831
    MIXING:  cpu time      0.2595: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time    143.1743: real time    144.3824

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1050344E+00  ( 0.6405608E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0658331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.228355     -0.688000 electrons x Angstroem
 Tr[quadrupol]     -3058.557086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121485 eV
 added-field ion interaction         26.012135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22917E-01    rms(broyden)= 0.22898E-01
  rms(prec ) = 0.28696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8855
  3.6471  2.3384  2.3384  2.0471  2.0471  2.1286  0.9983  1.7240  1.7240  1.1189
  1.1189  0.6086  0.6086  0.3674  1.2068  1.0393  1.0393  1.0273  1.0273  0.8960
  0.8960  0.6047  0.6047  0.6719  0.6719  0.6818  0.6818  0.6246  0.6246  0.2207
  0.2207  0.1332  0.1332  0.4348  0.2835  0.2835  0.3354  0.0204  0.0080  0.0048
  0.0009  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.51925900
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.13343940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10522699
  PAW double counting   =     21635.45664146   -21685.35702412
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.14464139
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44693000 eV

  energy without entropy =     -476.44693000  energy(sigma->0) =     -476.44693000


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time      1.8817: real time      1.8918
    SETDIJ:  cpu time      0.0241: real time      0.0242
     EDDAV:  cpu time    118.9176: real time    119.8905
 BZINTS: Fermi energy:   -4.491449;  240.000000 electrons
         Band energy:-0.294068E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.5493: real time      6.5951
    MIXING:  cpu time      0.2645: real time      0.2667
    --------------------------------------------
      LOOP:  cpu time    127.6452: real time    128.6762

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.3100410E-02  (-0.1816158E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0571797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257506     -0.704327 electrons x Angstroem
 Tr[quadrupol]     -3061.672125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127320 eV
 added-field ion interaction         26.629457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27763E-01    rms(broyden)= 0.27763E-01
  rms(prec ) = 0.31298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8997
  3.0092  3.0092  2.8783  2.1923  2.0451  2.0451  1.0836  1.0836  1.3912  1.3912
  1.3799  1.3799  1.0566  1.0566  1.1551  1.0013  1.0013  0.4493  0.4493  0.8911
  0.8911  0.6145  0.6145  0.6808  0.6808  0.6571  0.6571  0.6046  0.6046  0.4604
  0.4604  0.1472  0.1472  0.4866  0.3406  0.3406  0.1531  0.1531  0.0273  0.0113
  0.0053  0.0005  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.13074628
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20318343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10055333
  PAW double counting   =     21635.72611643   -21685.62560709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.67950257
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44382959 eV

  energy without entropy =     -476.44382959  energy(sigma->0) =     -476.44382959


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time      1.8664: real time      1.8783
    SETDIJ:  cpu time      0.0255: real time      0.0256
     EDDAV:  cpu time    132.0495: real time    133.0712
 BZINTS: Fermi energy:   -4.474222;  240.000000 electrons
         Band energy:-0.294065E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5795: real time      6.6192
    MIXING:  cpu time      0.2769: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time    140.8054: real time    141.8802

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.7916958E-03  (-0.1257226E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0591047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252377     -0.701454 electrons x Angstroem
 Tr[quadrupol]     -3060.402532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126283 eV
 added-field ion interaction         26.520839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28975E-01    rms(broyden)= 0.28975E-01
  rms(prec ) = 0.31706E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9073
  3.2007  2.6195  2.6195  1.7074  2.3171  2.3171  1.9650  1.9650  1.5592  1.5592
  1.1006  1.1006  1.0817  1.0817  1.1069  0.4156  0.4156  0.5006  0.5006  0.9016
  0.9016  0.7930  0.7930  0.6048  0.6048  0.6541  0.6541  0.6726  0.6726  0.6242
  0.6242  0.1077  0.1077  0.3564  0.3564  0.4087  0.4087  0.2525  0.2525  0.0128
  0.0128  0.0073  0.0029  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.02316465
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.13271736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10312066
  PAW double counting   =     21635.46955020   -21685.36867202
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.64611487
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44462128 eV

  energy without entropy =     -476.44462128  energy(sigma->0) =     -476.44462128


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time      1.8773: real time      1.8867
    SETDIJ:  cpu time      0.0237: real time      0.0238
     EDDAV:  cpu time    115.7162: real time    116.6437
 BZINTS: Fermi energy:   -4.478296;  240.000000 electrons
         Band energy:-0.294062E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      6.5810: real time      6.6666
    MIXING:  cpu time      0.2545: real time      0.2562
    --------------------------------------------
      LOOP:  cpu time    124.4595: real time    125.4838

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.3140660E-03  (-0.2657939E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0592627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254627     -0.702715 electrons x Angstroem
 Tr[quadrupol]     -3060.602143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126737 eV
 added-field ion interaction         26.568484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28614E-01    rms(broyden)= 0.28614E-01
  rms(prec ) = 0.31327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9318
  1.7633  3.0996  2.6022  2.6022  2.3642  2.3642  2.0485  2.0485  1.6541  1.6541
  1.0363  1.0363  0.3836  0.3836  1.0844  1.0844  0.6694  0.6694  0.9986  0.8379
  0.8379  0.6842  0.6842  0.7327  0.7327  0.6059  0.6059  0.3965  0.3965  0.4172
  0.2398  0.2398  0.0961  0.0961  0.0328  0.0384  0.0384  0.0062  0.0002  0.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.07035587
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20555592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10205417
  PAW double counting   =     21635.29027064   -21685.18963999
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.61883946
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44430722 eV

  energy without entropy =     -476.44430722  energy(sigma->0) =     -476.44430722


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time      1.8849: real time      1.8941
    SETDIJ:  cpu time      0.0255: real time      0.0256
     EDDAV:  cpu time    125.2986: real time    126.2799
 BZINTS: Fermi energy:   -4.486882;  240.000000 electrons
         Band energy:-0.294058E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      6.5838: real time      6.6228
    MIXING:  cpu time      0.2532: real time      0.2546
    --------------------------------------------
      LOOP:  cpu time    134.0537: real time    135.0848

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.1085297E-02  (-0.2816587E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0594614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253775     -0.702237 electrons x Angstroem
 Tr[quadrupol]     -3060.845275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126565 eV
 added-field ion interaction         26.550440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27274E-01    rms(broyden)= 0.27274E-01
  rms(prec ) = 0.30054E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9318
  3.2732  1.5832  2.6215  2.6215  2.3555  2.3555  2.1062  2.1062  1.4841  1.4841
  1.0110  1.0110  0.5134  0.5134  1.0324  1.0324  1.0900  1.0900  1.0000  0.6275
  0.6275  0.7155  0.7155  0.7658  0.7658  0.4418  0.4418  0.6526  0.6526  0.4093
  0.4093  0.1347  0.2427  0.0742  0.1067  0.0537  0.0537  0.0143  0.0135  0.0014
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.05248410
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.21931261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10141612
  PAW double counting   =     21635.35703739   -21685.25723684
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58465755
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44322192 eV

  energy without entropy =     -476.44322192  energy(sigma->0) =     -476.44322192


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time      1.8832: real time      1.8924
    SETDIJ:  cpu time      0.0256: real time      0.0257
     EDDAV:  cpu time    120.2992: real time    121.2787
 BZINTS: Fermi energy:   -4.488013;  240.000000 electrons
         Band energy:-0.294059E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0073
    CHARGE:  cpu time      6.5156: real time      6.5673
    MIXING:  cpu time      0.2568: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    128.9877: real time    130.0298

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1022861E-03  (-0.9277241E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0594167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253954     -0.702338 electrons x Angstroem
 Tr[quadrupol]     -3060.912499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126601 eV
 added-field ion interaction         26.554231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26982E-01    rms(broyden)= 0.26982E-01
  rms(prec ) = 0.29777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9167
  3.2614  1.5502  2.7103  2.7103  2.2455  2.2455  2.0486  2.0486  1.3981  1.3981
  0.7214  0.7214  0.9694  0.9694  1.1247  1.1247  1.1159  1.1159  0.6224  0.6224
  0.8408  0.8408  0.7111  0.7111  0.4441  0.4441  0.6697  0.6697  0.6912  0.1819
  0.3889  0.3889  0.2771  0.2215  0.0546  0.0737  0.0737  0.0670  0.0192  0.0051
  0.0008  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.05623889
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.22187361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10135829
  PAW double counting   =     21635.35588954   -21685.25609765
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58568256
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44311963 eV

  energy without entropy =     -476.44311963  energy(sigma->0) =     -476.44311963


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time      1.8856: real time      1.8969
    SETDIJ:  cpu time      0.0218: real time      0.0220
     EDDAV:  cpu time     92.2336: real time     92.9847
 BZINTS: Fermi energy:   -4.487343;  240.000000 electrons
         Band energy:-0.294059E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5759: real time      6.6165
    MIXING:  cpu time      0.2665: real time      0.2685
    --------------------------------------------
      LOOP:  cpu time    100.9910: real time    101.7961

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.3722666E-04  (-0.3245667E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0594124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254160     -0.702453 electrons x Angstroem
 Tr[quadrupol]     -3060.926773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126643 eV
 added-field ion interaction         26.558583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27092E-01    rms(broyden)= 0.27092E-01
  rms(prec ) = 0.29877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9213
  3.2718  2.7865  2.7865  2.2674  2.2674  1.9957  1.9957  0.8801  0.8801  1.5204
  1.5204  0.9210  0.9210  1.0329  1.0329  1.0355  1.0355  1.1337  1.1337  0.2278
  0.2278  0.8405  0.8405  0.8613  0.7090  0.7090  0.4977  0.4977  0.5527  0.5527
  0.6732  0.6732  0.3903  0.3903  0.2497  0.0500  0.0980  0.0610  0.0610  0.0166
  0.0177  0.0003  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.06054958
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.22215498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10135689
  PAW double counting   =     21635.36313985   -21685.26336512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.58973055
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44315686 eV

  energy without entropy =     -476.44315686  energy(sigma->0) =     -476.44315686


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time      1.8852: real time      1.8945
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time     96.1419: real time     96.8893
 BZINTS: Fermi energy:   -4.487793;  240.000000 electrons
         Band energy:-0.294057E+04;  BLOECHL correction:   -0.001973
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.5884: real time      6.6377
    MIXING:  cpu time      0.2740: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time    104.9280: real time    105.7357

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1666871E-02  (-0.1870041E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0603925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253316     -0.701980 electrons x Angstroem
 Tr[quadrupol]     -3060.917580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126473 eV
 added-field ion interaction         26.540719 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21513E-01    rms(broyden)= 0.21513E-01
  rms(prec ) = 0.22828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9378
  3.0337  3.0337  3.1426  2.2274  2.1386  2.1386  1.1814  1.1814  1.8186  1.5693
  1.5693  1.3223  1.3223  1.0981  1.0981  1.1395  1.1395  0.9741  0.9741  0.6525
  0.6525  0.2447  0.7290  0.7290  0.7621  0.5215  0.5215  0.4637  0.4637  0.6754
  0.6754  0.6020  0.3406  0.3019  0.3019  0.2247  0.0849  0.0849  0.0357  0.0412
  0.0412  0.0052  0.0004  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.04285589
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.22340898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10128224
  PAW double counting   =     21635.32223350   -21685.22251306
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.57232079
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44482373 eV

  energy without entropy =     -476.44482373  energy(sigma->0) =     -476.44482373


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time      1.8841: real time      1.8933
    SETDIJ:  cpu time      0.0247: real time      0.0248
     EDDAV:  cpu time    123.8831: real time    124.9531
 BZINTS: Fermi energy:   -4.494118;  240.000000 electrons
         Band energy:-0.294049E+04;  BLOECHL correction:   -0.002492
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.6360: real time      6.6830
    MIXING:  cpu time      0.2586: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    132.7025: real time    133.8301

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.8983655E-03  (-0.1200347E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0647096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252011     -0.701249 electrons x Angstroem
 Tr[quadrupol]     -3061.109395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126209 eV
 added-field ion interaction         26.513086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16624E-01    rms(broyden)= 0.16623E-01
  rms(prec ) = 0.21110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9233
  3.2343  3.2343  2.3687  2.1001  2.1001  2.0847  2.0847  0.9751  0.9751  1.5849
  1.5849  1.2040  1.2040  1.0177  1.0177  1.0298  0.9785  0.9785  0.7242  0.7242
  0.7689  0.6743  0.6743  0.4948  0.4948  0.6208  0.5498  0.2142  0.2142  0.2690
  0.2690  0.1865  0.0848  0.0848  0.0478  0.0478  0.0130  0.0130  0.0029  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01548569
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.28158873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10087584
  PAW double counting   =     21635.36271838   -21685.26308865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.48717209
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44572210 eV

  energy without entropy =     -476.44572210  energy(sigma->0) =     -476.44572210


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time      1.8856: real time      1.8952
    SETDIJ:  cpu time      0.0257: real time      0.0257
     EDDAV:  cpu time    114.4859: real time    115.3819
 BZINTS: Fermi energy:   -4.490285;  240.000000 electrons
         Band energy:-0.294056E+04;  BLOECHL correction:   -0.003516
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.5898: real time      6.6356
    MIXING:  cpu time      0.2459: real time      0.2473
    --------------------------------------------
      LOOP:  cpu time    123.2487: real time    124.2017

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.7810330E-03  (-0.1040995E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0650617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257311     -0.704218 electrons x Angstroem
 Tr[quadrupol]     -3061.556383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127280 eV
 added-field ion interaction         26.625313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19586E-01    rms(broyden)= 0.19586E-01
  rms(prec ) = 0.24829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9472
  3.3981  3.3981  2.5325  2.0916  2.0916  1.0816  1.0816  2.0273  2.0273  1.7016
  1.7016  1.1485  1.1485  1.2527  1.0545  1.0545  0.9861  0.9861  0.6636  0.6636
  0.5193  0.5193  0.6952  0.6952  0.7357  0.7357  0.5530  0.5530  0.3266  0.3266
  0.1839  0.1839  0.2504  0.2504  0.0853  0.0586  0.0586  0.0046  0.0046  0.0001
  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.12664218
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.32436278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10052092
  PAW double counting   =     21635.34006204   -21685.24046135
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.55595161
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44650313 eV

  energy without entropy =     -476.44650313  energy(sigma->0) =     -476.44650313


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time      1.8818: real time      1.8928
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time    114.8518: real time    115.7524
 BZINTS: Fermi energy:   -4.489303;  240.000000 electrons
         Band energy:-0.294053E+04;  BLOECHL correction:   -0.004618
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.6428: real time      6.6885
    MIXING:  cpu time      0.2579: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    123.6766: real time    124.6356

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.8614855E-03  (-0.8238390E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0656637 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256573     -0.703804 electrons x Angstroem
 Tr[quadrupol]     -3061.466592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127131 eV
 added-field ion interaction         26.609681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24740E-01    rms(broyden)= 0.24740E-01
  rms(prec ) = 0.30864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9478
  3.4905  3.4905  2.5241  2.0876  2.0876  2.1173  2.1173  0.8749  0.8749  1.8014
  1.8014  1.1492  1.1492  1.0913  1.0913  0.6680  0.6680  1.1079  1.1079  0.6588
  0.6588  0.9479  0.7071  0.7071  0.7421  0.7421  0.4501  0.4501  0.4839  0.4839
  0.4890  0.2441  0.2441  0.1353  0.1353  0.1071  0.0427  0.0340  0.0340  0.0002
  0.0031  0.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.11115907
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.33500599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10150623
  PAW double counting   =     21635.43910765   -21685.33970115
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.53147788
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44736461 eV

  energy without entropy =     -476.44736461  energy(sigma->0) =     -476.44736461


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time      1.8836: real time      1.8936
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    101.4370: real time    102.2403
 BZINTS: Fermi energy:   -4.489846;  240.000000 electrons
         Band energy:-0.294048E+04;  BLOECHL correction:   -0.004496
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6032: real time      6.6433
    MIXING:  cpu time      0.2640: real time      0.2655
    --------------------------------------------
      LOOP:  cpu time    110.2294: real time    111.0844

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.2563177E-03  (-0.1324553E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0656664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253835     -0.702271 electrons x Angstroem
 Tr[quadrupol]     -3061.199290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126577 eV
 added-field ion interaction         26.551702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24869E-01    rms(broyden)= 0.24869E-01
  rms(prec ) = 0.30850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9597
  3.4894  3.4894  2.5121  2.3815  2.3815  2.1271  2.1271  0.8110  0.8110  1.6693
  1.6693  1.2145  1.2145  0.9439  0.9439  1.1202  1.1202  1.1137  1.0560  1.0560
  0.6496  0.6496  0.7573  0.7573  0.7604  0.7604  0.4347  0.4347  0.5765  0.5765
  0.4858  0.3519  0.1631  0.1631  0.1737  0.1737  0.0518  0.0369  0.0369  0.0074
  0.0099  0.0047  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.05373414
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.33322385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10204109
  PAW double counting   =     21635.46534846   -21685.36612943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.47592617
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44710830 eV

  energy without entropy =     -476.44710830  energy(sigma->0) =     -476.44710830


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time      1.8811: real time      1.8906
    SETDIJ:  cpu time      0.0262: real time      0.0263
     EDDAV:  cpu time     92.7666: real time     93.5004
 BZINTS: Fermi energy:   -4.489844;  240.000000 electrons
         Band energy:-0.294044E+04;  BLOECHL correction:   -0.004470
       DOS:  cpu time      0.0155: real time      0.0156
    CHARGE:  cpu time      6.6322: real time      6.6728
    MIXING:  cpu time      0.2777: real time      0.2801
    --------------------------------------------
      LOOP:  cpu time    101.5994: real time    102.3857

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.1512744E-03  (-0.8886405E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0656494 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251851     -0.701160 electrons x Angstroem
 Tr[quadrupol]     -3060.996573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126177 eV
 added-field ion interaction         26.509696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25226E-01    rms(broyden)= 0.25226E-01
  rms(prec ) = 0.31104E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9806
  3.5232  3.5232  2.4941  2.1869  2.1869  2.3058  1.8954  1.8954  1.3266  1.3266
  1.7606  1.7606  0.8388  1.5855  1.0622  1.0622  1.1774  1.1774  0.9117  0.9117
  0.6423  0.6423  0.2959  0.7339  0.7339  0.7299  0.6419  0.6419  0.4945  0.4945
  0.5505  0.3329  0.3329  0.2139  0.2139  0.0951  0.1300  0.1300  0.1145  0.0297
  0.0297  0.0048  0.0048  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01212841
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.32525439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10264753
  PAW double counting   =     21635.52602667   -21685.42703072
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.44252199
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44695702 eV

  energy without entropy =     -476.44695702  energy(sigma->0) =     -476.44695702


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time      1.8841: real time      1.8934
    SETDIJ:  cpu time      0.0238: real time      0.0238
     EDDAV:  cpu time     86.5212: real time     87.2146
 BZINTS: Fermi energy:   -4.489199;  240.000000 electrons
         Band energy:-0.294047E+04;  BLOECHL correction:   -0.004585
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.5980: real time      6.6370
    MIXING:  cpu time      0.2547: real time      0.2565
    --------------------------------------------
      LOOP:  cpu time     95.2983: real time     96.0419

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1603549E-03  (-0.2315456E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0656743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253164     -0.701895 electrons x Angstroem
 Tr[quadrupol]     -3061.097168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126442 eV
 added-field ion interaction         26.537501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25321E-01    rms(broyden)= 0.25321E-01
  rms(prec ) = 0.31286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0382
  5.0782  2.4155  2.4155  2.3710  2.2959  2.2686  2.2686  2.0681  2.0681  1.0568
  1.4197  1.4197  1.4973  1.4973  0.9407  0.9407  1.0448  0.9158  0.9158  0.6430
  0.6430  0.7530  0.7530  0.3737  0.3737  0.4748  0.4748  0.5720  0.1783  0.1401
  0.4886  0.2967  0.1792  0.1792  0.0421  0.0421  0.0004  0.0022  0.0114  0.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.03966794
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.32685630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10232099
  PAW double counting   =     21635.48536789   -21685.38623350
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.46843186
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44711738 eV

  energy without entropy =     -476.44711738  energy(sigma->0) =     -476.44711738


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time      1.8915: real time      1.9023
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time    110.4665: real time    111.3957
 BZINTS: Fermi energy:   -4.489311;  240.000000 electrons
         Band energy:-0.294068E+04;  BLOECHL correction:   -0.003340
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6463: real time      6.6885
    MIXING:  cpu time      0.2517: real time      0.2531
    --------------------------------------------
      LOOP:  cpu time    119.2924: real time    120.2762

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.7118587E-03  (-0.1604567E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0649187 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261986     -0.706836 electrons x Angstroem
 Tr[quadrupol]     -3062.065187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128228 eV
 added-field ion interaction         26.724313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18440E-01    rms(broyden)= 0.18440E-01
  rms(prec ) = 0.23495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0276
  5.0692  2.5987  2.5987  2.4705  2.1152  2.1152  0.9951  2.1644  1.9125  1.9125
  1.4199  1.4199  1.4905  1.4905  1.0203  1.0203  0.8417  0.8417  0.9209  0.8124
  0.8124  0.7955  0.6503  0.6503  0.4210  0.4210  0.1875  0.1875  0.5070  0.5070
  0.5634  0.4806  0.2895  0.1609  0.1609  0.0391  0.0391  0.0157  0.0089  0.0022
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.22469357
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.29920389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09959873
  PAW double counting   =     21635.26398411   -21685.16410181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.67842370
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44640552 eV

  energy without entropy =     -476.44640552  energy(sigma->0) =     -476.44640552


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time      1.8862: real time      1.8954
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    111.5651: real time    112.4476
 BZINTS: Fermi energy:   -4.487434;  240.000000 electrons
         Band energy:-0.294077E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5456: real time      6.5838
    MIXING:  cpu time      0.2534: real time      0.2547
    --------------------------------------------
      LOOP:  cpu time    120.2802: real time    121.2116

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3074321E-02  (-0.8208509E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266210     -0.709202 electrons x Angstroem
 Tr[quadrupol]     -3062.432754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129088 eV
 added-field ion interaction         26.813766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26807E-01    rms(broyden)= 0.26806E-01
  rms(prec ) = 0.29507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0305
  5.0176  2.5867  2.3541  2.3541  2.0768  2.0768  2.3061  1.1747  2.1110  1.6768
  1.6768  1.4041  1.4041  1.4357  1.4357  1.2733  0.8624  0.8624  0.9975  0.8542
  0.8542  0.6184  0.6184  0.7432  0.7432  0.4065  0.4065  0.4419  0.4419  0.5565
  0.4885  0.1402  0.1402  0.2866  0.1716  0.1716  0.0418  0.0418  0.0147  0.0089
  0.0022  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.31328710
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.29463685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09966408
  PAW double counting   =     21635.28508001   -21685.18534907
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76842394
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44333120 eV

  energy without entropy =     -476.44333120  energy(sigma->0) =     -476.44333120


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time      1.8862: real time      1.8956
    SETDIJ:  cpu time      0.0235: real time      0.0236
     EDDAV:  cpu time    114.8775: real time    116.0428
 BZINTS: Fermi energy:   -4.486243;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0073
    CHARGE:  cpu time      6.5749: real time      6.6144
    MIXING:  cpu time      0.2683: real time      0.2699
    --------------------------------------------
      LOOP:  cpu time    123.6376: real time    124.8535

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.2385823E-03  (-0.6883654E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0594085 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266153     -0.709170 electrons x Angstroem
 Tr[quadrupol]     -3062.370298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129077 eV
 added-field ion interaction         26.812553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26170E-01    rms(broyden)= 0.26170E-01
  rms(prec ) = 0.28950E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0169
  5.1108  2.5591  2.5591  2.3485  2.3485  1.9576  1.9576  2.0352  1.8217  1.8217
  1.4381  1.4381  0.5285  1.3716  1.3716  1.3385  0.3791  0.3791  0.8481  0.8481
  0.9123  0.9123  0.5878  0.5878  0.7725  0.7725  0.3674  0.3674  0.7392  0.6057
  0.6057  0.4172  0.4172  0.5303  0.2812  0.1407  0.1407  0.0327  0.0492  0.0150
  0.0098  0.0027  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.31208535
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.25050531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09933909
  PAW double counting   =     21635.15700796   -21685.05709651
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.81144783
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44356978 eV

  energy without entropy =     -476.44356978  energy(sigma->0) =     -476.44356978


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time      1.8881: real time      1.8980
    SETDIJ:  cpu time      0.0225: real time      0.0226
     EDDAV:  cpu time     99.0776: real time     99.8416
 BZINTS: Fermi energy:   -4.487284;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5396: real time      6.5774
    MIXING:  cpu time      0.2739: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time    107.8090: real time    108.6224

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.2270469E-03  (-0.2274687E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0594499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.265262     -0.708671 electrons x Angstroem
 Tr[quadrupol]     -3062.342605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128895 eV
 added-field ion interaction         26.793700 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25755E-01    rms(broyden)= 0.25755E-01
  rms(prec ) = 0.28574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0311
  5.1485  2.4342  2.4342  2.5457  2.5457  1.9824  1.9824  2.0905  2.0905  1.8844
  1.4330  1.4330  1.3275  1.3275  0.5575  0.5575  1.2285  0.7375  0.7375  1.0883
  0.7663  0.7663  0.7953  0.7953  0.8047  0.8047  0.8190  0.6642  0.6044  0.4383
  0.4383  0.3604  0.3604  0.1625  0.4876  0.3107  0.1536  0.1536  0.0687  0.0282
  0.0107  0.0062  0.0006  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.29341406
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.24353778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09936995
  PAW double counting   =     21635.13340933   -21685.03355450
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.79949126
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44334273 eV

  energy without entropy =     -476.44334273  energy(sigma->0) =     -476.44334273


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time      1.8859: real time      1.8951
    SETDIJ:  cpu time      0.0232: real time      0.0232
     EDDAV:  cpu time     92.2580: real time     93.0144
 BZINTS: Fermi energy:   -4.487721;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5819: real time      6.6230
    MIXING:  cpu time      0.2600: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    101.0167: real time    101.8255

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1026556E-03  (-0.5593568E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0594642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.264913     -0.708475 electrons x Angstroem
 Tr[quadrupol]     -3062.358393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128824 eV
 added-field ion interaction         26.786296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25500E-01    rms(broyden)= 0.25500E-01
  rms(prec ) = 0.28343E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0367
  4.5122  3.5252  2.9246  2.9246  2.0015  2.0015  1.9033  1.9033  1.4929  1.4929
  1.2452  1.2452  0.7680  0.7680  0.9648  0.9648  0.9359  0.9359  1.0091  1.0091
  1.0246  0.7360  0.7360  0.7901  0.7148  0.4173  0.4173  0.4457  0.4457  0.2984
  0.2984  0.1102  0.1102  0.1991  0.1538  0.0162  0.0162  0.0070  0.0005  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.28608080
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.23402152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09936635
  PAW double counting   =     21635.13423637   -21685.03435513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80159442
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44324008 eV

  energy without entropy =     -476.44324008  energy(sigma->0) =     -476.44324008


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time      1.8815: real time      1.8980
    SETDIJ:  cpu time      0.0219: real time      0.0220
     EDDAV:  cpu time    103.1435: real time    103.9785
 BZINTS: Fermi energy:   -4.482122;  240.000000 electrons
         Band energy:-0.294077E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      6.5411: real time      6.5862
    MIXING:  cpu time      0.2473: real time      0.2495
    --------------------------------------------
      LOOP:  cpu time    111.8429: real time    112.7419

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.5155323E-03  (-0.8127323E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262638     -0.707201 electrons x Angstroem
 Tr[quadrupol]     -3061.767464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128361 eV
 added-field ion interaction         26.738130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26440E-01    rms(broyden)= 0.26440E-01
  rms(prec ) = 0.29251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0269
  4.5840  3.1252  2.5694  2.5694  2.6303  1.9636  1.9636  1.8864  1.6288  1.4528
  1.4528  1.2622  1.2622  0.8024  0.8024  0.9676  0.9676  0.9274  0.9274  0.9181
  0.9181  0.8479  0.8479  0.7701  0.6636  0.6636  0.5438  0.3939  0.3939  0.3777
  0.2830  0.2830  0.1804  0.0841  0.0841  0.0399  0.0399  0.0142  0.0070  0.0013
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.23837762
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.22284574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10034726
  PAW double counting   =     21635.16507088   -21685.06542740
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76632570
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44375561 eV

  energy without entropy =     -476.44375561  energy(sigma->0) =     -476.44375561


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time      1.8833: real time      1.8941
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time    117.5077: real time    118.7608
 BZINTS: Fermi energy:   -4.481258;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5798: real time      6.6183
    MIXING:  cpu time      0.2568: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    126.2605: real time    127.5653

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.7721625E-04  (-0.3599258E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262138     -0.706922 electrons x Angstroem
 Tr[quadrupol]     -3061.653006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128259 eV
 added-field ion interaction         26.727548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26458E-01    rms(broyden)= 0.26458E-01
  rms(prec ) = 0.29281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0320
  4.8602  3.3497  2.5172  2.5172  2.4873  1.9537  1.9537  1.9744  1.7624  0.9677
  0.9677  1.2487  1.2487  1.2896  1.2896  1.0278  1.0278  0.8861  0.8861  0.9139
  0.8965  0.8631  0.8631  0.7405  0.7405  0.5307  0.5307  0.4890  0.4890  0.3337
  0.3337  0.4419  0.1122  0.1122  0.2651  0.2651  0.1732  0.0134  0.0134  0.0070
  0.0006  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.22789729
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.22006670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10041273
  PAW double counting   =     21635.10797446   -21685.00836591
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.75873216
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44383282 eV

  energy without entropy =     -476.44383282  energy(sigma->0) =     -476.44383282


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time      1.8755: real time      1.8893
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time    100.2360: real time    101.0717
 BZINTS: Fermi energy:   -4.479980;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      6.5414: real time      6.5880
    MIXING:  cpu time      0.2641: real time      0.2658
    --------------------------------------------
      LOOP:  cpu time    108.9443: real time    109.8421

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1856392E-03  (-0.2878791E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260344     -0.705917 electrons x Angstroem
 Tr[quadrupol]     -3061.371273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127895 eV
 added-field ion interaction         26.689550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26162E-01    rms(broyden)= 0.26162E-01
  rms(prec ) = 0.29036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0465
  4.8508  3.0621  3.0621  2.4666  2.4666  1.8531  1.8531  1.9495  1.8629  1.8629
  0.9430  0.9430  1.1662  1.1662  1.2733  1.2733  0.9778  0.9778  0.7634  0.7634
  1.1468  0.9092  0.9092  0.9431  0.8395  0.6078  0.6078  0.5779  0.5779  0.3108
  0.3108  0.3603  0.3603  0.3493  0.1376  0.1376  0.2287  0.1144  0.0137  0.0137
  0.0021  0.0021  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.19026416
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.18187303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10030119
  PAW double counting   =     21634.94518105   -21684.84537503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.75956427
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44401846 eV

  energy without entropy =     -476.44401846  energy(sigma->0) =     -476.44401846


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time      1.8753: real time      1.8861
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time    100.4099: real time    101.2406
 BZINTS: Fermi energy:   -4.478566;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5753: real time      6.6159
    MIXING:  cpu time      0.2722: real time      0.2823
    --------------------------------------------
      LOOP:  cpu time    109.1610: real time    110.0532

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.3443587E-03  (-0.2737805E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593330 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261590     -0.706615 electrons x Angstroem
 Tr[quadrupol]     -3061.393557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128148 eV
 added-field ion interaction         26.715942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25867E-01    rms(broyden)= 0.25867E-01
  rms(prec ) = 0.28768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0413
  4.6623  3.2838  2.9515  2.4958  2.4958  1.8773  1.8773  1.8685  1.8685  1.9147
  0.8409  0.8409  1.1957  1.1957  0.9509  0.9509  1.2938  1.2938  0.9815  0.9815
  1.1036  0.9297  0.9297  0.9932  0.7477  0.6813  0.6813  0.6288  0.6288  0.3290
  0.3290  0.4341  0.4341  0.3015  0.3015  0.2490  0.1751  0.0293  0.0293  0.0293
  0.0115  0.0115  0.0008  0.0068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.21640255
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.16164302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09975622
  PAW double counting   =     21634.82433451   -21684.72434661
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80591393
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44436282 eV

  energy without entropy =     -476.44436282  energy(sigma->0) =     -476.44436282


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time      1.8733: real time      1.8861
    SETDIJ:  cpu time      0.0318: real time      0.0319
     EDDAV:  cpu time     87.7583: real time     88.4520
 BZINTS: Fermi energy:   -4.480103;  240.000000 electrons
         Band energy:-0.294077E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      6.5275: real time      6.5717
    MIXING:  cpu time      0.2532: real time      0.2553
    --------------------------------------------
      LOOP:  cpu time     96.4523: real time     97.2052

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.2467647E-03  (-0.8621750E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260230     -0.705853 electrons x Angstroem
 Tr[quadrupol]     -3061.328772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127872 eV
 added-field ion interaction         26.687140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25951E-01    rms(broyden)= 0.25951E-01
  rms(prec ) = 0.28847E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0220
  5.1197  2.7556  2.7556  2.1251  2.1251  1.9208  1.9208  1.8682  0.8764  0.8764
  0.9433  0.9433  1.4487  1.4487  1.1208  1.1208  1.1333  1.1333  1.2043  1.0576
  1.0576  0.6580  0.6580  0.7028  0.5989  0.5989  0.4555  0.4555  0.4701  0.3540
  0.3540  0.2370  0.1259  0.1095  0.1095  0.0097  0.0097  0.0114  0.0029  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.18787696
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.16718310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09998597
  PAW double counting   =     21634.84551732   -21684.74561476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.77174590
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44411606 eV

  energy without entropy =     -476.44411606  energy(sigma->0) =     -476.44411606


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time      1.9042: real time      1.9144
    SETDIJ:  cpu time      0.0239: real time      0.0240
     EDDAV:  cpu time    131.1061: real time    132.1240
 BZINTS: Fermi energy:   -4.467116;  240.000000 electrons
         Band energy:-0.294127E+04;  BLOECHL correction:   -0.003324
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6207: real time      6.6652
    MIXING:  cpu time      0.2491: real time      0.2514
    --------------------------------------------
      LOOP:  cpu time    139.9206: real time    140.9956

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.1813509E-01  (-0.4783328E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0385662 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281082     -0.717532 electrons x Angstroem
 Tr[quadrupol]     -3062.854358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132139 eV
 added-field ion interaction         27.128713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74328E-01    rms(broyden)= 0.74327E-01
  rms(prec ) = 0.98566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9978
  5.1239  2.8241  2.8241  2.1062  2.1062  1.8426  1.8426  1.6169  1.6169  0.8743
  0.8743  1.6589  0.8786  0.8786  1.2789  1.1374  1.1374  0.9964  0.9964  1.0513
  1.0513  0.6837  0.6837  0.7127  0.5516  0.5516  0.5082  0.5082  0.4839  0.3615
  0.3615  0.2373  0.1241  0.1241  0.1735  0.0285  0.0285  0.0530  0.0142  0.0029
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.62518364
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.11681074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09575388
  PAW double counting   =     21634.40207288   -21684.30068511
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.27481316
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46225115 eV

  energy without entropy =     -476.46225115  energy(sigma->0) =     -476.46225115


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time      1.9068: real time      1.9169
    SETDIJ:  cpu time      0.0222: real time      0.0222
     EDDAV:  cpu time    116.5857: real time    117.4639
 BZINTS: Fermi energy:   -4.464173;  240.000000 electrons
         Band energy:-0.294130E+04;  BLOECHL correction:   -0.002797
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.5817: real time      6.6221
    MIXING:  cpu time      0.2554: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time    125.3680: real time    126.2982

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.2634512E-02  (-0.3351040E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0385154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281964     -0.718026 electrons x Angstroem
 Tr[quadrupol]     -3062.944507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132320 eV
 added-field ion interaction         27.147386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77071E-01    rms(broyden)= 0.77071E-01
  rms(prec ) = 0.10057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9844
  4.9090  2.9267  2.7464  2.0832  2.0832  1.7884  1.7884  1.6454  1.6454  0.8715
  0.8715  1.6540  0.8898  0.8898  0.4601  1.3213  1.1400  1.1400  0.9525  0.9525
  1.0481  1.0481  0.6517  0.6517  0.7078  0.6147  0.6147  0.5246  0.5246  0.3611
  0.3611  0.5177  0.4123  0.1998  0.1224  0.1224  0.0609  0.0175  0.0175  0.0050
  0.0005  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.64367458
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.10461089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09618067
  PAW double counting   =     21634.42056707   -21684.31942622
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.30304930
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45961663 eV

  energy without entropy =     -476.45961663  energy(sigma->0) =     -476.45961663


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time      1.9083: real time      1.9179
    SETDIJ:  cpu time      0.0218: real time      0.0219
     EDDAV:  cpu time    117.4215: real time    118.3185
 BZINTS: Fermi energy:   -4.463996;  240.000000 electrons
         Band energy:-0.294133E+04;  BLOECHL correction:   -0.002767
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.6320: real time      6.6809
    MIXING:  cpu time      0.2672: real time      0.2686
    --------------------------------------------
      LOOP:  cpu time    126.2673: real time    127.2244

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.5338042E-03  (-0.3311322E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0385652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282653     -0.718412 electrons x Angstroem
 Tr[quadrupol]     -3063.087355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132463 eV
 added-field ion interaction         27.161970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77264E-01    rms(broyden)= 0.77264E-01
  rms(prec ) = 0.10062E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9663
  4.7402  3.2923  2.4797  2.0846  2.0846  1.7182  1.7182  0.9032  0.9032  1.7711
  1.7711  1.6835  0.5646  0.8236  0.8236  1.1407  1.1407  1.3228  0.9210  0.9210
  1.0437  1.0437  0.6513  0.6513  0.7301  0.6016  0.6016  0.5343  0.5343  0.4448
  0.2917  0.2917  0.3370  0.3370  0.2747  0.1275  0.1275  0.0595  0.0241  0.0241
  0.0057  0.0057  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.65811633
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09226728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09603174
  PAW double counting   =     21634.42702345   -21684.32587258
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.33022958
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46015044 eV

  energy without entropy =     -476.46015044  energy(sigma->0) =     -476.46015044


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time      2.3215: real time      2.3340
    SETDIJ:  cpu time      0.0350: real time      0.0351
     EDDAV:  cpu time     97.3873: real time     98.1779
 BZINTS: Fermi energy:   -4.463452;  240.000000 electrons
         Band energy:-0.294133E+04;  BLOECHL correction:   -0.002740
       DOS:  cpu time      0.0169: real time      0.0169
    CHARGE:  cpu time      6.6050: real time      6.6433
    MIXING:  cpu time      0.2732: real time      0.2751
    --------------------------------------------
      LOOP:  cpu time    106.6388: real time    107.4824

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.1766380E-03  (-0.8851264E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0385526 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282785     -0.718486 electrons x Angstroem
 Tr[quadrupol]     -3063.070628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132490 eV
 added-field ion interaction         27.164764 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77258E-01    rms(broyden)= 0.77258E-01
  rms(prec ) = 0.10062E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9587
  4.7268  3.1518  2.5836  2.0934  2.0934  1.8381  1.8381  0.9704  0.9704  1.5849
  1.5849  1.5316  1.5316  0.9147  0.9147  1.0859  1.0859  0.9432  0.9432  1.0471
  1.0471  0.3980  0.7354  0.7354  0.7187  0.6729  0.6729  0.5210  0.5210  0.3514
  0.3514  0.4804  0.4804  0.2449  0.2449  0.1136  0.1012  0.1012  0.1795  0.0350
  0.0198  0.0198  0.0043  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.66088259
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09112333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09602179
  PAW double counting   =     21634.42068813   -21684.31951625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.33432746
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46032708 eV

  energy without entropy =     -476.46032708  energy(sigma->0) =     -476.46032708


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time      1.9085: real time      1.9199
    SETDIJ:  cpu time      0.0524: real time      0.0526
     EDDAV:  cpu time     86.8933: real time     87.5582
 BZINTS: Fermi energy:   -4.464848;  240.000000 electrons
         Band energy:-0.294131E+04;  BLOECHL correction:   -0.002804
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6245: real time      6.6791
    MIXING:  cpu time      0.2587: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time     95.7538: real time     96.4865

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.2458325E-02  (-0.8009683E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0385923 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281875     -0.717976 electrons x Angstroem
 Tr[quadrupol]     -3063.044905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132302 eV
 added-field ion interaction         27.145501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77305E-01    rms(broyden)= 0.77305E-01
  rms(prec ) = 0.10063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9814
  3.7145  3.7145  2.3238  2.1124  2.1124  1.1007  1.1007  1.8782  1.8782  1.7338
  1.7338  1.4381  1.1686  1.1686  0.4375  0.4375  0.6334  0.6334  1.0049  0.9122
  0.8572  0.8572  0.7370  0.7370  0.7774  0.7774  0.5677  0.5677  0.4425  0.4425
  0.2375  0.2375  0.2737  0.2737  0.1600  0.0462  0.0192  0.0060  0.0001  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.64180837
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09389903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09594525
  PAW double counting   =     21634.38031699   -21684.27916376
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.30992404
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45786875 eV

  energy without entropy =     -476.45786875  energy(sigma->0) =     -476.45786875


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time      1.9067: real time      1.9227
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time    132.9289: real time    134.0055
 BZINTS: Fermi energy:   -4.458774;  240.000000 electrons
         Band energy:-0.294179E+04;  BLOECHL correction:   -0.010883
       DOS:  cpu time      0.0153: real time      0.0153
    CHARGE:  cpu time      6.5874: real time      6.6289
    MIXING:  cpu time      0.2494: real time      0.2506
    --------------------------------------------
      LOOP:  cpu time    141.7067: real time    142.8421

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.5247267E-01  (-0.1002820E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0159807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302084     -0.729295 electrons x Angstroem
 Tr[quadrupol]     -3063.865180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136506 eV
 added-field ion interaction         27.573443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26550E+00    rms(broyden)= 0.26550E+00
  rms(prec ) = 0.33655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9467
  3.5155  3.5155  2.4178  2.2023  2.2023  1.8553  1.8553  1.0277  1.0277  1.6102
  1.6102  1.4368  1.1900  1.1900  0.3510  0.3510  1.0134  0.9123  0.8775  0.8775
  0.6221  0.6221  0.7413  0.7413  0.7655  0.7655  0.3722  0.3722  0.5747  0.5747
  0.4207  0.4207  0.2643  0.2643  0.1601  0.0516  0.0204  0.0127  0.0057  0.0014
  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.06554589
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08692385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09185339
  PAW double counting   =     21634.02076529   -21683.91857337
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.79005624
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.51034143 eV

  energy without entropy =     -476.51034143  energy(sigma->0) =     -476.51034143


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time      1.9101: real time      1.9211
    SETDIJ:  cpu time      0.0245: real time      0.0246
     EDDAV:  cpu time    116.4984: real time    117.4310
 BZINTS: Fermi energy:   -4.457741;  240.000000 electrons
         Band energy:-0.294138E+04;  BLOECHL correction:   -0.008808
       DOS:  cpu time      0.0171: real time      0.0190
    CHARGE:  cpu time      6.6218: real time      6.6754
    MIXING:  cpu time      0.2577: real time      0.2590
    --------------------------------------------
      LOOP:  cpu time    125.3296: real time    126.3300

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1972829E-01  ( 0.1248602E-02)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0154605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.276054     -0.714716 electrons x Angstroem
 Tr[quadrupol]     -3061.131723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131103 eV
 added-field ion interaction         27.022234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26120E+00    rms(broyden)= 0.26120E+00
  rms(prec ) = 0.33050E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9473
  4.2139  2.8653  2.3430  2.2116  2.2116  1.7929  1.7929  1.8451  1.8451  0.9866
  0.9866  1.3811  1.3811  0.5234  0.5234  0.7602  0.7602  0.8967  0.8967  0.9147
  0.9147  0.8694  0.8694  0.7436  0.7436  0.8152  0.5554  0.5554  0.5616  0.5616
  0.2840  0.2840  0.1118  0.1118  0.2164  0.2164  0.1464  0.0705  0.0155  0.0071
  0.0000  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.51973961
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.93641113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09619150
  PAW double counting   =     21634.37388307   -21684.27234569
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.37871796
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.49061314 eV

  energy without entropy =     -476.49061314  energy(sigma->0) =     -476.49061314


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time      1.8899: real time      1.8996
    SETDIJ:  cpu time      0.0205: real time      0.0205
     EDDAV:  cpu time    127.8403: real time    128.8629
 BZINTS: Fermi energy:   -4.469950;  240.000000 electrons
         Band energy:-0.294101E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5421: real time      6.5913
    MIXING:  cpu time      0.2634: real time      0.2653
    --------------------------------------------
      LOOP:  cpu time    136.5629: real time    137.6463

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.4525169E-01  ( 0.2014855E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0580604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262281     -0.707001 electrons x Angstroem
 Tr[quadrupol]     -3060.945052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128288 eV
 added-field ion interaction         26.730560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43031E-01    rms(broyden)= 0.43025E-01
  rms(prec ) = 0.45090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9510
  4.2572  2.9438  2.5312  2.1669  2.1669  1.8432  1.8432  1.7011  1.7011  1.1086
  1.1086  0.6905  0.6905  1.1982  1.1982  1.2212  0.7380  0.7380  0.8751  0.8751
  0.8988  0.8435  0.8435  0.7621  0.7621  0.8018  0.6276  0.6276  0.4774  0.4774
  0.5051  0.5051  0.2152  0.2152  0.1663  0.1663  0.1595  0.1182  0.0972  0.0159
  0.0063  0.0013  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.23088111
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.97146956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09817377
  PAW double counting   =     21635.08150630   -21684.98127205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.01022849
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44536145 eV

  energy without entropy =     -476.44536145  energy(sigma->0) =     -476.44536145


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time      1.9002: real time      1.9102
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    116.1064: real time    117.0188
 BZINTS: Fermi energy:   -4.464052;  240.000000 electrons
         Band energy:-0.294112E+04;  BLOECHL correction:   -0.005543
       DOS:  cpu time      0.0173: real time      0.0173
    CHARGE:  cpu time      6.6348: real time      6.6764
    MIXING:  cpu time      0.2766: real time      0.2781
    --------------------------------------------
      LOOP:  cpu time    124.9611: real time    125.9268

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1936825E-01  (-0.2113294E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0391763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.269675     -0.711143 electrons x Angstroem
 Tr[quadrupol]     -3061.029778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129796 eV
 added-field ion interaction         26.887149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71194E-01    rms(broyden)= 0.71193E-01
  rms(prec ) = 0.95578E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9446
  4.3000  2.9354  2.6094  2.2034  2.2034  1.9634  1.9634  1.6617  1.6617  1.1930
  1.1930  1.2917  1.1755  1.1755  0.7179  0.7179  0.4698  0.4698  1.0093  1.0093
  0.6284  0.6284  0.8737  0.8737  0.8055  0.8055  0.4234  0.4234  0.5069  0.5069
  0.6635  0.6635  0.6231  0.4647  0.1739  0.1739  0.1698  0.0864  0.0864  0.0357
  0.0105  0.0029  0.0029  0.0037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.38596179
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.03791446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09679472
  PAW double counting   =     21634.76056430   -21684.65843899
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.11874452
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46472970 eV

  energy without entropy =     -476.46472970  energy(sigma->0) =     -476.46472970


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time      1.8964: real time      1.9074
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time    130.3448: real time    131.3769
 BZINTS: Fermi energy:   -4.477631;  240.000000 electrons
         Band energy:-0.294067E+04;  BLOECHL correction:   -0.005341
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.5992: real time      6.6404
    MIXING:  cpu time      0.2589: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    139.1366: real time    140.2230

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1190634E-01  (-0.1786692E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0557775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257891     -0.704542 electrons x Angstroem
 Tr[quadrupol]     -3060.410833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127398 eV
 added-field ion interaction         26.637594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86094E-01    rms(broyden)= 0.86092E-01
  rms(prec ) = 0.88924E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9684
  4.2870  2.8104  2.3529  2.3529  2.4428  2.1146  2.1146  2.1410  0.9233  0.9233
  1.3781  1.0580  1.0580  0.3195  0.7585  0.7585  0.4750  0.4750  0.9387  0.9387
  1.0150  0.9226  0.9226  0.7953  0.7953  0.5349  0.5349  0.6683  0.4760  0.4760
  0.4032  0.2352  0.1314  0.1314  0.0299  0.0130  0.0099  0.0099  0.0069  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.13880517
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.23438884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10120171
  PAW double counting   =     21635.41736261   -21685.31686931
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.66598216
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45282335 eV

  energy without entropy =     -476.45282335  energy(sigma->0) =     -476.45282335


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time      1.9093: real time      1.9190
    SETDIJ:  cpu time      0.0237: real time      0.0241
     EDDAV:  cpu time    114.3116: real time    115.2080
 BZINTS: Fermi energy:   -4.480648;  240.000000 electrons
         Band energy:-0.294143E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      6.5804: real time      6.6263
    MIXING:  cpu time      0.2480: real time      0.2507
    --------------------------------------------
      LOOP:  cpu time    123.0797: real time    124.0347

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.5260280E-02  (-0.2567284E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0510258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.276755     -0.715108 electrons x Angstroem
 Tr[quadrupol]     -3063.555250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131247 eV
 added-field ion interaction         27.037078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68309E-01    rms(broyden)= 0.68305E-01
  rms(prec ) = 0.74476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9819
  3.5697  3.5697  2.5691  2.4077  2.4077  2.2484  2.2484  1.7335  1.7335  1.0220
  1.0220  1.1799  1.1799  0.9893  0.9893  0.8368  0.8368  1.0396  0.2701  0.4282
  0.4282  0.8144  0.8144  0.8298  0.8298  0.7121  0.7121  0.5291  0.5291  0.3790
  0.3790  0.2949  0.2949  0.1690  0.1690  0.0563  0.0185  0.0051  0.0063  0.0025
  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.53443947
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.85619520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09422607
  PAW double counting   =     21634.92777563   -21684.82708468
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.42777182
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44756307 eV

  energy without entropy =     -476.44756307  energy(sigma->0) =     -476.44756307


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time      1.9081: real time      1.9178
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    124.1405: real time    125.0898
 BZINTS: Fermi energy:   -4.462694;  240.000000 electrons
         Band energy:-0.294161E+04;  BLOECHL correction:   -0.005927
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      6.6166: real time      6.6666
    MIXING:  cpu time      0.2565: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    132.9637: real time    133.9743

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.3277091E-01  (-0.2134590E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0377969 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294005     -0.724770 electrons x Angstroem
 Tr[quadrupol]     -3063.757488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134818 eV
 added-field ion interaction         27.402357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79251E-01    rms(broyden)= 0.79251E-01
  rms(prec ) = 0.10571E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9716
  3.6875  2.8345  2.8345  2.6004  2.6004  2.3929  2.0535  0.9786  0.9786  1.7056
  1.7056  0.5035  1.1812  1.1812  1.0287  1.0287  0.8162  0.8162  0.4362  0.4362
  1.0331  0.8143  0.8143  0.8691  0.8691  0.7214  0.7214  0.5375  0.5375  0.4419
  0.3418  0.3418  0.2978  0.2978  0.1159  0.1159  0.1057  0.0097  0.0097  0.0052
  0.0045  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.89614810
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07168929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09277202
  PAW double counting   =     21634.77440111   -21684.67263363
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.60637975
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48033399 eV

  energy without entropy =     -476.48033399  energy(sigma->0) =     -476.48033399


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time      1.9116: real time      1.9215
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time    114.7760: real time    115.6876
 BZINTS: Fermi energy:   -4.466968;  240.000000 electrons
         Band energy:-0.294143E+04;  BLOECHL correction:   -0.003279
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.6266: real time      6.6771
    MIXING:  cpu time      0.2663: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time    123.6196: real time    124.5935

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.1114777E-01  (-0.3838070E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0387538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283424     -0.718843 electrons x Angstroem
 Tr[quadrupol]     -3062.973523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132622 eV
 added-field ion interaction         27.178292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74029E-01    rms(broyden)= 0.74029E-01
  rms(prec ) = 0.98392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9722
  3.7091  3.0093  3.0093  2.4442  2.4442  2.4076  2.1562  1.1293  0.9236  0.9236
  1.4617  1.3399  1.3399  1.2806  0.8847  0.8847  1.0272  1.0272  0.4977  0.4977
  0.7272  0.7272  1.0124  0.8856  0.6724  0.6724  0.7743  0.6853  0.6853  0.4560
  0.4560  0.3755  0.3755  0.3533  0.1904  0.1301  0.1301  0.0590  0.0238  0.0045
  0.0045  0.0045  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.67427877
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.01915925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09419876
  PAW double counting   =     21634.87161732   -21684.77016654
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.42700274
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.46918622 eV

  energy without entropy =     -476.46918622  energy(sigma->0) =     -476.46918622


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time      1.9111: real time      1.9205
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time    129.5274: real time    130.5372
 BZINTS: Fermi energy:   -4.460169;  240.000000 electrons
         Band energy:-0.294154E+04;  BLOECHL correction:   -0.008632
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      6.6202: real time      6.6589
    MIXING:  cpu time      0.2773: real time      0.2788
    --------------------------------------------
      LOOP:  cpu time    138.3768: real time    139.4363

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1399526E-01  (-0.6080708E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0332903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288866     -0.721891 electrons x Angstroem
 Tr[quadrupol]     -3063.048110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133749 eV
 added-field ion interaction         27.293533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11005E+00    rms(broyden)= 0.11005E+00
  rms(prec ) = 0.14320E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9463
  3.6994  2.9743  2.9743  2.5869  2.5869  1.1257  2.0785  1.6272  1.5502  1.5502
  0.9537  0.9537  1.4577  0.5658  0.5658  1.0747  1.0747  0.7815  0.7815  0.8816
  0.8816  1.1043  0.8523  0.8523  0.6916  0.6916  0.7119  0.6871  0.6871  0.4044
  0.4044  0.4188  0.4188  0.3260  0.1826  0.1435  0.1435  0.0674  0.0674  0.0353
  0.0088  0.0088  0.0009  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.78839302
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.03796727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09413324
  PAW double counting   =     21634.79027922   -21684.68851885
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.53654831
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48318148 eV

  energy without entropy =     -476.48318148  energy(sigma->0) =     -476.48318148


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time      1.9026: real time      1.9227
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time    108.6893: real time    109.5448
 BZINTS: Fermi energy:   -4.461494;  240.000000 electrons
         Band energy:-0.294149E+04;  BLOECHL correction:   -0.004719
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.6284: real time      6.6688
    MIXING:  cpu time      0.2551: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    117.5114: real time    118.4294

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.5496688E-02  (-0.2542519E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0363951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.287098     -0.720901 electrons x Angstroem
 Tr[quadrupol]     -3062.903292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133382 eV
 added-field ion interaction         27.256092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90185E-01    rms(broyden)= 0.90185E-01
  rms(prec ) = 0.11833E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9091
  3.2268  3.2268  2.2245  2.2245  2.3203  1.8771  1.8771  1.9070  0.8525  1.5261
  1.3038  1.3038  0.9212  0.9212  0.5642  0.5642  1.0307  0.8447  0.8447  0.6798
  0.6798  0.7283  0.7283  0.6801  0.5307  0.5307  0.5212  0.3917  0.3917  0.2556
  0.2556  0.1165  0.1165  0.0678  0.0747  0.0298  0.0073  0.0126  0.0005  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.75131907
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.04521709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09442492
  PAW double counting   =     21634.77715468   -21684.67539495
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.48701888
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47768479 eV

  energy without entropy =     -476.47768479  energy(sigma->0) =     -476.47768479


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time      1.9080: real time      1.9175
    SETDIJ:  cpu time      0.0247: real time      0.0249
     EDDAV:  cpu time    119.4752: real time    120.4274
 BZINTS: Fermi energy:   -4.458983;  240.000000 electrons
         Band energy:-0.294168E+04;  BLOECHL correction:   -0.008475
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time      6.5764: real time      6.6160
    MIXING:  cpu time      0.2480: real time      0.2493
    --------------------------------------------
      LOOP:  cpu time    128.2495: real time    129.2523

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.6809871E-02  (-0.3854222E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0311466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294692     -0.725155 electrons x Angstroem
 Tr[quadrupol]     -3063.685425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134961 eV
 added-field ion interaction         27.416920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13114E+00    rms(broyden)= 0.13114E+00
  rms(prec ) = 0.16903E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8943
  3.2524  3.2524  2.2984  2.1386  2.1386  0.8616  1.6469  1.6469  1.7148  1.7148
  1.4618  1.4618  0.9287  0.9287  0.9844  0.9844  0.9421  0.8811  0.8811  0.4770
  0.4770  0.6126  0.6126  0.6561  0.6561  0.6331  0.2436  0.2436  0.4244  0.4244
  0.3624  0.2864  0.1210  0.1210  0.0821  0.0753  0.0220  0.0047  0.0020  0.0020
  0.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.91056848
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.02068820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09368792
  PAW double counting   =     21634.77723384   -21684.67606195
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.67628222
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.48449466 eV

  energy without entropy =     -476.48449466  energy(sigma->0) =     -476.48449466


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time      1.9062: real time      1.9164
    SETDIJ:  cpu time      0.0245: real time      0.0245
     EDDAV:  cpu time    111.0577: real time    111.9604
 BZINTS: Fermi energy:   -4.461236;  240.000000 electrons
         Band energy:-0.294166E+04;  BLOECHL correction:   -0.006961
       DOS:  cpu time      0.0170: real time      0.0171
    CHARGE:  cpu time      6.6160: real time      6.6568
    MIXING:  cpu time      0.2567: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    119.8782: real time    120.8337

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.5806642E-02  (-0.4768765E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0329617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.293029     -0.724223 electrons x Angstroem
 Tr[quadrupol]     -3063.578948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134614 eV
 added-field ion interaction         27.381691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11019E+00    rms(broyden)= 0.11019E+00
  rms(prec ) = 0.14342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8936
  3.4445  3.4445  2.2945  2.1301  2.1301  0.8343  1.5694  1.5694  1.7006  1.7006
  1.5007  1.5007  0.9257  0.9257  0.9735  0.9735  0.9757  0.9309  0.9309  0.3295
  0.5388  0.5388  0.6566  0.6566  0.6884  0.6884  0.4978  0.4757  0.4757  0.1956
  0.1956  0.3713  0.2563  0.2563  0.0495  0.0495  0.0807  0.0582  0.0023  0.0023
  0.0071  0.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.87568551
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.99756834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09339955
  PAW double counting   =     21634.70575953   -21684.60469588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.65831586
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47868802 eV

  energy without entropy =     -476.47868802  energy(sigma->0) =     -476.47868802


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time      1.9100: real time      1.9191
    SETDIJ:  cpu time      0.0245: real time      0.0246
     EDDAV:  cpu time    104.2806: real time    105.2654
 BZINTS: Fermi energy:   -4.461081;  240.000000 electrons
         Band energy:-0.294161E+04;  BLOECHL correction:   -0.006060
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.5761: real time      6.6135
    MIXING:  cpu time      0.2674: real time      0.2690
    --------------------------------------------
      LOOP:  cpu time    113.0756: real time    114.1086

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.7687368E-02  (-0.1357992E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0329861 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.287928     -0.721366 electrons x Angstroem
 Tr[quadrupol]     -3063.251523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133554 eV
 added-field ion interaction         27.273675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11072E+00    rms(broyden)= 0.11072E+00
  rms(prec ) = 0.14393E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9027
  4.0304  3.2059  1.2504  2.2427  2.2427  2.0270  1.5297  1.5297  1.6716  1.6716
  1.4641  1.4641  0.8995  0.8995  0.9884  0.9884  0.3328  1.0085  0.9224  0.9224
  0.5287  0.5287  0.6047  0.6047  0.7574  0.7574  0.4143  0.4143  0.5317  0.5055
  0.5055  0.1811  0.4289  0.1644  0.1644  0.1477  0.1477  0.0743  0.0355  0.0011
  0.0004  0.0164  0.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.76872992
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.92988630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09467854
  PAW double counting   =     21634.81807483   -21684.71749622
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.61214888
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.47100065 eV

  energy without entropy =     -476.47100065  energy(sigma->0) =     -476.47100065


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time      1.9067: real time      1.9172
    SETDIJ:  cpu time      0.0267: real time      0.0268
     EDDAV:  cpu time    116.8893: real time    117.8283
 BZINTS: Fermi energy:   -4.462206;  240.000000 electrons
         Band energy:-0.294138E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0073
    CHARGE:  cpu time      6.5702: real time      6.6146
    MIXING:  cpu time      0.2749: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time    125.6750: real time    126.6709

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1920572E-01  (-0.2583065E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0505931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.277604     -0.715584 electrons x Angstroem
 Tr[quadrupol]     -3062.632488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131422 eV
 added-field ion interaction         27.055049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69415E-01    rms(broyden)= 0.69414E-01
  rms(prec ) = 0.75603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9111
  3.9502  3.2020  2.4519  2.4519  1.9849  1.6668  1.6668  1.4453  1.4453  1.6002
  1.6002  1.1315  1.1315  0.6351  0.6351  1.0180  1.0180  1.1104  0.9200  0.9200
  0.8061  0.8061  0.5531  0.5531  0.7835  0.4961  0.4961  0.2307  0.6158  0.5591
  0.4297  0.4297  0.2337  0.2337  0.3410  0.1720  0.1720  0.0722  0.0414  0.0414
  0.0276  0.0008  0.0003  0.0084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.55223623
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.92405638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09786109
  PAW double counting   =     21635.24861509   -21685.14901658
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.38448184
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45179493 eV

  energy without entropy =     -476.45179493  energy(sigma->0) =     -476.45179493


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time      1.9054: real time      1.9151
    SETDIJ:  cpu time      0.0219: real time      0.0220
     EDDAV:  cpu time    134.3146: real time    135.4406
 BZINTS: Fermi energy:   -4.487962;  240.000000 electrons
         Band energy:-0.294110E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      6.5272: real time      6.5699
    MIXING:  cpu time      0.2538: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time    143.0312: real time    144.2134

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.7674532E-02  (-0.6807268E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0628946 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.270140     -0.711403 electrons x Angstroem
 Tr[quadrupol]     -3063.400619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129891 eV
 added-field ion interaction         26.896997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62197E-01    rms(broyden)= 0.62197E-01
  rms(prec ) = 0.63072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8936
  5.0571  2.5418  2.3691  0.8659  1.7002  1.7002  1.6187  1.6187  0.6565  1.4085
  1.4085  1.3595  1.3595  1.1101  0.8861  0.8861  0.9357  0.9357  0.9357  0.6388
  0.6388  0.7570  0.5839  0.5839  0.5787  0.4966  0.4966  0.1566  0.2892  0.2892
  0.3175  0.1343  0.1343  0.1397  0.0975  0.0240  0.0240  0.0085  0.0006  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.39571517
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.04205622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09633558
  PAW double counting   =     21635.17800981   -21685.07815214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.10102007
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44412040 eV

  energy without entropy =     -476.44412040  energy(sigma->0) =     -476.44412040


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time      1.9028: real time      1.9150
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time    115.5756: real time    116.5455
 BZINTS: Fermi energy:   -4.482871;  240.000000 electrons
         Band energy:-0.294105E+04;  BLOECHL correction:   -0.000132
       DOS:  cpu time      0.0152: real time      0.0153
    CHARGE:  cpu time      6.6056: real time      6.6501
    MIXING:  cpu time      0.2484: real time      0.2496
    --------------------------------------------
      LOOP:  cpu time    124.3663: real time    125.3943

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1903564E-03  (-0.1240579E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0581693 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274002     -0.713566 electrons x Angstroem
 Tr[quadrupol]     -3063.214864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130682 eV
 added-field ion interaction         26.978770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43217E-01    rms(broyden)= 0.43217E-01
  rms(prec ) = 0.45067E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8923
  4.4365  2.5199  2.3658  0.9468  1.7522  1.7522  1.5971  1.5971  1.4525  1.4525
  1.3578  1.3578  1.2401  1.2401  1.1064  1.1064  0.4120  0.9244  0.5845  0.5845
  0.6800  0.6800  0.7029  0.5931  0.5931  0.6036  0.6036  0.5381  0.3672  0.3672
  0.1599  0.3221  0.1785  0.1785  0.1316  0.0313  0.0313  0.0291  0.0072  0.0004
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.47669689
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.17989314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09713529
  PAW double counting   =     21635.25228365   -21685.15232659
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2941.04525432
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44431075 eV

  energy without entropy =     -476.44431075  energy(sigma->0) =     -476.44431075


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time      1.9015: real time      1.9110
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time    117.8084: real time    118.7334
 BZINTS: Fermi energy:   -4.488908;  240.000000 electrons
         Band energy:-0.294096E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      6.5443: real time      6.5857
    MIXING:  cpu time      0.2585: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    126.5405: real time    127.5184

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.9007029E-03  (-0.1708458E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0597711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.271025     -0.711899 electrons x Angstroem
 Tr[quadrupol]     -3063.029165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130072 eV
 added-field ion interaction         26.915733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24340E-01    rms(broyden)= 0.24336E-01
  rms(prec ) = 0.27207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8922
  4.2374  2.6223  2.4041  0.7758  1.8447  1.8447  1.7207  1.7207  1.1335  1.1335
  1.3829  1.3829  1.3244  1.3244  1.3337  1.3337  0.4606  0.6291  0.6291  0.8810
  0.8810  0.7214  0.7214  0.3709  0.3709  0.6969  0.5026  0.5026  0.5769  0.5266
  0.5266  0.2950  0.1696  0.1696  0.1397  0.0652  0.0529  0.0274  0.0274  0.0072
  0.0008  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.41427057
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20572038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09689673
  PAW double counting   =     21635.19530600   -21685.09529865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.95591179
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44341005 eV

  energy without entropy =     -476.44341005  energy(sigma->0) =     -476.44341005


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time      1.8970: real time      1.9074
    SETDIJ:  cpu time      0.0158: real time      0.0159
     EDDAV:  cpu time    117.6509: real time    118.6672
 BZINTS: Fermi energy:   -4.479173;  240.000000 electrons
         Band energy:-0.294084E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5732: real time      6.6136
    MIXING:  cpu time      0.2669: real time      0.2682
    --------------------------------------------
      LOOP:  cpu time    126.4112: real time    127.4796

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.7913853E-03  (-0.4184440E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262640     -0.707203 electrons x Angstroem
 Tr[quadrupol]     -3061.556206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128361 eV
 added-field ion interaction         26.738173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25775E-01    rms(broyden)= 0.25775E-01
  rms(prec ) = 0.28660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9122
  4.2347  2.6678  2.5008  0.7583  1.8982  1.8982  1.7033  1.7033  1.3243  1.3243
  1.6064  1.6064  1.3915  1.3915  0.8727  0.8727  1.0765  1.0765  0.9301  0.9301
  0.6964  0.6964  0.5480  0.5480  0.1693  0.1693  0.6958  0.4579  0.4579  0.6101
  0.5596  0.4699  0.4699  0.1710  0.1710  0.2991  0.1509  0.0550  0.0257  0.0257
  0.0076  0.0008  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.23842079
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.15138750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09916136
  PAW double counting   =     21635.21875734   -21685.11893144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.83726945
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44420144 eV

  energy without entropy =     -476.44420144  energy(sigma->0) =     -476.44420144


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time      1.8904: real time      1.8999
    SETDIJ:  cpu time      0.0266: real time      0.0267
     EDDAV:  cpu time    113.6724: real time    114.5565
 BZINTS: Fermi energy:   -4.474761;  240.000000 electrons
         Band energy:-0.294094E+04;  BLOECHL correction:   -0.002678
       DOS:  cpu time      0.0168: real time      0.0169
    CHARGE:  cpu time      6.5830: real time      6.6214
    MIXING:  cpu time      0.2755: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time    122.4648: real time    123.3984

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.3594820E-02  (-0.2611296E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0518512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.265398     -0.708747 electrons x Angstroem
 Tr[quadrupol]     -3061.708897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128923 eV
 added-field ion interaction         26.796567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54986E-01    rms(broyden)= 0.54984E-01
  rms(prec ) = 0.60502E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9118
  4.2539  2.5627  2.5154  0.8365  1.4387  1.4387  1.8896  1.8896  1.7754  1.7754
  1.4637  1.4637  1.6012  1.4837  0.9914  0.9914  1.0031  1.0031  0.9420  0.9420
  0.6787  0.6787  0.5028  0.5028  0.4818  0.4818  0.6758  0.6758  0.5821  0.5821
  0.2162  0.4429  0.4429  0.1756  0.1756  0.1970  0.1970  0.0484  0.0484  0.0580
  0.0079  0.0008  0.0008  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.29625377
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.10904137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09870056
  PAW double counting   =     21635.20331583   -21685.10337071
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.94070181
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44779626 eV

  energy without entropy =     -476.44779626  energy(sigma->0) =     -476.44779626


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time      1.8972: real time      1.9065
    SETDIJ:  cpu time      0.0243: real time      0.0244
     EDDAV:  cpu time    112.2746: real time    113.1878
 BZINTS: Fermi energy:   -4.479629;  240.000000 electrons
         Band energy:-0.294096E+04;  BLOECHL correction:   -0.001645
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6214: real time      6.6607
    MIXING:  cpu time      0.2561: real time      0.2575
    --------------------------------------------
      LOOP:  cpu time    121.0901: real time    122.0535

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.1555207E-02  (-0.2803817E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0594404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.268202     -0.710318 electrons x Angstroem
 Tr[quadrupol]     -3062.142409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129495 eV
 added-field ion interaction         26.855950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24481E-01    rms(broyden)= 0.24478E-01
  rms(prec ) = 0.26881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8687
  2.8663  2.5637  1.6764  1.6764  1.9036  1.9036  1.8762  1.8762  1.5839  1.5839
  1.2434  1.2434  0.4418  0.4418  1.2325  0.3584  0.8783  0.8783  0.7095  0.7095
  0.8507  0.8507  0.4700  0.4700  0.6952  0.6952  0.6374  0.5137  0.5137  0.4410
  0.2720  0.2720  0.1400  0.1400  0.0878  0.0367  0.0029  0.0002  0.0057  0.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.35506385
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.14582411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09825601
  PAW double counting   =     21635.22378668   -21685.12377425
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.96079670
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44624105 eV

  energy without entropy =     -476.44624105  energy(sigma->0) =     -476.44624105


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time      1.8954: real time      1.9047
    SETDIJ:  cpu time      0.0214: real time      0.0215
     EDDAV:  cpu time    101.5481: real time    102.3396
 BZINTS: Fermi energy:   -4.475996;  240.000000 electrons
         Band energy:-0.294100E+04;  BLOECHL correction:   -0.003188
       DOS:  cpu time      0.0154: real time      0.0154
    CHARGE:  cpu time      6.5928: real time      6.6327
    MIXING:  cpu time      0.2489: real time      0.2512
    --------------------------------------------
      LOOP:  cpu time    110.3219: real time    111.1651

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.3469300E-02  (-0.4793541E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0532368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.267730     -0.710053 electrons x Angstroem
 Tr[quadrupol]     -3061.926469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129398 eV
 added-field ion interaction         26.845957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30260E-01    rms(broyden)= 0.30260E-01
  rms(prec ) = 0.38930E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8764
  2.8889  2.4672  1.7634  1.7634  1.8954  1.8954  1.9113  1.8413  1.5357  1.5357
  0.6796  1.2891  1.2409  1.2409  1.0335  1.0335  0.7006  0.7006  1.0227  0.7849
  0.7849  0.7569  0.7569  0.6345  0.6345  0.5586  0.5586  0.4492  0.1805  0.2810
  0.2810  0.2164  0.2164  0.1598  0.0741  0.0741  0.0651  0.0176  0.0028  0.0028
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.34516742
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.10436349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09830160
  PAW double counting   =     21635.24601578   -21685.14596629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.99591283
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44971035 eV

  energy without entropy =     -476.44971035  energy(sigma->0) =     -476.44971035


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time      1.8931: real time      1.9038
    SETDIJ:  cpu time      0.0235: real time      0.0236
     EDDAV:  cpu time    105.2876: real time    106.1126
 BZINTS: Fermi energy:   -4.480396;  240.000000 electrons
         Band energy:-0.294098E+04;  BLOECHL correction:   -0.003372
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.5975: real time      6.6486
    MIXING:  cpu time      0.2584: real time      0.2602
    --------------------------------------------
      LOOP:  cpu time    114.0769: real time    114.9656

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.9503301E-03  (-0.6178565E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0532845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266950     -0.709616 electrons x Angstroem
 Tr[quadrupol]     -3062.069879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129239 eV
 added-field ion interaction         26.829436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29692E-01    rms(broyden)= 0.29692E-01
  rms(prec ) = 0.38430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8801
  2.6069  2.6069  1.8068  1.8068  1.9804  1.9804  1.9656  1.6572  1.6572  1.5562
  1.3231  1.2499  1.2499  1.0832  1.0832  0.5225  0.7052  0.7052  1.0090  0.3446
  0.3446  0.8237  0.8237  0.7065  0.7065  0.5977  0.5977  0.6230  0.6230  0.4414
  0.2705  0.2705  0.2815  0.2815  0.2815  0.2815  0.0651  0.0176  0.0176  0.0068
  0.0000  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.32880624
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.10478702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09812901
  PAW double counting   =     21635.28562098   -21685.18565270
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.97792400
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44876002 eV

  energy without entropy =     -476.44876002  energy(sigma->0) =     -476.44876002


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time      1.8917: real time      1.9049
    SETDIJ:  cpu time      0.0209: real time      0.0210
     EDDAV:  cpu time    118.6788: real time    119.6000
 BZINTS: Fermi energy:   -4.487580;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      6.5445: real time      6.5850
    MIXING:  cpu time      0.2665: real time      0.2680
    --------------------------------------------
      LOOP:  cpu time    127.4101: real time    128.3866

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.5560486E-02  (-0.2025228E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0581863 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257355     -0.704242 electrons x Angstroem
 Tr[quadrupol]     -3061.442294

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127289 eV
 added-field ion interaction         26.626247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42365E-01    rms(broyden)= 0.42364E-01
  rms(prec ) = 0.44386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8946
  1.7964  1.7964  2.4581  2.4581  2.3121  1.8568  1.8568  1.9016  1.9016  0.5278
  1.3505  1.3505  1.2695  1.2695  1.0631  1.0631  0.6724  0.6724  1.0389  1.0389
  0.3189  0.3189  1.0048  0.8075  0.8075  0.7436  0.7436  0.5114  0.5114  0.6234
  0.6234  0.1838  0.1838  0.4413  0.2790  0.2790  0.3284  0.0605  0.0268  0.0072
  0.0072  0.0016  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.12756716
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07088010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09943752
  PAW double counting   =     21635.38692529   -21685.28738208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80591479
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44319953 eV

  energy without entropy =     -476.44319953  energy(sigma->0) =     -476.44319953


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time      1.9044: real time      1.9153
    SETDIJ:  cpu time      0.0175: real time      0.0175
     EDDAV:  cpu time    118.6148: real time    119.5468
 BZINTS: Fermi energy:   -4.488054;  240.000000 electrons
         Band energy:-0.294081E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      6.5772: real time      6.6162
    MIXING:  cpu time      0.2755: real time      0.2769
    --------------------------------------------
      LOOP:  cpu time    127.3973: real time    128.3808

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.3540767E-04  (-0.1141316E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257347     -0.704238 electrons x Angstroem
 Tr[quadrupol]     -3061.312629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127288 eV
 added-field ion interaction         26.626089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24506E-01    rms(broyden)= 0.24503E-01
  rms(prec ) = 0.27483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8956
  1.9463  1.9463  2.4432  2.4432  2.2664  1.9238  1.9238  1.8672  1.8672  0.6975
  1.3784  1.3784  1.0618  1.0618  1.2880  1.0703  1.0703  1.1173  1.1173  0.5823
  0.5823  0.2505  0.2505  0.8214  0.8214  0.7812  0.7812  0.6670  0.5117  0.5117
  0.5836  0.5061  0.5061  0.1886  0.1886  0.3777  0.2570  0.2570  0.0699  0.0259
  0.0080  0.0080  0.0002  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.12741018
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06588748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09940092
  PAW double counting   =     21635.35543367   -21685.25599627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.81064342
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44323494 eV

  energy without entropy =     -476.44323494  energy(sigma->0) =     -476.44323494


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time      1.8870: real time      1.9041
    SETDIJ:  cpu time      0.0281: real time      0.0282
     EDDAV:  cpu time    101.5103: real time    102.3402
 BZINTS: Fermi energy:   -4.488703;  240.000000 electrons
         Band energy:-0.294076E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      6.5070: real time      6.5718
    MIXING:  cpu time      0.2565: real time      0.2585
    --------------------------------------------
      LOOP:  cpu time    110.1969: real time    111.1107

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.1643614E-03  (-0.9269027E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0581366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255012     -0.702930 electrons x Angstroem
 Tr[quadrupol]     -3061.137153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126815 eV
 added-field ion interaction         26.576645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42803E-01    rms(broyden)= 0.42801E-01
  rms(prec ) = 0.44811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8718
  1.8881  1.8881  2.4303  2.4303  2.0119  2.0119  1.9032  1.8000  1.8000  1.5939
  1.4476  0.7945  0.7945  1.1519  1.1519  0.4790  0.8435  0.8435  0.8474  0.7734
  0.7734  0.6609  0.6609  0.4678  0.4678  0.6578  0.4373  0.4373  0.2827  0.2827
  0.3090  0.1648  0.1648  0.0770  0.0770  0.0493  0.0079  0.0079  0.0016  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.07843870
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06559458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09936205
  PAW double counting   =     21635.28583347   -21685.18626373
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.76189395
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44307058 eV

  energy without entropy =     -476.44307058  energy(sigma->0) =     -476.44307058


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time      1.9014: real time      1.9118
    SETDIJ:  cpu time      0.0183: real time      0.0184
     EDDAV:  cpu time    108.9918: real time    109.8789
 BZINTS: Fermi energy:   -4.491152;  240.000000 electrons
         Band energy:-0.294066E+04;  BLOECHL correction:   -0.001499
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6374: real time      6.6833
    MIXING:  cpu time      0.2468: real time      0.2482
    --------------------------------------------
      LOOP:  cpu time    117.8116: real time    118.7565

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.1387161E-02  (-0.1039086E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0630362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250239     -0.700257 electrons x Angstroem
 Tr[quadrupol]     -3060.787925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125852 eV
 added-field ion interaction         26.475566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54708E-01    rms(broyden)= 0.54707E-01
  rms(prec ) = 0.56020E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8749
  2.2532  2.2532  2.3399  2.3399  1.7302  1.7302  2.1333  1.7816  1.7816  1.6098
  0.7503  0.7503  1.4360  1.2479  1.2479  0.8960  0.8960  0.4855  0.8215  0.8215
  0.7413  0.7413  0.7525  0.5578  0.5578  0.5159  0.5159  0.4415  0.4415  0.2621
  0.2621  0.2011  0.2011  0.1180  0.1180  0.0782  0.0339  0.0166  0.0030  0.0030
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97832234
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07094205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10007327
  PAW double counting   =     21635.33713435   -21685.23775994
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.65833317
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44445774 eV

  energy without entropy =     -476.44445774  energy(sigma->0) =     -476.44445774


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time      1.8957: real time      1.9058
    SETDIJ:  cpu time      0.0225: real time      0.0225
     EDDAV:  cpu time    110.0680: real time    111.1314
 BZINTS: Fermi energy:   -4.487729;  240.000000 electrons
         Band energy:-0.294069E+04;  BLOECHL correction:   -0.002960
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6182: real time      6.6598
    MIXING:  cpu time      0.2574: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    118.8783: real time    119.9950

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.1210322E-02  (-0.5629347E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0609837 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251691     -0.701070 electrons x Angstroem
 Tr[quadrupol]     -3060.735255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126145 eV
 added-field ion interaction         26.506299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16507E-01    rms(broyden)= 0.16502E-01
  rms(prec ) = 0.17324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8751
  2.3584  2.3584  2.3981  2.3981  1.5921  1.5921  1.8242  1.8242  1.8648  1.5541
  1.4388  1.4388  1.0334  1.0334  0.7290  0.7290  0.5090  0.8519  0.8519  0.9585
  0.7494  0.7494  0.7308  0.7308  0.6233  0.6233  0.4799  0.4799  0.3952  0.3952
  0.4164  0.2550  0.2550  0.1653  0.1653  0.0733  0.0733  0.0009  0.0009  0.0093
  0.0093  0.0341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.00876279
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06760188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10009458
  PAW double counting   =     21635.23236347   -21685.13274515
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.69358934
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44566806 eV

  energy without entropy =     -476.44566806  energy(sigma->0) =     -476.44566806


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time      1.8958: real time      1.9051
    SETDIJ:  cpu time      0.0263: real time      0.0264
     EDDAV:  cpu time    105.2685: real time    106.0693
 BZINTS: Fermi energy:   -4.491197;  240.000000 electrons
         Band energy:-0.294064E+04;  BLOECHL correction:   -0.001833
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6283: real time      6.6681
    MIXING:  cpu time      0.2640: real time      0.2654
    --------------------------------------------
      LOOP:  cpu time    114.0989: real time    114.9503

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.9384009E-03  (-0.9353592E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249863     -0.700046 electrons x Angstroem
 Tr[quadrupol]     -3060.809110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125777 eV
 added-field ion interaction         26.467589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53735E-01    rms(broyden)= 0.53734E-01
  rms(prec ) = 0.55177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8908
  2.4641  2.4641  1.5629  1.5629  2.4545  2.3960  2.2645  1.7509  1.7509  1.7750
  0.7959  0.7959  1.5452  1.0702  1.0702  0.5041  1.1973  1.1973  0.8310  0.8310
  0.6842  0.6842  0.7741  0.7741  0.7332  0.7298  0.2851  0.2851  0.6000  0.4291
  0.4291  0.4081  0.4081  0.2430  0.2430  0.1337  0.0626  0.0626  0.0330  0.0152
  0.0018  0.0018  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97042176
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08494338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10004424
  PAW double counting   =     21635.29870762   -21685.19913534
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.63687203
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44472966 eV

  energy without entropy =     -476.44472966  energy(sigma->0) =     -476.44472966


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time      1.8952: real time      1.9049
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    102.3989: real time    103.1809
 BZINTS: Fermi energy:   -4.487911;  240.000000 electrons
         Band energy:-0.294068E+04;  BLOECHL correction:   -0.001802
       DOS:  cpu time      0.0164: real time      0.0165
    CHARGE:  cpu time      6.5993: real time      6.6518
    MIXING:  cpu time      0.2777: real time      0.2795
    --------------------------------------------
      LOOP:  cpu time    111.2108: real time    112.0568

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.1215184E-03  (-0.8262359E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0604009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251477     -0.700950 electrons x Angstroem
 Tr[quadrupol]     -3060.709663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126102 eV
 added-field ion interaction         26.501777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20070E-01    rms(broyden)= 0.20067E-01
  rms(prec ) = 0.21651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9080
  3.0424  2.7240  2.7240  2.3037  2.3037  1.4338  1.4338  1.7985  1.6982  1.6982
  1.5354  0.8473  0.8473  1.0596  1.0596  0.4948  1.2033  0.8906  0.8906  1.0690
  0.6791  0.6791  0.7707  0.7707  0.7848  0.7848  0.7137  0.6222  0.3162  0.3162
  0.4403  0.4403  0.3974  0.3974  0.2569  0.2569  0.1168  0.0533  0.0402  0.0402
  0.0111  0.0026  0.0026  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.00428408
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07549169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10025648
  PAW double counting   =     21635.24856895   -21685.14888151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.68039191
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44460814 eV

  energy without entropy =     -476.44460814  energy(sigma->0) =     -476.44460814


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time      1.8959: real time      1.9065
    SETDIJ:  cpu time      0.0252: real time      0.0253
     EDDAV:  cpu time    100.1094: real time    100.8956
 BZINTS: Fermi energy:   -4.489341;  240.000000 electrons
         Band energy:-0.294065E+04;  BLOECHL correction:   -0.002500
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6500: real time      6.6897
    MIXING:  cpu time      0.2573: real time      0.2601
    --------------------------------------------
      LOOP:  cpu time    108.9542: real time    109.7936

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.7750041E-03  (-0.5335408E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0646390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251056     -0.700714 electrons x Angstroem
 Tr[quadrupol]     -3060.797817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126017 eV
 added-field ion interaction         26.492861 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15558E-01    rms(broyden)= 0.15558E-01
  rms(prec ) = 0.19942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8866
  2.6755  2.6755  1.7104  1.7104  2.2084  2.2084  2.1515  1.8627  1.8627  1.1736
  1.1736  0.7953  0.7953  1.3582  0.5471  0.9552  0.9552  0.6534  0.6534  0.8923
  0.8923  0.8315  0.8315  0.7030  0.4984  0.4984  0.4822  0.3656  0.2070  0.2070
  0.2542  0.2542  0.2027  0.0757  0.0757  0.0421  0.0186  0.0026  0.0026  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99545322
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09845523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10016980
  PAW double counting   =     21635.29233886   -21685.19271181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.64922545
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44538315 eV

  energy without entropy =     -476.44538315  energy(sigma->0) =     -476.44538315


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time      1.8964: real time      1.9080
    SETDIJ:  cpu time      0.0235: real time      0.0236
     EDDAV:  cpu time     86.9155: real time     87.6080
 BZINTS: Fermi energy:   -4.488413;  240.000000 electrons
         Band energy:-0.294069E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      6.5343: real time      6.5833
    MIXING:  cpu time      0.2498: real time      0.2514
    --------------------------------------------
      LOOP:  cpu time     95.6275: real time     96.3822

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2399776E-02  (-0.1491140E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252347     -0.701437 electrons x Angstroem
 Tr[quadrupol]     -3060.762939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126277 eV
 added-field ion interaction         26.520195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25026E-01    rms(broyden)= 0.25026E-01
  rms(prec ) = 0.27990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9070
  2.7046  2.7046  1.8356  1.8356  2.4125  2.2157  2.2157  1.8652  1.8652  0.7875
  0.7875  1.3907  1.3907  0.9599  0.9599  1.1771  0.7973  0.7973  0.8626  0.8626
  0.8989  0.8855  0.3222  0.6853  0.6853  0.5563  0.5563  0.4742  0.4500  0.2565
  0.2565  0.1871  0.1871  0.0878  0.0878  0.1187  0.0442  0.0006  0.0006  0.0054
  0.0132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.02252720
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08408384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10008356
  PAW double counting   =     21635.25756374   -21685.15786345
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.68825805
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44298337 eV

  energy without entropy =     -476.44298337  energy(sigma->0) =     -476.44298337


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time      1.9003: real time      1.9116
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     88.5500: real time     89.2662
 BZINTS: Fermi energy:   -4.487849;  240.000000 electrons
         Band energy:-0.294067E+04;  BLOECHL correction:   -0.001562
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.6525: real time      6.6993
    MIXING:  cpu time      0.2573: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time     97.3951: real time     98.1720

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.1474432E-02  (-0.1017962E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0602686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251983     -0.701233 electrons x Angstroem
 Tr[quadrupol]     -3060.736754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126204 eV
 added-field ion interaction         26.512482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20596E-01    rms(broyden)= 0.20596E-01
  rms(prec ) = 0.22363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9163
  2.7430  2.7430  2.3770  2.3770  1.7049  1.7049  2.2139  1.7882  1.7882  1.5534
  1.5534  0.8019  0.8019  0.4271  0.9653  0.9653  1.1884  1.1884  0.7786  0.7786
  0.8645  0.8645  0.8918  0.8918  0.2818  0.2818  0.6878  0.4869  0.4869  0.6018
  0.5192  0.3998  0.2562  0.2562  0.0779  0.0779  0.0661  0.0217  0.0217  0.0032
  0.0004  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01488716
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09583685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10015694
  PAW double counting   =     21635.25630750   -21685.15665642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.67036360
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44445780 eV

  energy without entropy =     -476.44445780  energy(sigma->0) =     -476.44445780


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time      1.8948: real time      1.9039
    SETDIJ:  cpu time      0.0259: real time      0.0260
     EDDAV:  cpu time     92.7837: real time     93.5037
 BZINTS: Fermi energy:   -4.488830;  240.000000 electrons
         Band energy:-0.294063E+04;  BLOECHL correction:   -0.002482
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.6138: real time      6.6537
    MIXING:  cpu time      0.2694: real time      0.2715
    --------------------------------------------
      LOOP:  cpu time    101.6039: real time    102.3751

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.8190947E-03  (-0.1419034E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0645805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249949     -0.700094 electrons x Angstroem
 Tr[quadrupol]     -3060.692756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125794 eV
 added-field ion interaction         26.469419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15111E-01    rms(broyden)= 0.15111E-01
  rms(prec ) = 0.19426E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9331
  2.8246  2.8246  2.8926  2.3269  2.3269  2.0127  2.0127  1.2838  1.2838  1.6126
  1.6126  1.3019  1.3019  0.7632  0.7632  1.2674  1.2674  0.9276  0.9276  0.7734
  0.7734  0.8593  0.8593  0.3280  0.5073  0.5073  0.6886  0.6257  0.6257  0.5069
  0.3396  0.3396  0.2491  0.2491  0.0996  0.0996  0.0625  0.0354  0.0261  0.0261
  0.0016  0.0016  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97223424
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.09932203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10032124
  PAW double counting   =     21635.30935025   -21685.20979587
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.62511220
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44527690 eV

  energy without entropy =     -476.44527690  energy(sigma->0) =     -476.44527690


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time      1.8999: real time      1.9093
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time     96.9404: real time     97.6849
 BZINTS: Fermi energy:   -4.487462;  240.000000 electrons
         Band energy:-0.294064E+04;  BLOECHL correction:   -0.003093
       DOS:  cpu time      0.0152: real time      0.0153
    CHARGE:  cpu time      6.6498: real time      6.6896
    MIXING:  cpu time      0.2754: real time      0.2772
    --------------------------------------------
      LOOP:  cpu time    105.7990: real time    106.5945

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.5710551E-03  (-0.1475308E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0632372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250075     -0.700165 electrons x Angstroem
 Tr[quadrupol]     -3060.683482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125819 eV
 added-field ion interaction         26.472092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53080E-01    rms(broyden)= 0.53078E-01
  rms(prec ) = 0.54739E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9432
  3.1958  2.8020  2.8020  2.3572  2.3572  1.3297  1.3297  1.8155  1.8155  1.7910
  1.7910  1.5525  1.2916  1.2916  1.0331  1.0331  0.7130  0.7130  1.0984  0.3766
  0.8357  0.8357  0.8463  0.7277  0.7277  0.2810  0.2810  0.3389  0.3389  0.4752
  0.4752  0.6451  0.5903  0.5903  0.3524  0.3524  0.1683  0.0501  0.0501  0.0385
  0.0050  0.0027  0.0027  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97488135
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08542524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10031593
  PAW double counting   =     21635.29308110   -21685.19350230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.64224625
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44584795 eV

  energy without entropy =     -476.44584795  energy(sigma->0) =     -476.44584795


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time      1.8964: real time      1.9053
    SETDIJ:  cpu time      0.0229: real time      0.0229
     EDDAV:  cpu time     95.2796: real time     96.0379
 BZINTS: Fermi energy:   -4.488018;  240.000000 electrons
         Band energy:-0.294066E+04;  BLOECHL correction:   -0.002613
       DOS:  cpu time      0.0162: real time      0.0165
    CHARGE:  cpu time      6.6070: real time      6.6447
    MIXING:  cpu time      0.2573: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    104.0793: real time    104.8859

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.3967862E-03  (-0.5303989E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0632017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251002     -0.700684 electrons x Angstroem
 Tr[quadrupol]     -3060.833494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126006 eV
 added-field ion interaction         26.491716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53305E-01    rms(broyden)= 0.53305E-01
  rms(prec ) = 0.54891E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9002
  2.9097  2.4952  2.1902  2.1902  2.0028  2.0028  1.2554  1.2554  0.8490  0.8490
  1.5097  1.5097  1.3109  1.3109  1.3659  0.4059  1.1585  0.9850  0.9850  0.9037
  0.9037  0.6368  0.6368  0.6168  0.6168  0.2075  0.2075  0.5509  0.5509  0.5909
  0.2773  0.2773  0.3100  0.0959  0.0511  0.0134  0.0134  0.0017  0.0015  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99431924
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08238947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10010243
  PAW double counting   =     21635.28429296   -21685.18466299
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.66416080
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44545117 eV

  energy without entropy =     -476.44545117  energy(sigma->0) =     -476.44545117


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time      1.8951: real time      1.9045
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time     89.4231: real time     90.1153
 BZINTS: Fermi energy:   -4.488006;  240.000000 electrons
         Band energy:-0.294066E+04;  BLOECHL correction:   -0.002880
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.6433: real time      6.6830
    MIXING:  cpu time      0.2470: real time      0.2483
    --------------------------------------------
      LOOP:  cpu time     98.2501: real time     98.9928

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.2131536E-03  (-0.6727066E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0646082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250799     -0.700570 electrons x Angstroem
 Tr[quadrupol]     -3060.795517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125965 eV
 added-field ion interaction         26.487411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15434E-01    rms(broyden)= 0.15430E-01
  rms(prec ) = 0.19872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9173
  3.1048  2.5040  2.0999  2.0999  2.0714  2.0714  1.3844  1.3844  1.8200  1.8200
  0.5113  0.7037  0.7037  1.0874  1.0874  1.2034  1.2034  1.1089  1.1089  1.0137
  1.0137  0.6895  0.6895  0.7551  0.7417  0.7417  0.5214  0.5214  0.3438  0.3438
  0.2876  0.2876  0.2012  0.2012  0.0887  0.0506  0.0163  0.0163  0.0016  0.0013
  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99005454
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08253629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10021415
  PAW double counting   =     21635.26898166   -21685.16936316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.66006267
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44566432 eV

  energy without entropy =     -476.44566432  energy(sigma->0) =     -476.44566432


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time      1.8979: real time      1.9082
    SETDIJ:  cpu time      0.0235: real time      0.0235
     EDDAV:  cpu time     96.5565: real time     97.3191
 BZINTS: Fermi energy:   -4.487140;  240.000000 electrons
         Band energy:-0.294066E+04;  BLOECHL correction:   -0.003343
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.5967: real time      6.6400
    MIXING:  cpu time      0.2581: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time    105.3489: real time    106.1672

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.4847659E-03  (-0.5588129E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250388     -0.700340 electrons x Angstroem
 Tr[quadrupol]     -3060.759612

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125882 eV
 added-field ion interaction         26.478721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53558E-01    rms(broyden)= 0.53558E-01
  rms(prec ) = 0.55188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9316
  3.0015  2.6935  2.3986  2.3986  2.1146  2.1146  1.6832  1.6832  1.8253  1.7034
  1.7034  0.7272  0.7272  1.0451  1.0451  1.0776  1.0776  1.1243  0.2847  0.2847
  0.6930  0.6930  0.8391  0.7645  0.7645  0.7193  0.5500  0.5500  0.1691  0.5294
  0.5294  0.4421  0.4421  0.2779  0.2779  0.0681  0.0681  0.0167  0.0167  0.0014
  0.0014  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.98144780
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07387282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10024364
  PAW double counting   =     21635.26294682   -21685.16335316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.66060884
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44614909 eV

  energy without entropy =     -476.44614909  energy(sigma->0) =     -476.44614909


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time      1.8983: real time      1.9075
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time     94.0378: real time     94.7494
 BZINTS: Fermi energy:   -4.487902;  240.000000 electrons
         Band energy:-0.294066E+04;  BLOECHL correction:   -0.002743
       DOS:  cpu time      0.0163: real time      0.0164
    CHARGE:  cpu time      6.6331: real time      6.6732
    MIXING:  cpu time      0.2729: real time      0.2745
    --------------------------------------------
      LOOP:  cpu time    102.8805: real time    103.6433

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.5972804E-03  (-0.3645823E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0632212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250735     -0.700535 electrons x Angstroem
 Tr[quadrupol]     -3060.834756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125952 eV
 added-field ion interaction         26.486062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53092E-01    rms(broyden)= 0.53092E-01
  rms(prec ) = 0.54717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9557
  3.0318  2.6066  2.6066  2.7414  2.1131  2.1131  1.9416  1.7017  1.7017  1.6515
  1.6515  1.2204  1.2204  0.8110  0.8110  1.0108  1.0108  1.0990  0.7004  0.7004
  0.9428  0.9428  0.2841  0.7696  0.7696  0.5493  0.5493  0.7705  0.6915  0.5744
  0.4460  0.2905  0.2905  0.3263  0.1173  0.1173  0.0941  0.0941  0.0116  0.0116
  0.0038  0.0012  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.98871921
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08067629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10026325
  PAW double counting   =     21635.26546485   -21685.16586724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.66050306
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44555181 eV

  energy without entropy =     -476.44555181  energy(sigma->0) =     -476.44555181


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time      1.8971: real time      1.9069
    SETDIJ:  cpu time      0.0233: real time      0.0234
     EDDAV:  cpu time     87.7283: real time     88.4532
 BZINTS: Fermi energy:   -4.488227;  240.000000 electrons
         Band energy:-0.294065E+04;  BLOECHL correction:   -0.002677
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6135: real time      6.6527
    MIXING:  cpu time      0.2751: real time      0.2769
    --------------------------------------------
      LOOP:  cpu time     96.5538: real time     97.3297

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.9591746E-04  (-0.3803110E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0632414 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250315     -0.700299 electrons x Angstroem
 Tr[quadrupol]     -3060.792324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125868 eV
 added-field ion interaction         26.477174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52816E-01    rms(broyden)= 0.52816E-01
  rms(prec ) = 0.54463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9617
  2.9331  2.9331  2.7041  2.7041  1.9243  1.9243  1.9316  1.9316  1.7024  1.6164
  1.6164  1.0417  1.0417  0.9891  0.9891  1.1210  0.9620  0.9620  1.0119  0.9569
  0.9569  0.7220  0.7220  0.7998  0.7998  0.7550  0.7550  0.2239  0.3934  0.3934
  0.6609  0.4953  0.4600  0.2919  0.2919  0.3263  0.0972  0.0638  0.0638  0.0269
  0.0074  0.0074  0.0014  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97991567
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08526859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10039144
  PAW double counting   =     21635.27396271   -21685.17438149
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.64712309
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44545589 eV

  energy without entropy =     -476.44545589  energy(sigma->0) =     -476.44545589


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time      1.8954: real time      1.9081
    SETDIJ:  cpu time      0.0206: real time      0.0215
     EDDAV:  cpu time     90.6585: real time     91.3966
 BZINTS: Fermi energy:   -4.488178;  240.000000 electrons
         Band energy:-0.294065E+04;  BLOECHL correction:   -0.002675
       DOS:  cpu time      0.0156: real time      0.0157
    CHARGE:  cpu time      6.6498: real time      6.6920
    MIXING:  cpu time      0.2558: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time     99.4958: real time    100.2911

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.2932233E-05  (-0.5630335E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0632320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250384     -0.700338 electrons x Angstroem
 Tr[quadrupol]     -3060.800363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125881 eV
 added-field ion interaction         26.478620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52876E-01    rms(broyden)= 0.52876E-01
  rms(prec ) = 0.54516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9440
  2.8870  2.8870  2.6903  1.4896  1.4896  2.1158  2.1158  0.6880  1.7994  1.7994
  1.3646  1.3646  1.5098  1.4740  1.4740  1.1397  0.6795  0.6795  0.9463  0.9463
  0.8175  0.6969  0.6969  0.3589  0.3589  0.5735  0.5735  0.5002  0.3914  0.3914
  0.3354  0.1113  0.1591  0.1591  0.0510  0.0382  0.0038  0.0038  0.0001  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.98134761
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.08430668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10037857
  PAW double counting   =     21635.27269982   -21685.17311760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.64950800
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44545882 eV

  energy without entropy =     -476.44545882  energy(sigma->0) =     -476.44545882


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




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time      1.8942: real time      1.9035
    SETDIJ:  cpu time      0.0262: real time      0.0263
     EDDAV:  cpu time     84.0231: real time     84.6819
 BZINTS: Fermi energy:   -4.487761;  240.000000 electrons
         Band energy:-0.294066E+04;  BLOECHL correction:   -0.002938
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.6053: real time      6.6508
    MIXING:  cpu time      0.2494: real time      0.2507
    --------------------------------------------
      LOOP:  cpu time     92.8144: real time     93.5296

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2509556E-03  (-0.8306641E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0632473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250289     -0.700285 electrons x Angstroem
 Tr[quadrupol]     -3060.767278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125863 eV
 added-field ion interaction         26.476628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52815E-01    rms(broyden)= 0.52815E-01
  rms(prec ) = 0.54492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9816
  2.8961  2.8961  1.8335  1.8335  2.6436  2.2894  2.1266  2.1266  1.7648  1.7648
  1.5110  1.5110  1.3678  1.3678  0.3573  1.1345  1.1345  0.6731  0.6731  0.9581
  0.9581  0.4143  0.4143  0.7765  0.7042  0.7042  0.5357  0.5357  0.1593  0.5297
  0.5297  0.3589  0.3589  0.1927  0.1496  0.0321  0.0014  0.0002  0.0052  0.0052
  0.0153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.97937497
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07241410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10038862
  PAW double counting   =     21635.27693937   -21685.17735724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.65968886
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44570978 eV

  energy without entropy =     -476.44570978  energy(sigma->0) =     -476.44570978


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




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time      1.9004: real time      1.9097
    SETDIJ:  cpu time      0.0183: real time      0.0183
     EDDAV:  cpu time     88.1691: real time     88.8580
 BZINTS: Fermi energy:   -4.487344;  240.000000 electrons
         Band energy:-0.294072E+04;  BLOECHL correction:   -0.003369
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.6482: real time      6.6872
    MIXING:  cpu time      0.2568: real time      0.2581
    --------------------------------------------
      LOOP:  cpu time     97.0086: real time     97.7473

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.5238357E-03  (-0.1089029E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0611404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251983     -0.701234 electrons x Angstroem
 Tr[quadrupol]     -3060.925739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126204 eV
 added-field ion interaction         26.512496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15586E-01    rms(broyden)= 0.15581E-01
  rms(prec ) = 0.16171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9697
  2.9470  2.9470  2.4908  2.4908  2.0714  2.0714  1.9062  1.9062  1.4332  1.4332
  1.6666  1.6666  1.3515  1.3515  1.2032  1.2032  0.4246  1.0474  0.6756  0.6756
  0.8780  0.8780  0.7979  0.6062  0.6062  0.3367  0.3367  0.6041  0.6041  0.4168
  0.4168  0.5225  0.1547  0.2270  0.1829  0.1040  0.0638  0.0129  0.0010  0.0001
  0.0063  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01490152
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.04621379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09999082
  PAW double counting   =     21635.24965039   -21685.14998251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.72162750
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44623361 eV

  energy without entropy =     -476.44623361  energy(sigma->0) =     -476.44623361


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




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time      1.8974: real time      1.9148
    SETDIJ:  cpu time      0.0234: real time      0.0235
     EDDAV:  cpu time     99.8617: real time    100.6568
 BZINTS: Fermi energy:   -4.489435;  240.000000 electrons
         Band energy:-0.294070E+04;  BLOECHL correction:   -0.002140
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.5992: real time      6.6395
    MIXING:  cpu time      0.2655: real time      0.2675
    --------------------------------------------
      LOOP:  cpu time    108.6639: real time    109.5189

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.1089154E-02  (-0.7414356E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251237     -0.700816 electrons x Angstroem
 Tr[quadrupol]     -3061.006853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126053 eV
 added-field ion interaction         26.496695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53464E-01    rms(broyden)= 0.53463E-01
  rms(prec ) = 0.54979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9807
  2.9523  2.9523  2.5270  2.5270  2.0518  2.0518  1.6948  1.6948  1.9055  1.9055
  1.5059  1.5059  1.3997  1.3653  1.3653  1.1017  1.1017  0.9251  0.9251  1.0618
  0.3599  0.8638  0.8638  0.6587  0.6587  0.6464  0.1968  0.5801  0.4326  0.4326
  0.3943  0.3943  0.1595  0.1595  0.2805  0.2805  0.2113  0.0275  0.0275  0.0158
  0.0041  0.0002  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.99925043
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.05046330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09984527
  PAW double counting   =     21635.27312015   -21685.17352061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.70042386
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44514446 eV

  energy without entropy =     -476.44514446  energy(sigma->0) =     -476.44514446


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




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time      1.8974: real time      1.9074
    SETDIJ:  cpu time      0.0267: real time      0.0268
     EDDAV:  cpu time     94.8293: real time     95.5782
 BZINTS: Fermi energy:   -4.488855;  240.000000 electrons
         Band energy:-0.294072E+04;  BLOECHL correction:   -0.002530
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.6263: real time      6.6783
    MIXING:  cpu time      0.2755: real time      0.2769
    --------------------------------------------
      LOOP:  cpu time    103.6715: real time    104.4838

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.3552946E-03  (-0.4343011E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0645822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251816     -0.701140 electrons x Angstroem
 Tr[quadrupol]     -3061.033215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126170 eV
 added-field ion interaction         26.508953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15260E-01    rms(broyden)= 0.15258E-01
  rms(prec ) = 0.19608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9885
  2.8712  2.8712  2.5257  2.5257  2.1530  2.1530  1.6677  1.6677  1.8904  1.8904
  1.7119  1.7119  1.0617  1.0617  0.4855  1.3507  1.2121  1.2121  1.1943  0.9227
  0.9227  0.9555  0.9555  0.7067  0.7067  0.6096  0.6096  0.5533  0.5533  0.1546
  0.2390  0.2390  0.4960  0.3782  0.3782  0.3138  0.3138  0.2154  0.0217  0.0110
  0.0110  0.0047  0.0002  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01139212
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.04373473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09982087
  PAW double counting   =     21635.26331180   -21685.16366425
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.71967303
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44549975 eV

  energy without entropy =     -476.44549975  energy(sigma->0) =     -476.44549975


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




--------------------------------------- Iteration      1( 451)  ---------------------------------------


    POTLOK:  cpu time      1.8971: real time      1.9064
    SETDIJ:  cpu time      0.0252: real time      0.0253
     EDDAV:  cpu time     95.5390: real time     96.2941
 BZINTS: Fermi energy:   -4.488023;  240.000000 electrons
         Band energy:-0.294073E+04;  BLOECHL correction:   -0.002567
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.6039: real time      6.6515
    MIXING:  cpu time      0.2573: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    104.3387: real time    105.1522

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.3669595E-04  (-0.4216718E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631610 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251607     -0.701023 electrons x Angstroem
 Tr[quadrupol]     -3061.005434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126128 eV
 added-field ion interaction         26.504537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53532E-01    rms(broyden)= 0.53531E-01
  rms(prec ) = 0.55092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0836
  3.7099  3.7099  2.4193  2.4193  2.5916  1.9966  1.9966  2.0546  2.0546  1.9098
  1.6450  1.6450  1.4278  1.2950  1.2950  0.7100  0.7100  0.9717  0.9246  0.9246
  0.8348  0.8348  0.7608  0.6430  0.6430  0.5976  0.5389  0.3933  0.3933  0.2086
  0.2086  0.1466  0.1466  0.2763  0.2763  0.0109  0.0109  0.0053  0.0010  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.00701820
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.03171277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09983993
  PAW double counting   =     21635.25727914   -21685.15764479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.72736361
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44553645 eV

  energy without entropy =     -476.44553645  energy(sigma->0) =     -476.44553645


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




--------------------------------------- Iteration      1( 452)  ---------------------------------------


    POTLOK:  cpu time      1.8967: real time      1.9063
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time     93.5408: real time     94.2809
 BZINTS: Fermi energy:   -4.487979;  240.000000 electrons
         Band energy:-0.294074E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.5803: real time      6.6202
    MIXING:  cpu time      0.2481: real time      0.2496
    --------------------------------------------
      LOOP:  cpu time    102.2979: real time    103.0891

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.2374627E-02  (-0.7685857E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252584     -0.701570 electrons x Angstroem
 Tr[quadrupol]     -3060.887003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126325 eV
 added-field ion interaction         26.525225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25159E-01    rms(broyden)= 0.25156E-01
  rms(prec ) = 0.28115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1078
  3.6348  3.6348  2.5437  2.5437  2.7690  2.5836  2.2052  2.0009  2.0009  1.8356
  1.6022  1.6022  1.5851  1.2692  1.2692  1.4170  0.7401  0.7401  0.9740  0.9335
  0.9335  0.7768  0.7768  0.5950  0.5950  0.5949  0.5949  0.5440  0.4431  0.4431
  0.2417  0.2417  0.1313  0.1313  0.2629  0.1982  0.0105  0.0105  0.0054  0.0050
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.02750888
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.03775816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10006263
  PAW double counting   =     21635.26563532   -21685.16587159
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.73978636
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44316182 eV

  energy without entropy =     -476.44316182  energy(sigma->0) =     -476.44316182


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




--------------------------------------- Iteration      1( 453)  ---------------------------------------


    POTLOK:  cpu time      1.8945: real time      1.9042
    SETDIJ:  cpu time      0.0221: real time      0.0221
     EDDAV:  cpu time    101.1421: real time    101.9375
 BZINTS: Fermi energy:   -4.488299;  240.000000 electrons
         Band energy:-0.294068E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      6.5490: real time      6.5895
    MIXING:  cpu time      0.2563: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    109.8721: real time    110.7191

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1086854E-03  (-0.7325367E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251359     -0.700884 electrons x Angstroem
 Tr[quadrupol]     -3060.728876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126078 eV
 added-field ion interaction         26.499277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25494E-01    rms(broyden)= 0.25494E-01
  rms(prec ) = 0.28430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1109
  3.5195  3.4572  3.4572  2.7079  2.7079  2.5729  2.2188  1.8798  1.8798  1.8904
  1.8904  1.5643  1.5643  1.4380  1.1701  1.1701  1.0268  0.9883  0.9883  0.6767
  0.6767  0.7897  0.7897  0.6101  0.6101  0.6484  0.6484  0.5282  0.5282  0.5376
  0.2611  0.2611  0.3311  0.2215  0.2215  0.0941  0.0941  0.0106  0.0104  0.0104
  0.0037  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.00180839
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07224095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10041933
  PAW double counting   =     21635.29596125   -21685.19619521
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.67985342
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44305313 eV

  energy without entropy =     -476.44305313  energy(sigma->0) =     -476.44305313


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




--------------------------------------- Iteration      1( 454)  ---------------------------------------


    POTLOK:  cpu time      1.8960: real time      1.9054
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time     88.2078: real time     89.1733
 BZINTS: Fermi energy:   -4.488218;  240.000000 electrons
         Band energy:-0.294070E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      6.5844: real time      6.6237
    MIXING:  cpu time      0.2716: real time      0.2733
    --------------------------------------------
      LOOP:  cpu time     96.9914: real time     98.0075

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.2635639E-04  (-0.6092499E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251723     -0.701088 electrons x Angstroem
 Tr[quadrupol]     -3060.782373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126151 eV
 added-field ion interaction         26.506975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25304E-01    rms(broyden)= 0.25304E-01
  rms(prec ) = 0.28256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1113
  3.4765  3.4765  2.7046  2.7046  2.8593  2.8593  2.3915  1.9770  1.9770  1.9361
  1.9361  1.6516  1.6516  1.4357  1.2538  1.2538  1.0021  1.0021  0.9165  0.7136
  0.7136  0.7891  0.7891  0.5773  0.5773  0.6105  0.6105  0.6296  0.6296  0.2892
  0.2892  0.5922  0.4057  0.4057  0.2367  0.2367  0.0945  0.0945  0.0098  0.0113
  0.0113  0.0040  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.00943294
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.05659296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10026506
  PAW double counting   =     21635.27979589   -21685.18004791
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.70297997
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44307949 eV

  energy without entropy =     -476.44307949  energy(sigma->0) =     -476.44307949


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




--------------------------------------- Iteration      1( 455)  ---------------------------------------


    POTLOK:  cpu time      1.8955: real time      1.9069
    SETDIJ:  cpu time      0.0240: real time      0.0240
     EDDAV:  cpu time     94.4821: real time     95.2166
 BZINTS: Fermi energy:   -4.487847;  240.000000 electrons
         Band energy:-0.294070E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.5548: real time      6.5923
    MIXING:  cpu time      0.2770: real time      0.2788
    --------------------------------------------
      LOOP:  cpu time    103.2414: real time    104.0267

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.6818453E-05  (-0.8066863E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251769     -0.701114 electrons x Angstroem
 Tr[quadrupol]     -3060.783976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126161 eV
 added-field ion interaction         26.507961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25313E-01    rms(broyden)= 0.25313E-01
  rms(prec ) = 0.28264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1014
  3.5129  3.5129  2.5481  2.5481  2.8310  2.8310  2.5367  2.0675  2.0675  1.8889
  1.8889  1.7250  1.7250  1.3399  1.3399  1.3404  0.6584  0.6584  0.9997  0.9997
  0.8844  0.8029  0.8029  0.7107  0.7107  0.6301  0.6301  0.6574  0.6106  0.6106
  0.3337  0.3337  0.4182  0.4182  0.0897  0.2371  0.2371  0.1333  0.1333  0.0437
  0.0056  0.0045  0.0011  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01040929
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.05938111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10026381
  PAW double counting   =     21635.27937080   -21685.17961562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.70118095
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44308631 eV

  energy without entropy =     -476.44308631  energy(sigma->0) =     -476.44308631


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




--------------------------------------- Iteration      1( 456)  ---------------------------------------


    POTLOK:  cpu time      1.8977: real time      1.9085
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     85.1982: real time     85.8752
 BZINTS: Fermi energy:   -4.487774;  240.000000 electrons
         Band energy:-0.294069E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5778: real time      6.6200
    MIXING:  cpu time      0.2554: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time     93.9551: real time     94.6867

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.8951942E-05  (-0.1998452E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0595288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251958     -0.701219 electrons x Angstroem
 Tr[quadrupol]     -3060.808662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126199 eV
 added-field ion interaction         26.511959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25265E-01    rms(broyden)= 0.25265E-01
  rms(prec ) = 0.28218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1872
  3.8939  3.6429  3.6429  2.7072  2.7072  2.2661  2.2661  2.2074  2.2074  1.8837
  1.8837  1.1975  1.1975  1.4151  1.2076  1.2076  1.2378  0.8454  0.8454  0.9200
  0.9200  1.0174  0.6477  0.6477  0.1788  0.1788  0.7241  0.7241  0.4807  0.4807
  0.6433  0.4251  0.4251  0.4613  0.0680  0.0680  0.0094  0.0017  0.0003  0.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.01436922
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07125438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10013095
  PAW double counting   =     21635.29735267   -21685.19750720
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.69323399
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44309526 eV

  energy without entropy =     -476.44309526  energy(sigma->0) =     -476.44309526


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




--------------------------------------- Iteration      1( 457)  ---------------------------------------


    POTLOK:  cpu time      1.9003: real time      1.9097
    SETDIJ:  cpu time      0.0294: real time      0.0295
     EDDAV:  cpu time    102.1032: real time    102.9252
 BZINTS: Fermi energy:   -4.483110;  240.000000 electrons
         Band energy:-0.294069E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      6.5508: real time      6.5893
    MIXING:  cpu time      0.2479: real time      0.2492
    --------------------------------------------
      LOOP:  cpu time    110.8389: real time    111.7102

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.8529772E-03  (-0.2715866E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0593868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256080     -0.703528 electrons x Angstroem
 Tr[quadrupol]     -3060.847247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127031 eV
 added-field ion interaction         26.599247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27350E-01    rms(broyden)= 0.27350E-01
  rms(prec ) = 0.30099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1959
  3.8906  3.7716  3.7716  2.3162  2.3162  2.6838  2.6838  2.2007  2.2007  1.7572
  1.2986  1.2986  1.5429  1.5429  1.4871  1.4871  0.8975  0.8975  1.0927  1.0927
  0.9109  0.9109  0.6414  0.6414  0.7980  0.7980  0.7092  0.6424  0.6424  0.4355
  0.4355  0.1689  0.1689  0.4318  0.2597  0.1607  0.0182  0.0182  0.0070  0.0002
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.10082542
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.16207732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10004249
  PAW double counting   =     21635.31372347   -21685.21349174
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.69001802
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44394824 eV

  energy without entropy =     -476.44394824  energy(sigma->0) =     -476.44394824


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




--------------------------------------- Iteration      1( 458)  ---------------------------------------


    POTLOK:  cpu time      1.8989: real time      1.9101
    SETDIJ:  cpu time      0.0249: real time      0.0250
     EDDAV:  cpu time    116.5339: real time    117.4878
 BZINTS: Fermi energy:   -4.482264;  240.000000 electrons
         Band energy:-0.294080E+04;  BLOECHL correction:   -0.003651
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6186: real time      6.6644
    MIXING:  cpu time      0.2553: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    125.3482: real time    126.3605

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.5454081E-02  (-0.2455712E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0531060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262975     -0.707390 electrons x Angstroem
 Tr[quadrupol]     -3061.438135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128430 eV
 added-field ion interaction         26.745268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32701E-01    rms(broyden)= 0.32701E-01
  rms(prec ) = 0.40921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2010
  4.0142  3.8998  3.8998  2.4279  2.4279  2.6817  2.6817  2.2482  2.2482  1.9361
  1.5605  1.5605  1.4055  1.4055  1.3540  1.3540  0.9029  0.9029  0.7766  0.7766
  1.0258  1.0258  0.8220  0.8220  0.8095  0.8095  0.7539  0.5982  0.5982  0.5227
  0.5227  0.3973  0.3973  0.4201  0.1516  0.1516  0.0696  0.0696  0.0040  0.0045
  0.0009  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.24544776
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.19862907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09873792
  PAW double counting   =     21635.20037762   -21685.09982557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.80255844
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44940232 eV

  energy without entropy =     -476.44940232  energy(sigma->0) =     -476.44940232


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




--------------------------------------- Iteration      1( 459)  ---------------------------------------


    POTLOK:  cpu time      1.8987: real time      1.9081
    SETDIJ:  cpu time      0.0235: real time      0.0236
     EDDAV:  cpu time    116.7495: real time    117.7045
 BZINTS: Fermi energy:   -4.487845;  240.000000 electrons
         Band energy:-0.294067E+04;  BLOECHL correction:   -0.003226
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.5926: real time      6.6300
    MIXING:  cpu time      0.2668: real time      0.2682
    --------------------------------------------
      LOOP:  cpu time    125.5478: real time    126.5512

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2650283E-02  (-0.2941438E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0617578 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257045     -0.704069 electrons x Angstroem
 Tr[quadrupol]     -3061.193425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127226 eV
 added-field ion interaction         26.619691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27181E-01    rms(broyden)= 0.27181E-01
  rms(prec ) = 0.27408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1924
  4.0081  3.8890  3.8890  2.3682  2.3682  2.6938  2.6938  2.2186  2.1861  2.1861
  1.4217  1.4217  1.5423  1.5423  1.3305  1.3305  1.2519  0.6673  0.6673  0.7895
  0.7895  0.8849  0.8849  0.9475  0.9475  0.9582  0.7526  0.7526  0.5697  0.5697
  0.6350  0.4942  0.4942  0.2836  0.2836  0.1502  0.1502  0.2170  0.0360  0.0033
  0.0033  0.0006  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.12107365
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.20423258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09932025
  PAW double counting   =     21635.29000269   -21685.18967412
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.67028939
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44675204 eV

  energy without entropy =     -476.44675204  energy(sigma->0) =     -476.44675204


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




--------------------------------------- Iteration      1( 460)  ---------------------------------------


    POTLOK:  cpu time      1.8944: real time      1.9037
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    110.6899: real time    111.5583
 BZINTS: Fermi energy:   -4.488273;  240.000000 electrons
         Band energy:-0.294083E+04;  BLOECHL correction:   -0.003621
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.6511: real time      6.6915
    MIXING:  cpu time      0.2743: real time      0.2758
    --------------------------------------------
      LOOP:  cpu time    119.5491: real time    120.4689

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.5911594E-03  (-0.1878839E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0616064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260915     -0.706236 electrons x Angstroem
 Tr[quadrupol]     -3061.675427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128011 eV
 added-field ion interaction         26.701644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25748E-01    rms(broyden)= 0.25748E-01
  rms(prec ) = 0.25922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1858
  4.0094  3.9224  3.9224  2.3711  2.3711  2.7030  2.7030  2.2042  2.1830  2.1830
  1.3619  1.3619  1.5610  1.5610  1.3356  1.2980  1.2980  1.1309  1.0466  1.0466
  0.7057  0.7057  0.7893  0.7893  0.9389  0.9389  0.7097  0.7097  0.6350  0.5412
  0.5412  0.5079  0.5079  0.3975  0.3975  0.3646  0.1343  0.1343  0.1063  0.0390
  0.0034  0.0005  0.0025  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.20224161
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.12064326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09850816
  PAW double counting   =     21635.20652806   -21685.10643235
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.83459287
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44734320 eV

  energy without entropy =     -476.44734320  energy(sigma->0) =     -476.44734320


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




--------------------------------------- Iteration      1( 461)  ---------------------------------------


    POTLOK:  cpu time      1.8946: real time      1.9042
    SETDIJ:  cpu time      0.0208: real time      0.0208
     EDDAV:  cpu time    107.3915: real time    108.2751
 BZINTS: Fermi energy:   -4.489163;  240.000000 electrons
         Band energy:-0.294086E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.5462: real time      6.5926
    MIXING:  cpu time      0.2624: real time      0.2638
    --------------------------------------------
      LOOP:  cpu time    116.1234: real time    117.0645

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.3481554E-02  (-0.1469016E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0577535 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261324     -0.706466 electrons x Angstroem
 Tr[quadrupol]     -3061.766281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128094 eV
 added-field ion interaction         26.710305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26601E-01    rms(broyden)= 0.26601E-01
  rms(prec ) = 0.29376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2356
  4.6819  3.3766  3.2065  3.2065  2.9460  2.2781  2.2781  2.3149  2.3149  1.6636
  1.6636  1.4826  1.4826  1.2501  1.2501  1.2762  1.2762  0.5320  0.5320  0.8661
  0.8661  1.0711  1.0711  1.0732  0.7086  0.7086  0.7827  0.1759  0.1759  0.5517
  0.5517  0.5473  0.5473  0.3967  0.1533  0.1533  0.0040  0.0040  0.0004  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.21081983
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.10299622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.09823679
  PAW double counting   =     21635.19866798   -21685.09860205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.85703544
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44386164 eV

  energy without entropy =     -476.44386164  energy(sigma->0) =     -476.44386164


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




--------------------------------------- Iteration      1( 462)  ---------------------------------------


    POTLOK:  cpu time      1.8424: real time      1.8519
    SETDIJ:  cpu time      0.0221: real time      0.0222
     EDDAV:  cpu time    123.1733: real time    124.1892
 BZINTS: Fermi energy:   -4.472479;  240.000000 electrons
         Band energy:-0.294000E+04;  BLOECHL correction:   -0.002371
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.6014: real time      6.6599
    MIXING:  cpu time      0.2468: real time      0.2483
    --------------------------------------------
      LOOP:  cpu time    131.9028: real time    132.9882

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.4518639E-02  (-0.1926936E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0614964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246015     -0.697891 electrons x Angstroem
 Tr[quadrupol]     -3058.568695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125003 eV
 added-field ion interaction         26.386117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95109E-01    rms(broyden)= 0.95108E-01
  rms(prec ) = 0.95942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2422
  4.4376  4.4376  3.1996  3.1996  3.1904  2.4750  2.4750  2.1157  2.1157  1.6978
  1.6978  1.7249  1.2389  1.2389  1.3086  1.3086  1.2348  1.2348  1.1071  1.1071
  0.5020  0.5020  0.6618  0.6618  0.7862  0.7487  0.7487  0.6883  0.6883  0.1978
  0.1978  0.5585  0.4779  0.4779  0.2669  0.1038  0.1038  0.0055  0.0039  0.0007
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.88972236
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.64727318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10556678
  PAW double counting   =     21635.70881185   -21685.60757160
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.00468396
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44838028 eV

  energy without entropy =     -476.44838028  energy(sigma->0) =     -476.44838028


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




--------------------------------------- Iteration      1( 463)  ---------------------------------------


    POTLOK:  cpu time      1.8488: real time      1.8592
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time    118.2156: real time    119.1692
 BZINTS: Fermi energy:   -4.478718;  240.000000 electrons
         Band energy:-0.294010E+04;  BLOECHL correction:   -0.002653
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      6.5909: real time      6.6291
    MIXING:  cpu time      0.2588: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    126.9516: real time    127.9554

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.5338091E-03  (-0.8803375E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0617733 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249620     -0.699910 electrons x Angstroem
 Tr[quadrupol]     -3059.415133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125728 eV
 added-field ion interaction         26.462445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92961E-01    rms(broyden)= 0.92961E-01
  rms(prec ) = 0.93749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2421
  4.5169  4.5169  3.3381  3.1189  3.1189  2.4530  2.4530  2.1620  2.1620  1.8335
  1.8335  0.5614  0.5614  1.3350  1.3350  0.6476  0.6476  1.4235  1.3326  1.3326
  1.1650  1.1650  1.0862  1.0862  0.9077  0.9077  0.6821  0.6821  0.6490  0.6490
  0.6571  0.1101  0.1101  0.1259  0.1259  0.0112  0.0023  0.0023  0.0004  0.4752
  0.4574  0.4253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96532658
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.62591178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10397022
  PAW double counting   =     21635.63042118   -21685.52926717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.09943297
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44784647 eV

  energy without entropy =     -476.44784647  energy(sigma->0) =     -476.44784647


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




--------------------------------------- Iteration      1( 464)  ---------------------------------------


    POTLOK:  cpu time      1.8563: real time      1.8653
    SETDIJ:  cpu time      0.0161: real time      0.0161
     EDDAV:  cpu time    113.6498: real time    114.5469
 BZINTS: Fermi energy:   -4.480853;  240.000000 electrons
         Band energy:-0.294023E+04;  BLOECHL correction:   -0.002713
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.6025: real time      6.6412
    MIXING:  cpu time      0.2678: real time      0.2695
    --------------------------------------------
      LOOP:  cpu time    122.4087: real time    123.3552

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.4388556E-04  (-0.2123118E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0617478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249379     -0.699775 electrons x Angstroem
 Tr[quadrupol]     -3059.591925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125679 eV
 added-field ion interaction         26.457351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93247E-01    rms(broyden)= 0.93247E-01
  rms(prec ) = 0.94041E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2369
  4.4441  4.4441  3.3800  3.1240  3.1240  2.4328  2.4328  2.1929  2.1929  1.8438
  1.8438  1.3261  1.3261  0.6910  0.6910  0.8441  0.8441  1.4617  1.2005  1.2005
  1.1565  1.1565  1.1460  1.1460  0.9969  0.9969  0.1649  0.1649  0.0984  0.0984
  0.0111  0.0025  0.0025  0.0004  0.7463  0.7463  0.2467  0.5684  0.5684  0.6324
  0.5272  0.5272  0.4409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96028061
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.49291962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10388637
  PAW double counting   =     21635.79912827   -21685.69842638
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.22688707
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44789036 eV

  energy without entropy =     -476.44789036  energy(sigma->0) =     -476.44789036


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




--------------------------------------- Iteration      1( 465)  ---------------------------------------


    POTLOK:  cpu time      1.8563: real time      1.8667
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time    129.9779: real time    130.9707
 BZINTS: Fermi energy:   -4.487192;  240.000000 electrons
         Band energy:-0.294018E+04;  BLOECHL correction:   -0.004046
       DOS:  cpu time      0.0160: real time      0.0161
    CHARGE:  cpu time      6.5956: real time      6.6367
    MIXING:  cpu time      0.2772: real time      0.2786
    --------------------------------------------
      LOOP:  cpu time    138.7441: real time    139.7899

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.6575488E-03  (-0.3224340E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0667268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244109     -0.696823 electrons x Angstroem
 Tr[quadrupol]     -3059.780114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124621 eV
 added-field ion interaction         26.345748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74491E-01    rms(broyden)= 0.74491E-01
  rms(prec ) = 0.76854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2409
  4.4126  4.4126  3.3258  3.1777  3.1777  2.4213  2.4213  2.2703  2.2703  1.7761
  1.7761  1.2495  1.2495  1.3832  1.3832  1.0276  1.0276  0.6914  0.6914  1.3963
  1.3275  1.1070  1.1070  1.1597  1.0692  1.0692  0.7666  0.7666  0.2622  0.2622
  0.6584  0.6584  0.5430  0.5430  0.4109  0.4109  0.4763  0.2213  0.1127  0.1127
  0.0084  0.0023  0.0023  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.84973574
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.42650604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10509452
  PAW double counting   =     21636.22423938   -21686.12408984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.18406913
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44854791 eV

  energy without entropy =     -476.44854791  energy(sigma->0) =     -476.44854791


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




--------------------------------------- Iteration      1( 466)  ---------------------------------------


    POTLOK:  cpu time      1.8777: real time      1.8873
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    120.9726: real time    121.9778
 BZINTS: Fermi energy:   -4.495938;  240.000000 electrons
         Band energy:-0.294019E+04;  BLOECHL correction:   -0.004689
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.6360: real time      6.6771
    MIXING:  cpu time      0.2578: real time      0.2592
    --------------------------------------------
      LOOP:  cpu time    129.7827: real time    130.8401

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1947804E-02  ( 0.1183276E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0665596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247296     -0.698608 electrons x Angstroem
 Tr[quadrupol]     -3060.701530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125260 eV
 added-field ion interaction         26.413227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73448E-01    rms(broyden)= 0.73448E-01
  rms(prec ) = 0.75602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2325
  4.8197  4.0762  3.2144  3.2144  2.7956  2.4321  2.4321  1.9840  1.9533  1.9533
  1.6000  1.6000  1.3030  1.3030  0.3872  0.5135  0.5135  1.1049  1.1049  1.1999
  1.1322  1.1322  0.7730  0.7730  0.8713  0.8713  0.8290  0.1798  0.1798  0.6123
  0.6123  0.5796  0.3817  0.3817  0.4012  0.0694  0.0125  0.0031  0.0013  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.91657569
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.49032477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10405154
  PAW double counting   =     21636.43342914   -21686.33308349
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.18819128
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45049571 eV

  energy without entropy =     -476.45049571  energy(sigma->0) =     -476.45049571


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




--------------------------------------- Iteration      1( 467)  ---------------------------------------


    POTLOK:  cpu time      1.8872: real time      1.8974
    SETDIJ:  cpu time      0.0229: real time      0.0230
     EDDAV:  cpu time    122.4393: real time    123.4224
 BZINTS: Fermi energy:   -4.502641;  240.000000 electrons
         Band energy:-0.294018E+04;  BLOECHL correction:   -0.003781
       DOS:  cpu time      0.0153: real time      0.0153
    CHARGE:  cpu time      6.5971: real time      6.6368
    MIXING:  cpu time      0.2480: real time      0.2494
    --------------------------------------------
      LOOP:  cpu time    131.2097: real time    132.2444

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.8844621E-03  (-0.3079380E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0745108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249797     -0.700009 electrons x Angstroem
 Tr[quadrupol]     -3061.448796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125763 eV
 added-field ion interaction         26.466201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76685E-01    rms(broyden)= 0.76685E-01
  rms(prec ) = 0.93780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2078
  4.8418  4.1413  3.2022  3.2022  2.7590  2.4083  2.4083  2.0582  2.0582  1.6335
  1.6335  1.2778  1.2778  1.5759  0.5165  0.5165  1.2054  1.2054  1.1756  1.0885
  1.0885  0.9394  0.9394  0.8008  0.8008  0.3856  0.3856  0.8039  0.6321  0.6321
  0.5328  0.4439  0.4439  0.1840  0.1171  0.1171  0.0730  0.0112  0.0001  0.0011
  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.96904635
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.54850634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10265824
  PAW double counting   =     21636.33227228   -21686.23178693
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.18211124
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45138017 eV

  energy without entropy =     -476.45138017  energy(sigma->0) =     -476.45138017


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




--------------------------------------- Iteration      1( 468)  ---------------------------------------


    POTLOK:  cpu time      1.8900: real time      1.9036
    SETDIJ:  cpu time      0.0233: real time      0.0234
     EDDAV:  cpu time    120.3569: real time    121.2833
 BZINTS: Fermi energy:   -4.505375;  240.000000 electrons
         Band energy:-0.294018E+04;  BLOECHL correction:   -0.003294
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6098: real time      6.6746
    MIXING:  cpu time      0.2600: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    129.1567: real time    130.1634

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.4325956E-03  (-0.1134652E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0744601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248741     -0.699418 electrons x Angstroem
 Tr[quadrupol]     -3061.492913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125551 eV
 added-field ion interaction         26.443840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76136E-01    rms(broyden)= 0.76136E-01
  rms(prec ) = 0.93128E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2026
  4.8678  4.2207  3.1402  3.1402  2.8103  2.4768  2.4768  1.9737  1.9737  1.6501
  1.6501  1.3851  1.3851  1.7238  0.6476  0.6476  1.2101  1.0774  1.0774  1.0653
  1.0653  0.6044  0.6044  0.9432  0.7670  0.7670  0.8058  0.8058  0.6006  0.6006
  0.6043  0.4256  0.4256  0.2184  0.2184  0.2541  0.0942  0.0942  0.0083  0.0002
  0.0016  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.94689791
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.52881349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10265033
  PAW double counting   =     21636.30089724   -21686.20056674
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.17992550
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45181277 eV

  energy without entropy =     -476.45181277  energy(sigma->0) =     -476.45181277


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




--------------------------------------- Iteration      1( 469)  ---------------------------------------


    POTLOK:  cpu time      1.8869: real time      1.8967
    SETDIJ:  cpu time      0.0315: real time      0.0315
     EDDAV:  cpu time    112.8671: real time    113.7848
 BZINTS: Fermi energy:   -4.508136;  240.000000 electrons
         Band energy:-0.294009E+04;  BLOECHL correction:   -0.003048
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      6.5791: real time      6.6184
    MIXING:  cpu time      0.2665: real time      0.2678
    --------------------------------------------
      LOOP:  cpu time    121.6476: real time    122.6159

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3963485E-03  (-0.5787625E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0743876 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.242940     -0.696169 electrons x Angstroem
 Tr[quadrupol]     -3060.918431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124387 eV
 added-field ion interaction         26.320998 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75803E-01    rms(broyden)= 0.75803E-01
  rms(prec ) = 0.92668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2359
  4.5250  4.5250  3.0269  3.0269  2.7787  2.6025  2.6025  2.1747  2.1747  2.1106
  2.1106  1.5312  1.5312  0.6510  0.6510  1.5528  0.8685  0.8685  1.0854  1.0854
  1.2098  0.7988  0.7988  1.0379  1.0379  0.9007  0.9007  0.9000  0.6383  0.6383
  0.4966  0.4966  0.5157  0.4023  0.2150  0.2150  0.2705  0.0879  0.0879  0.0000
  0.0020  0.0020  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.82522016
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.49624671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10449593
  PAW double counting   =     21636.02342309   -21685.92318746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.09296160
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45220912 eV

  energy without entropy =     -476.45220912  energy(sigma->0) =     -476.45220912


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




--------------------------------------- Iteration      1( 470)  ---------------------------------------


    POTLOK:  cpu time      1.8778: real time      1.8869
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time    118.2392: real time    119.1567
 BZINTS: Fermi energy:   -4.510351;  240.000000 electrons
         Band energy:-0.294011E+04;  BLOECHL correction:   -0.002955
       DOS:  cpu time      0.0156: real time      0.0157
    CHARGE:  cpu time      6.6155: real time      6.6617
    MIXING:  cpu time      0.2753: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time    127.0465: real time    128.0211

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.7080888E-03  (-0.3931803E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0743192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.234777     -0.691597 electrons x Angstroem
 Tr[quadrupol]     -3060.153181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122759 eV
 added-field ion interaction         26.148132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74340E-01    rms(broyden)= 0.74340E-01
  rms(prec ) = 0.91331E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2532
  4.4780  4.4780  2.6737  2.6737  3.2121  3.0212  2.7372  2.4488  2.2297  2.2297
  1.9016  1.5172  1.5172  0.6440  0.6440  1.4798  1.0291  1.0291  1.2135  1.2135
  1.2095  1.0723  1.0723  0.9241  0.9241  1.0143  1.0143  0.7908  0.6176  0.6176
  0.6369  0.5924  0.5924  0.4652  0.4407  0.2158  0.2158  0.1765  0.0832  0.0832
  0.0000  0.0024  0.0033  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.65398272
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.31283892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10626235
  PAW double counting   =     21635.45018993   -21685.35004837
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.10609620
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45150103 eV

  energy without entropy =     -476.45150103  energy(sigma->0) =     -476.45150103


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




--------------------------------------- Iteration      1( 471)  ---------------------------------------


    POTLOK:  cpu time      1.8600: real time      1.8706
    SETDIJ:  cpu time      0.0221: real time      0.0221
     EDDAV:  cpu time    126.5705: real time    127.6816
 BZINTS: Fermi energy:   -4.502301;  240.000000 electrons
         Band energy:-0.294024E+04;  BLOECHL correction:   -0.004203
       DOS:  cpu time      0.0159: real time      0.0159
    CHARGE:  cpu time      6.5733: real time      6.6151
    MIXING:  cpu time      0.2527: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time    135.2945: real time    136.4654

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.2929337E-02  (-0.3237985E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0742840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233407     -0.690829 electrons x Angstroem
 Tr[quadrupol]     -3059.674227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122486 eV
 added-field ion interaction         26.119108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74253E-01    rms(broyden)= 0.74253E-01
  rms(prec ) = 0.91753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3118
  5.7533  4.0266  4.0266  3.3775  3.0530  3.0530  2.7010  2.5551  1.8209  1.8209
  1.3019  1.3019  1.5848  1.5190  1.5190  0.3857  1.0835  1.0835  1.1223  1.0317
  1.0317  0.5935  0.5935  0.2984  0.2984  0.0782  0.0782  0.0042  0.0042  0.0001
  0.0115  0.1594  0.7757  0.7757  0.7191  0.6006  0.6006  0.5439  0.5439  0.6396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.62523061
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.14241387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10633802
  PAW double counting   =     21635.28859747   -21685.18866943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.24470196
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44857169 eV

  energy without entropy =     -476.44857169  energy(sigma->0) =     -476.44857169


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




--------------------------------------- Iteration      1( 472)  ---------------------------------------


    POTLOK:  cpu time      1.9009: real time      1.9208
    SETDIJ:  cpu time      0.0171: real time      0.0171
     EDDAV:  cpu time    126.1631: real time    127.2035
 BZINTS: Fermi energy:   -4.487278;  240.000000 electrons
         Band energy:-0.294064E+04;  BLOECHL correction:   -0.003890
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6504: real time      6.6908
    MIXING:  cpu time      0.2511: real time      0.2525
    --------------------------------------------
      LOOP:  cpu time    134.9990: real time    136.1013

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.1465622E-02  (-0.9324762E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0626833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248723     -0.699408 electrons x Angstroem
 Tr[quadrupol]     -3060.702394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125547 eV
 added-field ion interaction         26.443467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31428E-01    rms(broyden)= 0.31427E-01
  rms(prec ) = 0.31997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3062
  5.6081  4.0404  4.0404  3.6564  2.9730  2.9730  2.6992  2.5393  1.8325  1.8325
  1.3268  1.3268  0.3306  1.4453  1.4453  1.3709  1.3709  1.2956  1.2956  0.2403
  0.6518  0.6518  1.0484  1.0484  0.0742  0.0742  0.0103  0.0103  0.0001  0.0011
  0.1494  0.2686  0.7569  0.7569  0.7976  0.6318  0.6318  0.5553  0.5553  0.5228
  0.7143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.94652822
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06421026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10217892
  PAW double counting   =     21635.29266256   -21685.19247162
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.63884136
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44710607 eV

  energy without entropy =     -476.44710607  energy(sigma->0) =     -476.44710607


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




--------------------------------------- Iteration      1( 473)  ---------------------------------------


    POTLOK:  cpu time      1.8879: real time      1.8976
    SETDIJ:  cpu time      0.0297: real time      0.0298
     EDDAV:  cpu time    120.7244: real time    121.6566
 BZINTS: Fermi energy:   -4.487020;  240.000000 electrons
         Band energy:-0.294041E+04;  BLOECHL correction:   -0.003834
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.5878: real time      6.6453
    MIXING:  cpu time      0.2569: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    129.5034: real time    130.5046

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1292392E-02  (-0.1139647E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0639760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254434     -0.702606 electrons x Angstroem
 Tr[quadrupol]     -3061.026547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126698 eV
 added-field ion interaction         26.564394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78287E-01    rms(broyden)= 0.78286E-01
  rms(prec ) = 0.78906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3084
  6.0893  4.1451  4.1451  3.6631  2.9150  2.9150  2.7419  2.5574  1.8834  1.8834
  1.3941  1.3941  0.4586  0.4586  1.5259  1.3980  1.3980  1.2724  1.2724  0.6505
  0.6505  1.1324  1.0390  1.0390  0.0909  0.0909  0.0009  0.0009  0.0030  0.0093
  0.1756  0.1756  0.2790  0.7317  0.7317  0.6591  0.6591  0.5577  0.5577  0.8122
  0.6349  0.7592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.06630469
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.41871368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10179054
  PAW double counting   =     21635.78852682   -21685.68791152
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.40544278
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44839846 eV

  energy without entropy =     -476.44839846  energy(sigma->0) =     -476.44839846


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




--------------------------------------- Iteration      1( 474)  ---------------------------------------


    POTLOK:  cpu time      1.8965: real time      1.9082
    SETDIJ:  cpu time      0.0213: real time      0.0214
     EDDAV:  cpu time    107.7743: real time    108.6062
 BZINTS: Fermi energy:   -4.488516;  240.000000 electrons
         Band energy:-0.294045E+04;  BLOECHL correction:   -0.003469
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6148: real time      6.6556
    MIXING:  cpu time      0.2568: real time      0.2703
    --------------------------------------------
      LOOP:  cpu time    116.5803: real time    117.4784

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.4722037E-03  (-0.4007013E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0625620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254952     -0.702896 electrons x Angstroem
 Tr[quadrupol]     -3061.209599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126803 eV
 added-field ion interaction         26.575364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78900E-01    rms(broyden)= 0.78900E-01
  rms(prec ) = 0.79945E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3238
  6.3426  4.1845  4.1845  3.6385  2.8524  2.8524  2.8428  2.6933  1.9016  1.9016
  1.7655  1.7655  1.4399  1.4399  0.9683  0.9683  0.4049  0.4049  1.1347  1.1347
  0.6069  0.6069  1.1467  1.0264  1.0264  1.0189  0.8523  0.8523  0.7273  0.7273
  0.7547  0.5637  0.5637  0.5751  0.5263  0.2442  0.1273  0.1273  0.0018  0.0018
  0.0036  0.0101  0.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.07717034
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.38842345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10104501
  PAW double counting   =     21635.67834269   -21685.57759460
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.44551371
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44792626 eV

  energy without entropy =     -476.44792626  energy(sigma->0) =     -476.44792626


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




--------------------------------------- Iteration      1( 475)  ---------------------------------------


    POTLOK:  cpu time      1.8919: real time      1.9065
    SETDIJ:  cpu time      0.0227: real time      0.0228
     EDDAV:  cpu time    108.2340: real time    109.0671
 BZINTS: Fermi energy:   -4.486809;  240.000000 electrons
         Band energy:-0.294048E+04;  BLOECHL correction:   -0.004305
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.6041: real time      6.6430
    MIXING:  cpu time      0.2766: real time      0.2780
    --------------------------------------------
      LOOP:  cpu time    117.0458: real time    117.9341

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.1753684E-02  (-0.1372221E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0598064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257111     -0.704106 electrons x Angstroem
 Tr[quadrupol]     -3061.268344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127240 eV
 added-field ion interaction         26.621086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88874E-01    rms(broyden)= 0.88874E-01
  rms(prec ) = 0.90413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3284
  7.3232  4.2717  4.2717  3.7260  2.7409  2.7409  2.9278  2.6933  1.9098  1.9098
  1.4420  1.4420  1.7007  1.7007  0.9508  0.9508  0.5170  0.5170  1.3898  1.1427
  1.1427  1.0651  1.0651  0.6342  0.6342  1.0305  0.8812  0.8812  0.6960  0.6960
  0.6807  0.5574  0.5574  0.5176  0.4472  0.2196  0.2196  0.1043  0.0662  0.0662
  0.0100  0.0043  0.0001  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.12245543
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.40439553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10096867
  PAW double counting   =     21635.63743453   -21685.53662056
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.47656994
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44967994 eV

  energy without entropy =     -476.44967994  energy(sigma->0) =     -476.44967994


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




--------------------------------------- Iteration      1( 476)  ---------------------------------------


    POTLOK:  cpu time      1.8973: real time      1.9068
    SETDIJ:  cpu time      0.0252: real time      0.0253
     EDDAV:  cpu time    113.8017: real time    114.6855
 BZINTS: Fermi energy:   -4.484794;  240.000000 electrons
         Band energy:-0.294054E+04;  BLOECHL correction:   -0.005492
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time      6.6500: real time      6.6981
    MIXING:  cpu time      0.2535: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time    122.6450: real time    123.5879

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2167015E-02  (-0.2494794E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0596765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260710     -0.706122 electrons x Angstroem
 Tr[quadrupol]     -3061.625730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127969 eV
 added-field ion interaction         26.697303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88845E-01    rms(broyden)= 0.88845E-01
  rms(prec ) = 0.90430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2421
  5.2484  3.9474  3.7040  3.7040  3.2750  2.5235  2.0832  2.0832  0.8853  2.0557
  1.6595  1.6595  1.4443  1.4443  0.2715  0.8045  0.8045  0.9039  0.9039  1.0161
  1.0161  0.8951  0.8951  0.9415  0.8705  0.8705  0.6295  0.6295  0.6231  0.5129
  0.5129  0.1412  0.1412  0.2849  0.1592  0.1160  0.0182  0.0042  0.0001  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.19794286
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.42046607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10023133
  PAW double counting   =     21635.64697673   -21685.54606657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.53751270
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.45184696 eV

  energy without entropy =     -476.45184696  energy(sigma->0) =     -476.45184696


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




--------------------------------------- Iteration      1( 477)  ---------------------------------------


    POTLOK:  cpu time      1.9006: real time      1.9105
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time    100.7151: real time    101.4834
 BZINTS: Fermi energy:   -4.486118;  240.000000 electrons
         Band energy:-0.294048E+04;  BLOECHL correction:   -0.004842
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.5870: real time      6.6471
    MIXING:  cpu time      0.2479: real time      0.2492
    --------------------------------------------
      LOOP:  cpu time    109.4868: real time    110.3266

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.2220204E-02  (-0.2159389E-04)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0599305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256166     -0.703576 electrons x Angstroem
 Tr[quadrupol]     -3061.180789

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127048 eV
 added-field ion interaction         26.601062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87837E-01    rms(broyden)= 0.87837E-01
  rms(prec ) = 0.89286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2314
  4.8018  3.7076  3.7076  3.7384  3.2791  1.3231  2.5071  2.2155  2.2155  2.1196
  1.6488  1.6488  1.4387  1.4387  1.0429  1.0429  0.7675  0.7675  0.2344  0.9683
  0.9683  1.0269  0.8788  0.8788  0.9507  0.7580  0.7580  0.7504  0.6178  0.5472
  0.5472  0.1559  0.1559  0.3168  0.2184  0.2184  0.1057  0.0181  0.0011  0.0004
  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.10262231
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.38158427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10112708
  PAW double counting   =     21635.55827472   -21685.45747211
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.47964195
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44962675 eV

  energy without entropy =     -476.44962675  energy(sigma->0) =     -476.44962675


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




--------------------------------------- Iteration      1( 478)  ---------------------------------------


    POTLOK:  cpu time      1.8885: real time      1.8980
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time    114.0473: real time    114.9676
 BZINTS: Fermi energy:   -4.487013;  240.000000 electrons
         Band energy:-0.294039E+04;  BLOECHL correction:   -0.003970
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.6498: real time      6.6924
    MIXING:  cpu time      0.2573: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    122.8819: real time    123.8557

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.2496061E-02  (-0.1282219E-03)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0642469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243338     -0.696392 electrons x Angstroem
 Tr[quadrupol]     -3060.022379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124467 eV
 added-field ion interaction         26.329431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75564E-01    rms(broyden)= 0.75564E-01
  rms(prec ) = 0.76209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2361
  4.9490  3.7715  3.7715  3.7044  3.7044  1.3261  2.5172  2.2450  2.2450  2.0816
  1.1410  1.1410  1.5495  1.5495  1.4679  1.4679  0.7762  0.7762  1.0567  1.0567
  0.2108  0.9924  0.9924  0.8737  0.8737  0.6887  0.6887  0.7348  0.6983  0.6983
  0.6417  0.4539  0.4539  0.1917  0.1917  0.0764  0.0764  0.0377  0.0377  0.0023
  0.0010  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.83357333
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.19804750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10373591
  PAW double counting   =     21635.41548058   -21685.31521387
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.39370661
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44713069 eV

  energy without entropy =     -476.44713069  energy(sigma->0) =     -476.44713069


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




--------------------------------------- Iteration      1( 479)  ---------------------------------------


    POTLOK:  cpu time      1.8732: real time      1.8840
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time    114.5317: real time    115.4058
 BZINTS: Fermi energy:   -4.488197;  240.000000 electrons
         Band energy:-0.294044E+04;  BLOECHL correction:   -0.004248
       DOS:  cpu time      0.0167: real time      0.0168
    CHARGE:  cpu time      6.6047: real time      6.6423
    MIXING:  cpu time      0.2728: real time      0.2745
    --------------------------------------------
      LOOP:  cpu time    123.3198: real time    124.2441

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.3046900E-03  (-0.2019015E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0668387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236543     -0.692586 electrons x Angstroem
 Tr[quadrupol]     -3059.432516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123110 eV
 added-field ion interaction         26.185533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68379E-01    rms(broyden)= 0.68379E-01
  rms(prec ) = 0.70954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2361
  4.9664  4.0761  3.7944  3.7944  3.6797  2.5238  1.2295  2.1769  2.1769  2.1462
  1.5071  1.5071  1.4055  1.4055  1.1170  1.1170  1.3678  0.4960  0.4960  1.1203
  1.0324  1.0324  0.8115  0.8115  0.8736  0.8736  0.8058  0.7356  0.7356  0.6219
  0.6219  0.6138  0.4302  0.4302  0.0596  0.1831  0.1831  0.1137  0.0378  0.0378
  0.0009  0.0014  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.69103146
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.01266211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10512823
  PAW double counting   =     21635.27182408   -21685.17182137
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.43737376
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44682600 eV

  energy without entropy =     -476.44682600  energy(sigma->0) =     -476.44682600


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




--------------------------------------- Iteration      1( 480)  ---------------------------------------


    POTLOK:  cpu time      1.8625: real time      1.8726
    SETDIJ:  cpu time      0.0196: real time      0.0196
     EDDAV:  cpu time    107.3434: real time    108.2098
 BZINTS: Fermi energy:   -4.487231;  240.000000 electrons
         Band energy:-0.294043E+04;  BLOECHL correction:   -0.004256
       DOS:  cpu time      0.0145: real time      0.0145
    CHARGE:  cpu time      6.6468: real time      6.6866
    MIXING:  cpu time      0.2759: real time      0.2774
    --------------------------------------------
      LOOP:  cpu time    116.1628: real time    117.0805

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.8778414E-04  (-0.3162857E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0643918 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.235128     -0.691793 electrons x Angstroem
 Tr[quadrupol]     -3059.179320

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122829 eV
 added-field ion interaction         26.155564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74547E-01    rms(broyden)= 0.74547E-01
  rms(prec ) = 0.75250E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2370
  4.7380  4.1599  4.1599  4.1769  3.5630  2.5216  2.1388  2.1388  2.1263  0.9324
  0.9324  0.6419  1.2210  1.2210  1.4207  1.4207  1.4983  1.4983  1.5099  0.8140
  0.8140  1.0093  1.0093  0.9061  0.9061  0.8636  0.8636  0.7409  0.7409  0.6650
  0.6650  0.5842  0.4249  0.4249  0.0736  0.1674  0.1674  0.2349  0.2349  0.0651
  0.0238  0.0003  0.0028  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.66134405
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.99421405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10562590
  PAW double counting   =     21635.28513562   -21685.18506566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.42661154
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44673822 eV

  energy without entropy =     -476.44673822  energy(sigma->0) =     -476.44673822


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




--------------------------------------- Iteration      1( 481)  ---------------------------------------


    POTLOK:  cpu time      1.8502: real time      1.8593
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time     97.3528: real time     98.1947
 BZINTS: Fermi energy:   -4.487271;  240.000000 electrons
         Band energy:-0.294041E+04;  BLOECHL correction:   -0.003729
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.5963: real time      6.6399
    MIXING:  cpu time      0.2556: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    106.0922: real time    106.9883

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.8256540E-03  (-0.1439789E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0641481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.231515     -0.689770 electrons x Angstroem
 Tr[quadrupol]     -3058.780948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122111 eV
 added-field ion interaction         26.079059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75307E-01    rms(broyden)= 0.75307E-01
  rms(prec ) = 0.75916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1927
  4.0500  4.0500  3.9901  3.9901  2.4759  2.3664  1.9674  1.9674  0.9840  0.9840
  1.5937  1.5937  1.3602  1.3602  1.4595  1.4595  1.3036  0.4920  0.4920  1.0245
  1.0245  0.7367  0.7367  0.8110  0.8110  0.7495  0.7495  0.6428  0.5795  0.4096
  0.4096  0.2896  0.2896  0.2042  0.2042  0.0656  0.0202  0.0097  0.0017  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.58555747
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.93649834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10648016
  PAW double counting   =     21635.29192746   -21685.19189573
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.40853106
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44591256 eV

  energy without entropy =     -476.44591256  energy(sigma->0) =     -476.44591256


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




--------------------------------------- Iteration      1( 482)  ---------------------------------------


    POTLOK:  cpu time      1.8505: real time      1.8656
    SETDIJ:  cpu time      0.0244: real time      0.0244
     EDDAV:  cpu time    102.3512: real time    103.1582
 BZINTS: Fermi energy:   -4.488431;  240.000000 electrons
         Band energy:-0.294037E+04;  BLOECHL correction:   -0.004223
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.6367: real time      6.6853
    MIXING:  cpu time      0.2471: real time      0.2489
    --------------------------------------------
      LOOP:  cpu time    111.1265: real time    111.9991

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.8963983E-03  (-0.2789228E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0668288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.235682     -0.692103 electrons x Angstroem
 Tr[quadrupol]     -3059.284620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122939 eV
 added-field ion interaction         26.167298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68883E-01    rms(broyden)= 0.68883E-01
  rms(prec ) = 0.71422E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1867
  4.1798  4.1798  4.0945  4.0945  2.5152  2.3463  1.0983  1.0983  1.8626  1.8626
  1.4178  1.4178  1.6065  1.6065  1.4592  1.4592  1.2612  0.3694  0.3694  0.6697
  0.6697  1.0105  1.0105  0.6156  0.6156  0.8119  0.8119  0.7184  0.7184  0.6417
  0.5801  0.3708  0.2954  0.2954  0.2172  0.2172  0.0389  0.0389  0.0065  0.0030
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.67296810
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.06265918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10544884
  PAW double counting   =     21635.36133852   -21685.26116745
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.36978526
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44680896 eV

  energy without entropy =     -476.44680896  energy(sigma->0) =     -476.44680896


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




--------------------------------------- Iteration      1( 483)  ---------------------------------------


    POTLOK:  cpu time      1.8574: real time      1.8691
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time    107.4409: real time    108.4448
 BZINTS: Fermi energy:   -4.490177;  240.000000 electrons
         Band energy:-0.294034E+04;  BLOECHL correction:   -0.004257
       DOS:  cpu time      0.0153: real time      0.0154
    CHARGE:  cpu time      6.5952: real time      6.6368
    MIXING:  cpu time      0.2568: real time      0.2587
    --------------------------------------------
      LOOP:  cpu time    116.1885: real time    117.2477

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.2906017E-03  (-0.3911758E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0668402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236947     -0.692812 electrons x Angstroem
 Tr[quadrupol]     -3059.486022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123191 eV
 added-field ion interaction         26.194076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69042E-01    rms(broyden)= 0.69042E-01
  rms(prec ) = 0.71558E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1740
  4.1904  4.1904  4.1408  4.1408  2.5164  2.4217  1.8653  1.8653  1.4703  1.4703
  0.8268  0.8268  1.5428  1.5428  1.4722  1.4722  0.7650  0.7650  0.7288  0.7288
  1.0288  1.0288  1.0202  0.6961  0.6961  0.8155  0.8155  0.7046  0.7046  0.6344
  0.5763  0.3494  0.3135  0.3135  0.2135  0.2135  0.1593  0.0421  0.0324  0.0056
  0.0015  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.69949467
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.11892862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10505826
  PAW double counting   =     21635.36508189   -21685.26484713
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.34000611
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44709956 eV

  energy without entropy =     -476.44709956  energy(sigma->0) =     -476.44709956


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




--------------------------------------- Iteration      1( 484)  ---------------------------------------


    POTLOK:  cpu time      1.8885: real time      1.8985
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time     96.3696: real time     97.1299
 BZINTS: Fermi energy:   -4.491420;  240.000000 electrons
         Band energy:-0.294042E+04;  BLOECHL correction:   -0.004318
       DOS:  cpu time      0.0159: real time      0.0160
    CHARGE:  cpu time      6.6405: real time      6.6874
    MIXING:  cpu time      0.2672: real time      0.2691
    --------------------------------------------
      LOOP:  cpu time    105.2026: real time    106.0218

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.1978335E-04  (-0.3972450E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0668935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238529     -0.693698 electrons x Angstroem
 Tr[quadrupol]     -3059.781397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123506 eV
 added-field ion interaction         26.227577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68213E-01    rms(broyden)= 0.68213E-01
  rms(prec ) = 0.70760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2306
  4.3124  4.3124  4.0937  4.0937  1.9772  1.9772  2.5695  2.4924  2.1216  2.1216
  1.7927  1.7927  1.2924  1.2924  1.4517  1.4517  0.7611  0.7611  0.2608  0.2608
  0.6701  0.6701  1.0017  1.0017  0.9837  0.7497  0.7497  0.8174  0.8174  0.6872
  0.6872  0.6619  0.5697  0.4558  0.4558  0.2509  0.1917  0.1917  0.0535  0.0535
  0.0016  0.0016  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.73268008
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.07055090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10399568
  PAW double counting   =     21635.20823687   -21685.10806643
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.42046211
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44711935 eV

  energy without entropy =     -476.44711935  energy(sigma->0) =     -476.44711935


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




--------------------------------------- Iteration      1( 485)  ---------------------------------------


    POTLOK:  cpu time      1.8786: real time      1.8879
    SETDIJ:  cpu time      0.0224: real time      0.0225
     EDDAV:  cpu time    107.4187: real time    108.2656
 BZINTS: Fermi energy:   -4.487892;  240.000000 electrons
         Band energy:-0.294051E+04;  BLOECHL correction:   -0.004447
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.6016: real time      6.6410
    MIXING:  cpu time      0.2792: real time      0.2815
    --------------------------------------------
      LOOP:  cpu time    116.2171: real time    117.1151

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4978721E-03  (-0.7701390E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0657681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236623     -0.692630 electrons x Angstroem
 Tr[quadrupol]     -3059.295617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123126 eV
 added-field ion interaction         26.187217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31567E-01    rms(broyden)= 0.31566E-01
  rms(prec ) = 0.36369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2325
  4.3346  4.3346  3.9048  3.9048  2.2264  2.7115  2.5473  2.1058  2.1058  1.6267
  1.6267  1.8624  1.8624  1.2110  1.2110  1.3744  1.3744  1.1065  1.1065  0.7258
  0.7258  1.0346  0.4498  0.4498  0.8048  0.8048  0.8059  0.8059  0.6884  0.6884
  0.0370  0.0781  0.0781  0.0014  0.0014  0.0039  0.1995  0.2296  0.4262  0.4262
  0.5887  0.5887  0.4402  0.6118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.69270006
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.93584332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10414526
  PAW double counting   =     21634.93585999   -21684.83580787
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.51472307
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44662148 eV

  energy without entropy =     -476.44662148  energy(sigma->0) =     -476.44662148


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




--------------------------------------- Iteration      1( 486)  ---------------------------------------


    POTLOK:  cpu time      1.8476: real time      1.8569
    SETDIJ:  cpu time      0.0232: real time      0.0233
     EDDAV:  cpu time    111.0895: real time    112.0007
 BZINTS: Fermi energy:   -4.487545;  240.000000 electrons
         Band energy:-0.294033E+04;  BLOECHL correction:   -0.004249
       DOS:  cpu time      0.0158: real time      0.0159
    CHARGE:  cpu time      6.6428: real time      6.6830
    MIXING:  cpu time      0.2588: real time      0.2607
    --------------------------------------------
      LOOP:  cpu time    119.8777: real time    120.8406

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2430581E-03  (-0.2880169E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0667804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.230997     -0.689479 electrons x Angstroem
 Tr[quadrupol]     -3058.399560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122008 eV
 added-field ion interaction         26.068081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70028E-01    rms(broyden)= 0.70028E-01
  rms(prec ) = 0.72546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1567
  4.1439  4.1439  3.9167  2.7331  1.7107  1.7107  2.4430  2.2135  2.2135  1.7396
  1.7396  1.2408  1.2408  1.3468  1.3468  0.6765  0.6765  0.4374  0.4374  1.0968
  1.0968  0.9423  0.9423  0.1703  0.1703  0.7268  0.7268  0.6755  0.6755  0.4553
  0.4553  0.0642  0.0642  0.0030  0.0030  0.0002  0.3337  0.6294  0.4937  0.4319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.57468181
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291796.00099107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10616556
  PAW double counting   =     21635.14064222   -21685.04055386
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.33337054
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44637842 eV

  energy without entropy =     -476.44637842  energy(sigma->0) =     -476.44637842


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




--------------------------------------- Iteration      1( 487)  ---------------------------------------


    POTLOK:  cpu time      1.8406: real time      1.8499
    SETDIJ:  cpu time      0.0230: real time      0.0230
     EDDAV:  cpu time    116.9786: real time    117.9300
 BZINTS: Fermi energy:   -4.487117;  240.000000 electrons
         Band energy:-0.294022E+04;  BLOECHL correction:   -0.003122
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.5944: real time      6.6341
    MIXING:  cpu time      0.2494: real time      0.2507
    --------------------------------------------
      LOOP:  cpu time    125.7025: real time    126.7043

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1374353E-02  (-0.2593932E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0618596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.221490     -0.684155 electrons x Angstroem
 Tr[quadrupol]     -3056.974573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120131 eV
 added-field ion interaction         25.866769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90832E-01    rms(broyden)= 0.90832E-01
  rms(prec ) = 0.91619E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2004
  4.0557  4.0557  3.9072  3.7387  1.7639  2.5288  2.1937  2.1937  1.3873  1.3873
  1.7961  1.7961  1.6034  1.6034  0.7140  0.7140  1.2734  1.2734  1.0934  1.0934
  0.8642  0.8642  0.8620  0.8620  0.2507  0.2507  0.6457  0.6457  0.5431  0.5431
  0.6698  0.5701  0.5701  0.4082  0.2123  0.2123  0.0358  0.0282  0.0032  0.0009
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.37524657
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.91718369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10914315
  PAW double counting   =     21635.26084933   -21685.16078604
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.21932084
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44500406 eV

  energy without entropy =     -476.44500406  energy(sigma->0) =     -476.44500406


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




--------------------------------------- Iteration      1( 488)  ---------------------------------------


    POTLOK:  cpu time      1.8440: real time      1.8534
    SETDIJ:  cpu time      0.0171: real time      0.0172
     EDDAV:  cpu time    108.1242: real time    108.9697
 BZINTS: Fermi energy:   -4.487523;  240.000000 electrons
         Band energy:-0.294019E+04;  BLOECHL correction:   -0.003029
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      6.6265: real time      6.6705
    MIXING:  cpu time      0.2574: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    116.8861: real time    117.7865

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6350554E-04  (-0.1376700E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0617998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.220543     -0.683624 electrons x Angstroem
 Tr[quadrupol]     -3056.792121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119945 eV
 added-field ion interaction         25.846707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93083E-01    rms(broyden)= 0.93083E-01
  rms(prec ) = 0.93906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1900
  4.0702  4.0702  3.8731  3.8731  2.5236  1.7206  1.7206  2.1106  2.1106  1.9371
  1.9371  1.0212  1.6169  1.6169  1.2973  1.2973  0.7534  0.7534  1.1477  0.9433
  0.9433  0.3416  0.3416  0.6982  0.6982  0.7862  0.7862  0.6728  0.6728  0.3973
  0.3973  0.6263  0.6263  0.4427  0.4427  0.4826  0.1158  0.0749  0.0342  0.0014
  0.0010  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.35537131
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.92907325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11010178
  PAW double counting   =     21635.54311100   -21685.44300268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.18862320
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44506757 eV

  energy without entropy =     -476.44506757  energy(sigma->0) =     -476.44506757


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




--------------------------------------- Iteration      1( 489)  ---------------------------------------


    POTLOK:  cpu time      1.8407: real time      1.8505
    SETDIJ:  cpu time      0.0248: real time      0.0249
     EDDAV:  cpu time    106.9737: real time    107.8120
 BZINTS: Fermi energy:   -4.487232;  240.000000 electrons
         Band energy:-0.294015E+04;  BLOECHL correction:   -0.002853
       DOS:  cpu time      0.0166: real time      0.0166
    CHARGE:  cpu time      6.5796: real time      6.6238
    MIXING:  cpu time      0.2650: real time      0.2668
    --------------------------------------------
      LOOP:  cpu time    115.7003: real time    116.5946

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.3321743E-03  (-0.3873338E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0632672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219826     -0.683222 electrons x Angstroem
 Tr[quadrupol]     -3056.748419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119804 eV
 added-field ion interaction         25.831521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83479E-01    rms(broyden)= 0.83479E-01
  rms(prec ) = 0.83984E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2018
  4.6971  3.8512  3.7970  3.7970  2.1301  2.1301  2.4782  2.1564  2.1564  2.0954
  2.0954  0.6974  1.4271  1.4271  1.5062  1.5062  0.7429  0.7429  1.1050  1.1050
  0.8666  0.8666  0.4642  0.4642  0.8630  0.8630  0.1297  0.3467  0.3467  0.6658
  0.6658  0.7028  0.5390  0.5390  0.5497  0.4387  0.4387  0.2351  0.0208  0.0208
  0.0008  0.0018  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.34032572
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.95228462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11042464
  PAW double counting   =     21635.63215972   -21685.53203213
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.15037619
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44473540 eV

  energy without entropy =     -476.44473540  energy(sigma->0) =     -476.44473540


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




--------------------------------------- Iteration      1( 490)  ---------------------------------------


    POTLOK:  cpu time      1.8396: real time      1.8489
    SETDIJ:  cpu time      0.0196: real time      0.0196
     EDDAV:  cpu time     94.8826: real time     95.6238
 BZINTS: Fermi energy:   -4.487201;  240.000000 electrons
         Band energy:-0.294011E+04;  BLOECHL correction:   -0.002762
       DOS:  cpu time      0.0156: real time      0.0156
    CHARGE:  cpu time      6.6292: real time      6.6729
    MIXING:  cpu time      0.2766: real time      0.2781
    --------------------------------------------
      LOOP:  cpu time    103.6631: real time    104.4589

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) : 0.9136225E-04  (-0.1275820E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0631674 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219994     -0.683317 electrons x Angstroem
 Tr[quadrupol]     -3056.636843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119837 eV
 added-field ion interaction         25.835088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84156E-01    rms(broyden)= 0.84156E-01
  rms(prec ) = 0.84664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2606
  4.8393  3.9057  3.9057  3.6538  2.7369  2.7369  2.5419  2.5419  2.4518  2.0733
  2.0733  1.6907  1.6907  1.1372  1.1372  1.4804  1.4804  0.4659  0.4659  1.0837
  1.0837  0.8470  0.8470  0.8499  0.8334  0.8334  0.7587  0.7587  0.2651  0.2651
  0.6247  0.6247  0.5310  0.5310  0.3306  0.3306  0.4575  0.4082  0.1441  0.0048
  0.0048  0.0025  0.0047  0.0339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.34385966
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.99297846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11044224
  PAW double counting   =     21635.48370870   -21685.38350470
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.11321894
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44464403 eV

  energy without entropy =     -476.44464403  energy(sigma->0) =     -476.44464403


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




--------------------------------------- Iteration      1( 491)  ---------------------------------------


    POTLOK:  cpu time      1.8417: real time      1.8510
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time     98.4130: real time     99.2106
 BZINTS: Fermi energy:   -4.488515;  240.000000 electrons
         Band energy:-0.294019E+04;  BLOECHL correction:   -0.004051
       DOS:  cpu time      0.0162: real time      0.0163
    CHARGE:  cpu time      6.5932: real time      6.6348
    MIXING:  cpu time      0.2561: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    107.1457: real time    107.9957

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.1183362E-02  (-0.3421483E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0667280 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.220296     -0.683486 electrons x Angstroem
 Tr[quadrupol]     -3057.027273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119896 eV
 added-field ion interaction         25.841481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73243E-01    rms(broyden)= 0.73243E-01
  rms(prec ) = 0.75576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1921
  5.2574  4.3526  4.3526  2.3380  2.3380  2.6253  2.4214  2.0534  2.0534  1.7986
  1.7986  1.2443  1.2443  1.0010  1.0010  1.1277  0.4153  0.4153  1.0790  0.6966
  0.6966  0.5326  0.5326  0.8817  0.7624  0.7624  0.7894  0.3242  0.3242  0.0798
  0.0798  0.0121  0.0053  0.0089  0.0020  0.1514  0.5622  0.5622  0.5004  0.5004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.35019361
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.92766017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.10985744
  PAW double counting   =     21635.61724390   -21685.51720158
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.18530805
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44582740 eV

  energy without entropy =     -476.44582740  energy(sigma->0) =     -476.44582740


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




--------------------------------------- Iteration      1( 492)  ---------------------------------------


    POTLOK:  cpu time      1.8322: real time      1.8413
    SETDIJ:  cpu time      0.0250: real time      0.0250
     EDDAV:  cpu time    109.8811: real time    110.7527
 BZINTS: Fermi energy:   -4.490932;  240.000000 electrons
         Band energy:-0.294000E+04;  BLOECHL correction:   -0.004177
       DOS:  cpu time      0.0158: real time      0.0159
    CHARGE:  cpu time      6.6474: real time      6.6892
    MIXING:  cpu time      0.2499: real time      0.2517
    --------------------------------------------
      LOOP:  cpu time    118.6514: real time    119.5757

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.3096850E-03  (-0.1979039E-05)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0667251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.209052     -0.677188 electrons x Angstroem
 Tr[quadrupol]     -3055.625066

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117697 eV
 added-field ion interaction         25.603376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75174E-01    rms(broyden)= 0.75174E-01
  rms(prec ) = 0.77424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2087
  5.2775  4.6320  4.6320  2.4391  2.4391  2.6987  2.4181  2.4181  1.7539  1.7539
  1.7171  1.2325  1.2325  1.1776  1.0190  1.0190  1.0084  1.0084  0.4398  0.4398
  0.8180  0.8180  0.7149  0.7149  0.7038  0.7038  0.7322  0.6284  0.6284  0.4825
  0.4825  0.4693  0.3843  0.0723  0.0723  0.0198  0.0198  0.0001  0.0166  0.1272
  0.1911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.11428832
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.88402815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11335534
  PAW double counting   =     21635.65348301   -21685.55339003
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.99627366
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44551771 eV

  energy without entropy =     -476.44551771  energy(sigma->0) =     -476.44551771


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




--------------------------------------- Iteration      1( 493)  ---------------------------------------


    POTLOK:  cpu time      1.8342: real time      1.8434
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time    112.5460: real time    113.4066
 BZINTS: Fermi energy:   -4.491610;  240.000000 electrons
         Band energy:-0.294000E+04;  BLOECHL correction:   -0.004251
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      6.6085: real time      6.6466
    MIXING:  cpu time      0.2566: real time      0.2579
    --------------------------------------------
      LOOP:  cpu time    121.2862: real time    122.1957

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.4150616E-03  (-0.4786923E-06)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0667310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213785     -0.679839 electrons x Angstroem
 Tr[quadrupol]     -3056.203892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118620 eV
 added-field ion interaction         25.703600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74619E-01    rms(broyden)= 0.74619E-01
  rms(prec ) = 0.76900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2005
  5.2849  4.5816  4.5816  2.5508  2.5508  2.7288  2.4441  2.4441  1.7652  1.6487
  1.6487  1.2796  1.2796  1.1717  1.1717  0.8920  0.8920  1.0265  1.0265  0.4813
  0.4813  1.1104  0.5217  0.5217  0.7909  0.7909  0.0436  0.0069  0.0069  0.0006
  0.0246  0.1465  0.1465  0.1133  0.3580  0.3580  0.4010  0.6234  0.6234  0.5107
  0.7102  0.6809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.21358907
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.98249693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11183575
  PAW double counting   =     21635.55067538   -21685.45059580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2939.99598770
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44593277 eV

  energy without entropy =     -476.44593277  energy(sigma->0) =     -476.44593277


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




--------------------------------------- Iteration      1( 494)  ---------------------------------------


    POTLOK:  cpu time      1.8370: real time      1.8459
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time     89.5180: real time     90.2702
 BZINTS: Fermi energy:   -4.491481;  240.000000 electrons
         Band energy:-0.294000E+04;  BLOECHL correction:   -0.004239
       DOS:  cpu time      0.0162: real time      0.0162
    CHARGE:  cpu time      6.6423: real time      6.6825
    MIXING:  cpu time      0.2654: real time      0.2668
    --------------------------------------------
      LOOP:  cpu time     98.2974: real time     99.1002

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.5323252E-04  (-0.4053210E-07)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0667294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213581     -0.679724 electrons x Angstroem
 Tr[quadrupol]     -3056.183688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118580 eV
 added-field ion interaction         25.699267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74561E-01    rms(broyden)= 0.74561E-01
  rms(prec ) = 0.76842E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1817
  5.2604  4.5225  4.5225  2.6885  2.6047  2.6047  2.3862  2.3862  1.7426  1.7426
  1.7411  1.2769  1.2769  1.1721  1.1721  1.0361  1.0361  0.8889  0.8889  0.4814
  0.4814  1.1097  0.5313  0.5313  0.7927  0.7927  0.0638  0.0638  0.0095  0.0028
  0.0013  0.0963  0.0963  0.3877  0.3877  0.2286  0.2286  0.4178  0.5134  0.6235
  0.6235  0.7125  0.6838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.20929602
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.97001742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11188921
  PAW double counting   =     21635.55624969   -21685.45617893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.00416558
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44587954 eV

  energy without entropy =     -476.44587954  energy(sigma->0) =     -476.44587954


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




--------------------------------------- Iteration      1( 495)  ---------------------------------------


    POTLOK:  cpu time      1.8342: real time      1.8439
    SETDIJ:  cpu time      0.0251: real time      0.0251
     EDDAV:  cpu time     99.0648: real time     99.8416
 BZINTS: Fermi energy:   -4.491480;  240.000000 electrons
         Band energy:-0.294000E+04;  BLOECHL correction:   -0.004238
       DOS:  cpu time      0.0163: real time      0.0163
    --------------------------------------------
      LOOP:  cpu time    100.9403: real time    101.7269

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.4979447E-06  (-0.7626987E-08)
 number of electron     240.0000004 magnetization 
 augmentation part        7.0667294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213579     -0.679723 electrons x Angstroem
 Tr[quadrupol]     -3056.183555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118580 eV
 added-field ion interaction         25.699228 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       124.20925682
  Ewald energy   TEWEN  =    283149.54667108
  -Hartree energ DENC   =   -291795.96988172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.11188961
  PAW double counting   =     21635.55617362   -21685.45610307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2940.00426177
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.44587904 eV

  energy without entropy =     -476.44587904  energy(sigma->0) =     -476.44587904


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




 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 -63.0607       2 -61.6409       3 -62.6622       4 -59.0424       5 -58.7198
       6 -57.7569       7 -60.0116       8 -58.0765       9 -57.1214      10 -59.6885
      11 -58.3946      12 -57.4127      13 -60.6604      14 -62.2432      15 -56.2491
      16 -61.3027      17 -60.3348      18 -60.9824      19 -56.1729      20 -56.3589
      21 -59.3647      22 -56.8309      23 -61.9544      24 -63.1980      25 -43.8432
      26 -44.8159      27 -44.4919      28 -43.1960      29 -44.1659      30 -43.5197
      31 -45.8005      32 -42.8735      33 -41.5837      34 -42.5503      35 -47.2025
      36 -40.0177      37 -45.1317      38 -45.4713      39 -46.4565      40 -41.9072
      41 -40.9530      42 -47.2909      43 -42.2264      44 -41.2506      45 -40.1992
      46 -40.6289      47 -39.8993      48 -46.0590      49 -76.2882      50 -75.2292
      51 -75.5387      52 -75.8263      53 -74.8884      54 -72.9511      55 -74.2469
      56 -69.8183      57 -69.8290      58 -69.9428      59 -70.4126      60 -70.7076
      61 -71.0004      62 -71.3424      63 -71.6622      64 -71.9807      65 -72.3059
      66 -72.6284      67 -76.5453      68 -73.2748      69 -73.5979      70 -73.9211
      71 -74.5684      72 -76.6890
 
 
 
 E-fermi :  -4.4915     XC(G=0):  -3.0653     alpha+bet : -1.8754

 Fermi energy:        -4.4914799770

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8259      2.00000
      2     -25.7173      2.00000
      3     -25.4422      2.00000
      4     -24.9822      2.00000
      5     -24.6910      2.00000
      6     -24.3821      2.00000
      7     -24.0424      2.00000
      8     -23.7218      2.00000
      9     -23.4003      2.00000
     10     -23.0745      2.00000
     11     -22.7513      2.00000
     12     -22.4282      2.00000
     13     -22.1045      2.00000
     14     -21.7820      2.00000
     15     -21.4594      2.00000
     16     -21.1342      2.00000
     17     -20.8162      2.00000
     18     -20.4959      2.00000
     19     -20.1525      2.00000
     20     -19.8621      2.00000
     21     -19.5694      2.00000
     22     -19.0663      2.00000
     23     -18.9770      2.00000
     24     -18.9098      2.00000
     25     -17.5846      2.00000
     26     -17.4612      2.00000
     27     -16.9949      2.00000
     28     -16.6169      2.00000
     29     -16.3361      2.00000
     30     -16.0097      2.00000
     31     -15.6749      2.00000
     32     -15.3568      2.00000
     33     -15.0328      2.00000
     34     -14.7075      2.00000
     35     -14.3845      2.00000
     36     -14.0611      2.00000
     37     -13.7374      2.00000
     38     -13.4148      2.00000
     39     -13.0919      2.00000
     40     -12.7679      2.00000
     41     -12.4478      2.00000
     42     -12.4420      2.00000
     43     -12.2531      2.00000
     44     -12.1264      2.00000
     45     -12.0161      2.00000
     46     -11.7930      2.00000
     47     -11.7704      2.00000
     48     -11.6942      2.00000
     49     -11.6209      2.00000
     50     -11.5092      2.00000
     51     -11.4873      2.00000
     52     -11.4724      2.00000
     53     -11.2596      2.00000
     54     -11.2207      2.00000
     55     -11.1905      2.00000
     56     -11.1752      2.00000
     57     -10.9240      2.00000
     58     -10.8094      2.00000
     59     -10.7750      2.00000
     60     -10.7673      2.00000
     61     -10.5962      2.00000
     62     -10.5085      2.00000
     63     -10.4939      2.00000
     64     -10.4703      2.00000
     65     -10.3458      2.00000
     66     -10.2682      2.00000
     67     -10.1793      2.00000
     68     -10.1613      2.00000
     69      -9.9454      2.00000
     70      -9.8475      2.00000
     71      -9.8249      2.00000
     72      -9.6217      2.00000
     73      -9.5244      2.00000
     74      -9.5028      2.00000
     75      -9.2975      2.00000
     76      -9.2022      2.00000
     77      -9.1812      2.00000
     78      -8.9742      2.00000
     79      -8.8777      2.00000
     80      -8.8559      2.00000
     81      -8.6509      2.00000
     82      -8.5543      2.00000
     83      -8.5325      2.00000
     84      -8.3274      2.00000
     85      -8.2313      2.00000
     86      -8.2093      2.00000
     87      -8.0048      2.00000
     88      -7.9082      2.00000
     89      -7.8857      2.00000
     90      -7.6824      2.00000
     91      -7.5853      2.00000
     92      -7.5632      2.00000
     93      -7.3579      2.00000
     94      -7.2625      2.00000
     95      -7.2404      2.00000
     96      -7.0372      2.00000
     97      -6.9395      2.00000
     98      -6.9158      2.00000
     99      -6.7177      2.00000
    100      -6.6147      2.00000
    101      -6.5973      2.00000
    102      -6.3800      2.00000
    103      -6.2863      2.00000
    104      -6.2759      2.00000
    105      -6.0667      2.00000
    106      -5.9478      2.00000
    107      -5.9365      2.00000
    108      -5.7707      2.00000
    109      -5.6411      2.00000
    110      -5.5989      2.00000
    111      -5.3562      2.00000
    112      -5.3394      2.00000
    113      -5.1581      2.00000
    114      -4.9835      2.00000
    115      -4.8386      2.00000
    116      -4.6789      2.00000
    117      -4.6716      2.00000
    118      -4.6377      2.00000
    119      -4.5187      2.00000
    120      -4.4884      1.28109
    121      -4.4778      0.00269
    122      -4.3421      0.00000
    123      -4.1023      0.00000
    124      -3.8604      0.00000
    125      -3.5220      0.00000
    126      -3.4351      0.00000
    127      -3.3311      0.00000
    128      -3.2886      0.00000
    129      -3.0374      0.00000
    130      -2.9154      0.00000
    131      -2.9029      0.00000
    132      -2.7061      0.00000
    133      -2.6984      0.00000
    134      -2.6705      0.00000
    135      -2.5074      0.00000
    136      -2.4704      0.00000
    137      -2.4418      0.00000
    138      -2.2788      0.00000
    139      -2.1665      0.00000
    140      -2.1260      0.00000
    141      -1.9808      0.00000
    142      -1.8384      0.00000
    143      -1.7851      0.00000
    144      -1.7085      0.00000
    145      -1.6683      0.00000
    146      -1.6015      0.00000
    147      -1.5032      0.00000
    148      -1.4645      0.00000
    149      -1.3213      0.00000
    150      -1.3139      0.00000
    151      -1.1819      0.00000
    152      -1.0090      0.00000
    153      -0.9948      0.00000
    154      -0.8583      0.00000
    155      -0.8329      0.00000
    156      -0.6904      0.00000
    157      -0.6740      0.00000
    158      -0.5334      0.00000
    159      -0.3862      0.00000
    160      -0.3515      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8128      2.00000
      2     -25.7107      2.00000
      3     -25.4334      2.00000
      4     -24.9727      2.00000
      5     -24.6820      2.00000
      6     -24.3731      2.00000
      7     -24.0333      2.00000
      8     -23.7128      2.00000
      9     -23.3913      2.00000
     10     -23.0655      2.00000
     11     -22.7423      2.00000
     12     -22.4192      2.00000
     13     -22.0954      2.00000
     14     -21.7730      2.00000
     15     -21.4503      2.00000
     16     -21.1251      2.00000
     17     -20.8072      2.00000
     18     -20.4870      2.00000
     19     -20.1433      2.00000
     20     -19.8531      2.00000
     21     -19.5607      2.00000
     22     -19.0553      2.00000
     23     -18.9690      2.00000
     24     -18.9057      2.00000
     25     -17.5637      2.00000
     26     -17.4398      2.00000
     27     -16.9724      2.00000
     28     -16.5940      2.00000
     29     -16.3136      2.00000
     30     -15.9871      2.00000
     31     -15.6525      2.00000
     32     -15.3344      2.00000
     33     -15.0103      2.00000
     34     -14.6850      2.00000
     35     -14.3621      2.00000
     36     -14.0386      2.00000
     37     -13.7150      2.00000
     38     -13.3923      2.00000
     39     -13.0695      2.00000
     40     -12.7455      2.00000
     41     -12.4254      2.00000
     42     -12.4151      2.00000
     43     -12.2531      2.00000
     44     -12.1039      2.00000
     45     -12.0073      2.00000
     46     -11.9125      2.00000
     47     -11.7705      2.00000
     48     -11.7253      2.00000
     49     -11.6942      2.00000
     50     -11.5795      2.00000
     51     -11.4900      2.00000
     52     -11.4649      2.00000
     53     -11.3446      2.00000
     54     -11.2662      2.00000
     55     -11.1644      2.00000
     56     -11.1527      2.00000
     57     -10.9602      2.00000
     58     -10.8939      2.00000
     59     -10.7930      2.00000
     60     -10.7443      2.00000
     61     -10.6402      2.00000
     62     -10.5747      2.00000
     63     -10.4861      2.00000
     64     -10.4763      2.00000
     65     -10.3256      2.00000
     66     -10.3144      2.00000
     67     -10.2572      2.00000
     68     -10.1600      2.00000
     69      -9.9884      2.00000
     70      -9.9274      2.00000
     71      -9.8297      2.00000
     72      -9.6654      2.00000
     73      -9.6040      2.00000
     74      -9.5067      2.00000
     75      -9.3415      2.00000
     76      -9.2813      2.00000
     77      -9.1842      2.00000
     78      -9.0177      2.00000
     79      -8.9570      2.00000
     80      -8.8599      2.00000
     81      -8.6943      2.00000
     82      -8.6336      2.00000
     83      -8.5365      2.00000
     84      -8.3709      2.00000
     85      -8.3104      2.00000
     86      -8.2135      2.00000
     87      -8.0480      2.00000
     88      -7.9871      2.00000
     89      -7.8905      2.00000
     90      -7.7254      2.00000
     91      -7.6645      2.00000
     92      -7.5676      2.00000
     93      -7.4014      2.00000
     94      -7.3414      2.00000
     95      -7.2445      2.00000
     96      -7.0798      2.00000
     97      -7.0179      2.00000
     98      -6.9226      2.00000
     99      -6.7599      2.00000
    100      -6.6982      2.00000
    101      -6.5979      2.00000
    102      -6.4274      2.00000
    103      -6.3722      2.00000
    104      -6.2687      2.00000
    105      -6.1080      2.00000
    106      -6.0422      2.00000
    107      -5.9358      2.00000
    108      -5.8078      2.00000
    109      -5.7351      2.00000
    110      -5.5938      2.00000
    111      -5.4456      2.00000
    112      -5.3625      2.00000
    113      -5.1556      2.00000
    114      -5.0587      2.00000
    115      -4.8875      2.00000
    116      -4.8045      2.00000
    117      -4.6492      2.00000
    118      -4.6438      2.00000
    119      -4.5770      2.00000
    120      -4.4962      2.00355
    121      -4.3152     -0.00289
    122      -4.0733      0.00000
    123      -3.9696      0.00000
    124      -3.8336      0.00000
    125      -3.7063      0.00000
    126      -3.6820      0.00000
    127      -3.2974      0.00000
    128      -3.2352      0.00000
    129      -2.9694      0.00000
    130      -2.8845      0.00000
    131      -2.8486      0.00000
    132      -2.5756      0.00000
    133      -2.5479      0.00000
    134      -2.5006      0.00000
    135      -2.4408      0.00000
    136      -2.3273      0.00000
    137      -2.2384      0.00000
    138      -2.1678      0.00000
    139      -2.1328      0.00000
    140      -2.0488      0.00000
    141      -1.8973      0.00000
    142      -1.8334      0.00000
    143      -1.7465      0.00000
    144      -1.5731      0.00000
    145      -1.5061      0.00000
    146      -1.4219      0.00000
    147      -1.3388      0.00000
    148      -1.2690      0.00000
    149      -1.2498      0.00000
    150      -1.1796      0.00000
    151      -1.1050      0.00000
    152      -0.9384      0.00000
    153      -0.9237      0.00000
    154      -0.8546      0.00000
    155      -0.6725      0.00000
    156      -0.6015      0.00000
    157      -0.5315      0.00000
    158      -0.4746      0.00000
    159      -0.2895      0.00000
    160      -0.2763      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7910      2.00000
      2     -25.7004      2.00000
      3     -25.4190      2.00000
      4     -24.9573      2.00000
      5     -24.6675      2.00000
      6     -24.3586      2.00000
      7     -24.0185      2.00000
      8     -23.6981      2.00000
      9     -23.3766      2.00000
     10     -23.0508      2.00000
     11     -22.7276      2.00000
     12     -22.4045      2.00000
     13     -22.0807      2.00000
     14     -21.7583      2.00000
     15     -21.4357      2.00000
     16     -21.1104      2.00000
     17     -20.7925      2.00000
     18     -20.4724      2.00000
     19     -20.1284      2.00000
     20     -19.8384      2.00000
     21     -19.5466      2.00000
     22     -19.0369      2.00000
     23     -18.9562      2.00000
     24     -18.8994      2.00000
     25     -17.5293      2.00000
     26     -17.4046      2.00000
     27     -16.9352      2.00000
     28     -16.5563      2.00000
     29     -16.2765      2.00000
     30     -15.9497      2.00000
     31     -15.6154      2.00000
     32     -15.2974      2.00000
     33     -14.9732      2.00000
     34     -14.6480      2.00000
     35     -14.3251      2.00000
     36     -14.0016      2.00000
     37     -13.6779      2.00000
     38     -13.3553      2.00000
     39     -13.0324      2.00000
     40     -12.7084      2.00000
     41     -12.4020      2.00000
     42     -12.3883      2.00000
     43     -12.2714      2.00000
     44     -12.1005      2.00000
     45     -12.0669      2.00000
     46     -12.0321      2.00000
     47     -11.8396      2.00000
     48     -11.7754      2.00000
     49     -11.7334      2.00000
     50     -11.6989      2.00000
     51     -11.4829      2.00000
     52     -11.4280      2.00000
     53     -11.4134      2.00000
     54     -11.3282      2.00000
     55     -11.1665      2.00000
     56     -11.1155      2.00000
     57     -11.0646      2.00000
     58     -10.9895      2.00000
     59     -10.8098      2.00000
     60     -10.7410      2.00000
     61     -10.7061      2.00000
     62     -10.6691      2.00000
     63     -10.4885      2.00000
     64     -10.4484      2.00000
     65     -10.4083      2.00000
     66     -10.3403      2.00000
     67     -10.2931      2.00000
     68     -10.1698      2.00000
     69     -10.0852      2.00000
     70     -10.0160      2.00000
     71      -9.8418      2.00000
     72      -9.7617      2.00000
     73      -9.6930      2.00000
     74      -9.5182      2.00000
     75      -9.4372      2.00000
     76      -9.3688      2.00000
     77      -9.1953      2.00000
     78      -9.1136      2.00000
     79      -9.0452      2.00000
     80      -8.8713      2.00000
     81      -8.7902      2.00000
     82      -8.7220      2.00000
     83      -8.5479      2.00000
     84      -8.4666      2.00000
     85      -8.3986      2.00000
     86      -8.2248      2.00000
     87      -8.1436      2.00000
     88      -8.0756      2.00000
     89      -7.9019      2.00000
     90      -7.8207      2.00000
     91      -7.7531      2.00000
     92      -7.5790      2.00000
     93      -7.4971      2.00000
     94      -7.4295      2.00000
     95      -7.2558      2.00000
     96      -7.1755      2.00000
     97      -7.1074      2.00000
     98      -6.9347      2.00000
     99      -6.8543      2.00000
    100      -6.7873      2.00000
    101      -6.6111      2.00000
    102      -6.5252      2.00000
    103      -6.4561      2.00000
    104      -6.2826      2.00000
    105      -6.2080      2.00000
    106      -6.1333      2.00000
    107      -5.9558      2.00000
    108      -5.8956      2.00000
    109      -5.8130      2.00000
    110      -5.6303      2.00000
    111      -5.5377      2.00000
    112      -5.3967      2.00000
    113      -5.2293      2.00000
    114      -5.1746      2.00000
    115      -4.9537      2.00000
    116      -4.8702      2.00000
    117      -4.6710      2.00000
    118      -4.6404      2.00000
    119      -4.6190      2.00000
    120      -4.5571      2.00000
    121      -4.4269      0.00000
    122      -4.3515      0.00000
    123      -3.8589      0.00000
    124      -3.8325      0.00000
    125      -3.6815      0.00000
    126      -3.4835      0.00000
    127      -3.1377      0.00000
    128      -3.0134      0.00000
    129      -2.8519      0.00000
    130      -2.7691      0.00000
    131      -2.6345      0.00000
    132      -2.5224      0.00000
    133      -2.3882      0.00000
    134      -2.3157      0.00000
    135      -2.0778      0.00000
    136      -1.9831      0.00000
    137      -1.9290      0.00000
    138      -1.8700      0.00000
    139      -1.7424      0.00000
    140      -1.6490      0.00000
    141      -1.5825      0.00000
    142      -1.4194      0.00000
    143      -1.3289      0.00000
    144      -1.2173      0.00000
    145      -1.1578      0.00000
    146      -1.0933      0.00000
    147      -1.0053      0.00000
    148      -1.0040      0.00000
    149      -0.9891      0.00000
    150      -0.7721      0.00000
    151      -0.7231      0.00000
    152      -0.6918      0.00000
    153      -0.6788      0.00000
    154      -0.4946      0.00000
    155      -0.4453      0.00000
    156      -0.3568      0.00000
    157      -0.2926      0.00000
    158      -0.2079      0.00000
    159      -0.1203      0.00000
    160      -0.0800      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8254      2.00000
      2     -25.7180      2.00000
      3     -25.4421      2.00000
      4     -24.9822      2.00000
      5     -24.6910      2.00000
      6     -24.3821      2.00000
      7     -24.0424      2.00000
      8     -23.7218      2.00000
      9     -23.4003      2.00000
     10     -23.0745      2.00000
     11     -22.7513      2.00000
     12     -22.4282      2.00000
     13     -22.1044      2.00000
     14     -21.7820      2.00000
     15     -21.4594      2.00000
     16     -21.1342      2.00000
     17     -20.8162      2.00000
     18     -20.4959      2.00000
     19     -20.1525      2.00000
     20     -19.8622      2.00000
     21     -19.5694      2.00000
     22     -19.0657      2.00000
     23     -18.9789      2.00000
     24     -18.9084      2.00000
     25     -17.5852      2.00000
     26     -17.4615      2.00000
     27     -16.9943      2.00000
     28     -16.6165      2.00000
     29     -16.3360      2.00000
     30     -16.0095      2.00000
     31     -15.6750      2.00000
     32     -15.3569      2.00000
     33     -15.0328      2.00000
     34     -14.7075      2.00000
     35     -14.3846      2.00000
     36     -14.0611      2.00000
     37     -13.7375      2.00000
     38     -13.4148      2.00000
     39     -13.0920      2.00000
     40     -12.7680      2.00000
     41     -12.4479      2.00000
     42     -12.4461      2.00000
     43     -12.2671      2.00000
     44     -12.1264      2.00000
     45     -11.9927      2.00000
     46     -11.7930      2.00000
     47     -11.7714      2.00000
     48     -11.6891      2.00000
     49     -11.6314      2.00000
     50     -11.4970      2.00000
     51     -11.4874      2.00000
     52     -11.4818      2.00000
     53     -11.2720      2.00000
     54     -11.2167      2.00000
     55     -11.1817      2.00000
     56     -11.1751      2.00000
     57     -10.9244      2.00000
     58     -10.8084      2.00000
     59     -10.7747      2.00000
     60     -10.7670      2.00000
     61     -10.6006      2.00000
     62     -10.5076      2.00000
     63     -10.4906      2.00000
     64     -10.4710      2.00000
     65     -10.3474      2.00000
     66     -10.2720      2.00000
     67     -10.1751      2.00000
     68     -10.1609      2.00000
     69      -9.9484      2.00000
     70      -9.8443      2.00000
     71      -9.8248      2.00000
     72      -9.6250      2.00000
     73      -9.5211      2.00000
     74      -9.5028      2.00000
     75      -9.3008      2.00000
     76      -9.1988      2.00000
     77      -9.1810      2.00000
     78      -8.9773      2.00000
     79      -8.8744      2.00000
     80      -8.8558      2.00000
     81      -8.6541      2.00000
     82      -8.5511      2.00000
     83      -8.5324      2.00000
     84      -8.3306      2.00000
     85      -8.2280      2.00000
     86      -8.2092      2.00000
     87      -8.0079      2.00000
     88      -7.9051      2.00000
     89      -7.8856      2.00000
     90      -7.6853      2.00000
     91      -7.5821      2.00000
     92      -7.5631      2.00000
     93      -7.3612      2.00000
     94      -7.2591      2.00000
     95      -7.2403      2.00000
     96      -7.0401      2.00000
     97      -6.9371      2.00000
     98      -6.9157      2.00000
     99      -6.7198      2.00000
    100      -6.6121      2.00000
    101      -6.5972      2.00000
    102      -6.3840      2.00000
    103      -6.2836      2.00000
    104      -6.2756      2.00000
    105      -6.0699      2.00000
    106      -5.9484      2.00000
    107      -5.9365      2.00000
    108      -5.7620      2.00000
    109      -5.6413      2.00000
    110      -5.6008      2.00000
    111      -5.3587      2.00000
    112      -5.3386      2.00000
    113      -5.1547      2.00000
    114      -4.9837      2.00000
    115      -4.8384      2.00000
    116      -4.6813      2.00000
    117      -4.6758      2.00000
    118      -4.6356      2.00000
    119      -4.5147      2.00000
    120      -4.5142      2.10223
    121      -4.4917      0.17864
    122      -4.2964      0.00000
    123      -4.0891      0.00000
    124      -3.8473      0.00000
    125      -3.5106      0.00000
    126      -3.4592      0.00000
    127      -3.2934      0.00000
    128      -3.2701      0.00000
    129      -3.1372      0.00000
    130      -3.0510      0.00000
    131      -2.9053      0.00000
    132      -2.8887      0.00000
    133      -2.7689      0.00000
    134      -2.6596      0.00000
    135      -2.4693      0.00000
    136      -2.3885      0.00000
    137      -2.3152      0.00000
    138      -2.2258      0.00000
    139      -2.1620      0.00000
    140      -2.1334      0.00000
    141      -1.9651      0.00000
    142      -1.9064      0.00000
    143      -1.8389      0.00000
    144      -1.8382      0.00000
    145      -1.6388      0.00000
    146      -1.5266      0.00000
    147      -1.5027      0.00000
    148      -1.3164      0.00000
    149      -1.2640      0.00000
    150      -1.1811      0.00000
    151      -1.0797      0.00000
    152      -0.9926      0.00000
    153      -0.8965      0.00000
    154      -0.8581      0.00000
    155      -0.8014      0.00000
    156      -0.6689      0.00000
    157      -0.6186      0.00000
    158      -0.5330      0.00000
    159      -0.3522      0.00000
    160      -0.3216      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.8125      2.00000
      2     -25.7112      2.00000
      3     -25.4333      2.00000
      4     -24.9727      2.00000
      5     -24.6821      2.00000
      6     -24.3731      2.00000
      7     -24.0333      2.00000
      8     -23.7128      2.00000
      9     -23.3913      2.00000
     10     -23.0655      2.00000
     11     -22.7423      2.00000
     12     -22.4192      2.00000
     13     -22.0954      2.00000
     14     -21.7730      2.00000
     15     -21.4503      2.00000
     16     -21.1251      2.00000
     17     -20.8072      2.00000
     18     -20.4870      2.00000
     19     -20.1433      2.00000
     20     -19.8531      2.00000
     21     -19.5607      2.00000
     22     -19.0548      2.00000
     23     -18.9705      2.00000
     24     -18.9047      2.00000
     25     -17.5639      2.00000
     26     -17.4399      2.00000
     27     -16.9723      2.00000
     28     -16.5939      2.00000
     29     -16.3135      2.00000
     30     -15.9870      2.00000
     31     -15.6525      2.00000
     32     -15.3344      2.00000
     33     -15.0103      2.00000
     34     -14.6850      2.00000
     35     -14.3621      2.00000
     36     -14.0386      2.00000
     37     -13.7150      2.00000
     38     -13.3923      2.00000
     39     -13.0695      2.00000
     40     -12.7455      2.00000
     41     -12.4254      2.00000
     42     -12.4183      2.00000
     43     -12.2610      2.00000
     44     -12.1039      2.00000
     45     -11.9941      2.00000
     46     -11.9051      2.00000
     47     -11.7705      2.00000
     48     -11.7400      2.00000
     49     -11.6863      2.00000
     50     -11.5732      2.00000
     51     -11.4977      2.00000
     52     -11.4649      2.00000
     53     -11.3415      2.00000
     54     -11.2707      2.00000
     55     -11.1654      2.00000
     56     -11.1527      2.00000
     57     -10.9579      2.00000
     58     -10.8910      2.00000
     59     -10.7982      2.00000
     60     -10.7443      2.00000
     61     -10.6374      2.00000
     62     -10.5713      2.00000
     63     -10.4852      2.00000
     64     -10.4826      2.00000
     65     -10.3266      2.00000
     66     -10.3119      2.00000
     67     -10.2547      2.00000
     68     -10.1652      2.00000
     69      -9.9858      2.00000
     70      -9.9243      2.00000
     71      -9.8354      2.00000
     72      -9.6627      2.00000
     73      -9.6008      2.00000
     74      -9.5125      2.00000
     75      -9.3390      2.00000
     76      -9.2783      2.00000
     77      -9.1898      2.00000
     78      -9.0151      2.00000
     79      -8.9539      2.00000
     80      -8.8656      2.00000
     81      -8.6918      2.00000
     82      -8.6304      2.00000
     83      -8.5423      2.00000
     84      -8.3683      2.00000
     85      -8.3072      2.00000
     86      -8.2192      2.00000
     87      -8.0454      2.00000
     88      -7.9839      2.00000
     89      -7.8963      2.00000
     90      -7.7228      2.00000
     91      -7.6613      2.00000
     92      -7.5733      2.00000
     93      -7.3989      2.00000
     94      -7.3383      2.00000
     95      -7.2502      2.00000
     96      -7.0772      2.00000
     97      -7.0147      2.00000
     98      -6.9287      2.00000
     99      -6.7573      2.00000
    100      -6.6952      2.00000
    101      -6.6037      2.00000
    102      -6.4250      2.00000
    103      -6.3694      2.00000
    104      -6.2748      2.00000
    105      -6.1055      2.00000
    106      -6.0380      2.00000
    107      -5.9433      2.00000
    108      -5.8028      2.00000
    109      -5.7326      2.00000
    110      -5.6002      2.00000
    111      -5.4443      2.00000
    112      -5.3596      2.00000
    113      -5.1566      2.00000
    114      -5.0503      2.00000
    115      -4.8976      2.00000
    116      -4.8061      2.00000
    117      -4.6519      2.00000
    118      -4.6403      2.00000
    119      -4.5762      2.00000
    120      -4.4962      2.00125
    121      -4.3576     -0.07895
    122      -4.0241      0.00000
    123      -3.9239      0.00000
    124      -3.8458      0.00000
    125      -3.6873      0.00000
    126      -3.6733      0.00000
    127      -3.3017      0.00000
    128      -3.2271      0.00000
    129      -2.9328      0.00000
    130      -2.8832      0.00000
    131      -2.8485      0.00000
    132      -2.7635      0.00000
    133      -2.6251      0.00000
    134      -2.5491      0.00000
    135      -2.4983      0.00000
    136      -2.4215      0.00000
    137      -2.2409      0.00000
    138      -2.1648      0.00000
    139      -2.0217      0.00000
    140      -1.9129      0.00000
    141      -1.8920      0.00000
    142      -1.8251      0.00000
    143      -1.7823      0.00000
    144      -1.5800      0.00000
    145      -1.5351      0.00000
    146      -1.5008      0.00000
    147      -1.4577      0.00000
    148      -1.2550      0.00000
    149      -1.1756      0.00000
    150      -1.1595      0.00000
    151      -0.9310      0.00000
    152      -0.8982      0.00000
    153      -0.8484      0.00000
    154      -0.7138      0.00000
    155      -0.6065      0.00000
    156      -0.5522      0.00000
    157      -0.5246      0.00000
    158      -0.4344      0.00000
    159      -0.2833      0.00000
    160      -0.2257      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.7909      2.00000
      2     -25.7005      2.00000
      3     -25.4190      2.00000
      4     -24.9573      2.00000
      5     -24.6675      2.00000
      6     -24.3586      2.00000
      7     -24.0185      2.00000
      8     -23.6981      2.00000
      9     -23.3766      2.00000
     10     -23.0508      2.00000
     11     -22.7276      2.00000
     12     -22.4045      2.00000
     13     -22.0807      2.00000
     14     -21.7583      2.00000
     15     -21.4357      2.00000
     16     -21.1104      2.00000
     17     -20.7925      2.00000
     18     -20.4724      2.00000
     19     -20.1284      2.00000
     20     -19.8384      2.00000
     21     -19.5466      2.00000
     22     -19.0368      2.00000
     23     -18.9565      2.00000
     24     -18.8992      2.00000
     25     -17.5289      2.00000
     26     -17.4043      2.00000
     27     -16.9358      2.00000
     28     -16.5566      2.00000
     29     -16.2765      2.00000
     30     -15.9498      2.00000
     31     -15.6154      2.00000
     32     -15.2973      2.00000
     33     -14.9732      2.00000
     34     -14.6480      2.00000
     35     -14.3250      2.00000
     36     -14.0016      2.00000
     37     -13.6779      2.00000
     38     -13.3553      2.00000
     39     -13.0324      2.00000
     40     -12.7084      2.00000
     41     -12.3926      2.00000
     42     -12.3883      2.00000
     43     -12.2708      2.00000
     44     -12.1268      2.00000
     45     -12.0669      2.00000
     46     -12.0362      2.00000
     47     -11.8246      2.00000
     48     -11.7535      2.00000
     49     -11.7334      2.00000
     50     -11.6856      2.00000
     51     -11.5060      2.00000
     52     -11.4279      2.00000
     53     -11.4218      2.00000
     54     -11.3234      2.00000
     55     -11.1739      2.00000
     56     -11.1158      2.00000
     57     -11.0669      2.00000
     58     -10.9826      2.00000
     59     -10.8139      2.00000
     60     -10.7396      2.00000
     61     -10.7066      2.00000
     62     -10.6599      2.00000
     63     -10.4954      2.00000
     64     -10.4479      2.00000
     65     -10.4118      2.00000
     66     -10.3333      2.00000
     67     -10.2928      2.00000
     68     -10.1755      2.00000
     69     -10.0878      2.00000
     70     -10.0086      2.00000
     71      -9.8471      2.00000
     72      -9.7637      2.00000
     73      -9.6853      2.00000
     74      -9.5239      2.00000
     75      -9.4397      2.00000
     76      -9.3614      2.00000
     77      -9.2010      2.00000
     78      -9.1160      2.00000
     79      -9.0378      2.00000
     80      -8.8769      2.00000
     81      -8.7925      2.00000
     82      -8.7145      2.00000
     83      -8.5535      2.00000
     84      -8.4690      2.00000
     85      -8.3911      2.00000
     86      -8.2303      2.00000
     87      -8.1460      2.00000
     88      -8.0681      2.00000
     89      -7.9075      2.00000
     90      -7.8231      2.00000
     91      -7.7457      2.00000
     92      -7.5845      2.00000
     93      -7.4995      2.00000
     94      -7.4221      2.00000
     95      -7.2613      2.00000
     96      -7.1778      2.00000
     97      -7.0997      2.00000
     98      -6.9402      2.00000
     99      -6.8569      2.00000
    100      -6.7803      2.00000
    101      -6.6164      2.00000
    102      -6.5276      2.00000
    103      -6.4486      2.00000
    104      -6.2880      2.00000
    105      -6.2089      2.00000
    106      -6.1233      2.00000
    107      -5.9634      2.00000
    108      -5.8993      2.00000
    109      -5.8085      2.00000
    110      -5.6359      2.00000
    111      -5.5397      2.00000
    112      -5.3937      2.00000
    113      -5.2224      2.00000
    114      -5.1654      2.00000
    115      -4.9652      2.00000
    116      -4.8825      2.00000
    117      -4.6698      2.00000
    118      -4.6420      2.00000
    119      -4.6167      2.00000
    120      -4.5517      2.00000
    121      -4.4095      0.00000
    122      -4.3229      0.00000
    123      -3.8763      0.00000
    124      -3.8191      0.00000
    125      -3.6894      0.00000
    126      -3.4730      0.00000
    127      -3.1313      0.00000
    128      -3.0247      0.00000
    129      -2.8062      0.00000
    130      -2.7596      0.00000
    131      -2.6694      0.00000
    132      -2.5065      0.00000
    133      -2.3832      0.00000
    134      -2.3336      0.00000
    135      -2.0598      0.00000
    136      -2.0177      0.00000
    137      -1.9382      0.00000
    138      -1.8202      0.00000
    139      -1.7164      0.00000
    140      -1.6821      0.00000
    141      -1.6501      0.00000
    142      -1.5486      0.00000
    143      -1.3909      0.00000
    144      -1.3622      0.00000
    145      -1.1780      0.00000
    146      -1.0642      0.00000
    147      -1.0370      0.00000
    148      -0.9434      0.00000
    149      -0.9261      0.00000
    150      -0.7556      0.00000
    151      -0.7387      0.00000
    152      -0.7132      0.00000
    153      -0.5812      0.00000
    154      -0.4912      0.00000
    155      -0.4149      0.00000
    156      -0.4059      0.00000
    157      -0.3898      0.00000
    158      -0.2008      0.00000
    159      -0.0923      0.00000
    160       0.0049      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8246      2.00000
      2     -25.7191      2.00000
      3     -25.4418      2.00000
      4     -24.9821      2.00000
      5     -24.6911      2.00000
      6     -24.3821      2.00000
      7     -24.0424      2.00000
      8     -23.7218      2.00000
      9     -23.4003      2.00000
     10     -23.0745      2.00000
     11     -22.7513      2.00000
     12     -22.4282      2.00000
     13     -22.1044      2.00000
     14     -21.7820      2.00000
     15     -21.4593      2.00000
     16     -21.1342      2.00000
     17     -20.8162      2.00000
     18     -20.4959      2.00000
     19     -20.1525      2.00000
     20     -19.8622      2.00000
     21     -19.5693      2.00000
     22     -19.0648      2.00000
     23     -18.9819      2.00000
     24     -18.9064      2.00000
     25     -17.5862      2.00000
     26     -17.4621      2.00000
     27     -16.9933      2.00000
     28     -16.6157      2.00000
     29     -16.3358      2.00000
     30     -16.0093      2.00000
     31     -15.6750      2.00000
     32     -15.3569      2.00000
     33     -15.0329      2.00000
     34     -14.7076      2.00000
     35     -14.3847      2.00000
     36     -14.0612      2.00000
     37     -13.7375      2.00000
     38     -13.4149      2.00000
     39     -13.0920      2.00000
     40     -12.7681      2.00000
     41     -12.4489      2.00000
     42     -12.4479      2.00000
     43     -12.2941      2.00000
     44     -12.1265      2.00000
     45     -11.9479      2.00000
     46     -11.7931      2.00000
     47     -11.7769      2.00000
     48     -11.6799      2.00000
     49     -11.6495      2.00000
     50     -11.4975      2.00000
     51     -11.4875      2.00000
     52     -11.4787      2.00000
     53     -11.2876      2.00000
     54     -11.2106      2.00000
     55     -11.1749      2.00000
     56     -11.1713      2.00000
     57     -10.9296      2.00000
     58     -10.8013      2.00000
     59     -10.7742      2.00000
     60     -10.7666      2.00000
     61     -10.6100      2.00000
     62     -10.5060      2.00000
     63     -10.4838      2.00000
     64     -10.4722      2.00000
     65     -10.3501      2.00000
     66     -10.2796      2.00000
     67     -10.1669      2.00000
     68     -10.1602      2.00000
     69      -9.9552      2.00000
     70      -9.8371      2.00000
     71      -9.8245      2.00000
     72      -9.6322      2.00000
     73      -9.5139      2.00000
     74      -9.5029      2.00000
     75      -9.3080      2.00000
     76      -9.1914      2.00000
     77      -9.1808      2.00000
     78      -8.9844      2.00000
     79      -8.8672      2.00000
     80      -8.8556      2.00000
     81      -8.6611      2.00000
     82      -8.5438      2.00000
     83      -8.5323      2.00000
     84      -8.3377      2.00000
     85      -8.2208      2.00000
     86      -8.2091      2.00000
     87      -8.0149      2.00000
     88      -7.8980      2.00000
     89      -7.8855      2.00000
     90      -7.6920      2.00000
     91      -7.5749      2.00000
     92      -7.5630      2.00000
     93      -7.3686      2.00000
     94      -7.2518      2.00000
     95      -7.2401      2.00000
     96      -7.0469      2.00000
     97      -6.9312      2.00000
     98      -6.9156      2.00000
     99      -6.7254      2.00000
    100      -6.6056      2.00000
    101      -6.5971      2.00000
    102      -6.3922      2.00000
    103      -6.2775      2.00000
    104      -6.2753      2.00000
    105      -6.0765      2.00000
    106      -5.9462      2.00000
    107      -5.9366      2.00000
    108      -5.7534      2.00000
    109      -5.6417      2.00000
    110      -5.5986      2.00000
    111      -5.3641      2.00000
    112      -5.3372      2.00000
    113      -5.1517      2.00000
    114      -4.9815      2.00000
    115      -4.8381      2.00000
    116      -4.6853      2.00000
    117      -4.6821      2.00000
    118      -4.6321      2.00000
    119      -4.5675      2.00000
    120      -4.5073      2.00000
    121      -4.4976      0.53176
    122      -4.1951      0.00000
    123      -4.0754      0.00000
    124      -3.8116      0.00000
    125      -3.5148      0.00000
    126      -3.4985      0.00000
    127      -3.4900      0.00000
    128      -3.2482      0.00000
    129      -3.1501      0.00000
    130      -3.0807      0.00000
    131      -2.9145      0.00000
    132      -2.9092      0.00000
    133      -2.7946      0.00000
    134      -2.6334      0.00000
    135      -2.5575      0.00000
    136      -2.4675      0.00000
    137      -2.3862      0.00000
    138      -2.2989      0.00000
    139      -2.1546      0.00000
    140      -2.1372      0.00000
    141      -1.9551      0.00000
    142      -1.8852      0.00000
    143      -1.8380      0.00000
    144      -1.7007      0.00000
    145      -1.6052      0.00000
    146      -1.5019      0.00000
    147      -1.3122      0.00000
    148      -1.2817      0.00000
    149      -1.1798      0.00000
    150      -1.0868      0.00000
    151      -1.0002      0.00000
    152      -0.9786      0.00000
    153      -0.8578      0.00000
    154      -0.6697      0.00000
    155      -0.6487      0.00000
    156      -0.5326      0.00000
    157      -0.4813      0.00000
    158      -0.3972      0.00000
    159      -0.3352      0.00000
    160      -0.1665      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.8119      2.00000
      2     -25.7119      2.00000
      3     -25.4331      2.00000
      4     -24.9727      2.00000
      5     -24.6821      2.00000
      6     -24.3731      2.00000
      7     -24.0333      2.00000
      8     -23.7128      2.00000
      9     -23.3913      2.00000
     10     -23.0655      2.00000
     11     -22.7423      2.00000
     12     -22.4192      2.00000
     13     -22.0954      2.00000
     14     -21.7730      2.00000
     15     -21.4503      2.00000
     16     -21.1251      2.00000
     17     -20.8072      2.00000
     18     -20.4869      2.00000
     19     -20.1433      2.00000
     20     -19.8531      2.00000
     21     -19.5606      2.00000
     22     -19.0541      2.00000
     23     -18.9728      2.00000
     24     -18.9031      2.00000
     25     -17.5642      2.00000
     26     -17.4401      2.00000
     27     -16.9720      2.00000
     28     -16.5936      2.00000
     29     -16.3134      2.00000
     30     -15.9869      2.00000
     31     -15.6525      2.00000
     32     -15.3344      2.00000
     33     -15.0104      2.00000
     34     -14.6851      2.00000
     35     -14.3622      2.00000
     36     -14.0387      2.00000
     37     -13.7150      2.00000
     38     -13.3924      2.00000
     39     -13.0695      2.00000
     40     -12.7456      2.00000
     41     -12.4254      2.00000
     42     -12.4228      2.00000
     43     -12.2743      2.00000
     44     -12.1040      2.00000
     45     -11.9611      2.00000
     46     -11.9034      2.00000
     47     -11.7706      2.00000
     48     -11.7676      2.00000
     49     -11.6576      2.00000
     50     -11.5917      2.00000
     51     -11.4912      2.00000
     52     -11.4649      2.00000
     53     -11.3398      2.00000
     54     -11.2776      2.00000
     55     -11.1691      2.00000
     56     -11.1528      2.00000
     57     -10.9489      2.00000
     58     -10.8867      2.00000
     59     -10.8107      2.00000
     60     -10.7443      2.00000
     61     -10.6290      2.00000
     62     -10.5692      2.00000
     63     -10.4927      2.00000
     64     -10.4838      2.00000
     65     -10.3283      2.00000
     66     -10.3058      2.00000
     67     -10.2520      2.00000
     68     -10.1745      2.00000
     69      -9.9790      2.00000
     70      -9.9207      2.00000
     71      -9.8459      2.00000
     72      -9.6558      2.00000
     73      -9.5976      2.00000
     74      -9.5227      2.00000
     75      -9.3323      2.00000
     76      -9.2751      2.00000
     77      -9.1999      2.00000
     78      -9.0084      2.00000
     79      -8.9505      2.00000
     80      -8.8758      2.00000
     81      -8.6850      2.00000
     82      -8.6270      2.00000
     83      -8.5525      2.00000
     84      -8.3617      2.00000
     85      -8.3038      2.00000
     86      -8.2294      2.00000
     87      -8.0387      2.00000
     88      -7.9804      2.00000
     89      -7.9066      2.00000
     90      -7.7161      2.00000
     91      -7.6578      2.00000
     92      -7.5836      2.00000
     93      -7.3924      2.00000
     94      -7.3347      2.00000
     95      -7.2604      2.00000
     96      -7.0704      2.00000
     97      -7.0111      2.00000
     98      -6.9397      2.00000
     99      -6.7506      2.00000
    100      -6.6915      2.00000
    101      -6.6142      2.00000
    102      -6.4185      2.00000
    103      -6.3664      2.00000
    104      -6.2858      2.00000
    105      -6.0978      2.00000
    106      -6.0340      2.00000
    107      -5.9573      2.00000
    108      -5.7913      2.00000
    109      -5.7285      2.00000
    110      -5.6132      2.00000
    111      -5.4417      2.00000
    112      -5.3558      2.00000
    113      -5.1566      2.00000
    114      -5.0322      2.00000
    115      -4.9198      2.00000
    116      -4.8078      2.00000
    117      -4.6547      2.00000
    118      -4.6359      2.00000
    119      -4.5761      2.00000
    120      -4.4953      2.00000
    121      -4.4064     -0.14989
    122      -3.9599      0.00000
    123      -3.8680      0.00000
    124      -3.8225      0.00000
    125      -3.6773      0.00000
    126      -3.6404      0.00000
    127      -3.3091      0.00000
    128      -3.2073      0.00000
    129      -3.1290      0.00000
    130      -2.8991      0.00000
    131      -2.8772      0.00000
    132      -2.7577      0.00000
    133      -2.6842      0.00000
    134      -2.5558      0.00000
    135      -2.4927      0.00000
    136      -2.4219      0.00000
    137      -2.2515      0.00000
    138      -2.2223      0.00000
    139      -2.1368      0.00000
    140      -2.0217      0.00000
    141      -1.9111      0.00000
    142      -1.8607      0.00000
    143      -1.7869      0.00000
    144      -1.5883      0.00000
    145      -1.5551      0.00000
    146      -1.4811      0.00000
    147      -1.3206      0.00000
    148      -1.2614      0.00000
    149      -1.1639      0.00000
    150      -0.9394      0.00000
    151      -0.9034      0.00000
    152      -0.8376      0.00000
    153      -0.7150      0.00000
    154      -0.6150      0.00000
    155      -0.6064      0.00000
    156      -0.5143      0.00000
    157      -0.2946      0.00000
    158      -0.2883      0.00000
    159      -0.1914      0.00000
    160      -0.1021      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.7909      2.00000
      2     -25.7006      2.00000
      3     -25.4190      2.00000
      4     -24.9573      2.00000
      5     -24.6675      2.00000
      6     -24.3586      2.00000
      7     -24.0185      2.00000
      8     -23.6981      2.00000
      9     -23.3766      2.00000
     10     -23.0508      2.00000
     11     -22.7276      2.00000
     12     -22.4045      2.00000
     13     -22.0807      2.00000
     14     -21.7583      2.00000
     15     -21.4357      2.00000
     16     -21.1104      2.00000
     17     -20.7925      2.00000
     18     -20.4724      2.00000
     19     -20.1284      2.00000
     20     -19.8384      2.00000
     21     -19.5465      2.00000
     22     -19.0367      2.00000
     23     -18.9570      2.00000
     24     -18.8989      2.00000
     25     -17.5282      2.00000
     26     -17.4040      2.00000
     27     -16.9368      2.00000
     28     -16.5570      2.00000
     29     -16.2764      2.00000
     30     -15.9500      2.00000
     31     -15.6154      2.00000
     32     -15.2973      2.00000
     33     -14.9733      2.00000
     34     -14.6480      2.00000
     35     -14.3250      2.00000
     36     -14.0016      2.00000
     37     -13.6779      2.00000
     38     -13.3553      2.00000
     39     -13.0324      2.00000
     40     -12.7084      2.00000
     41     -12.3883      2.00000
     42     -12.3762      2.00000
     43     -12.2675      2.00000
     44     -12.1626      2.00000
     45     -12.0669      2.00000
     46     -12.0505      2.00000
     47     -11.8000      2.00000
     48     -11.7334      2.00000
     49     -11.7226      2.00000
     50     -11.6481      2.00000
     51     -11.5459      2.00000
     52     -11.4505      2.00000
     53     -11.4278      2.00000
     54     -11.3106      2.00000
     55     -11.1842      2.00000
     56     -11.1162      2.00000
     57     -11.0759      2.00000
     58     -10.9690      2.00000
     59     -10.8199      2.00000
     60     -10.7397      2.00000
     61     -10.7074      2.00000
     62     -10.6415      2.00000
     63     -10.5066      2.00000
     64     -10.4470      2.00000
     65     -10.4203      2.00000
     66     -10.3197      2.00000
     67     -10.2922      2.00000
     68     -10.1844      2.00000
     69     -10.0949      2.00000
     70      -9.9944      2.00000
     71      -9.8554      2.00000
     72      -9.7693      2.00000
     73      -9.6703      2.00000
     74      -9.5331      2.00000
     75      -9.4462      2.00000
     76      -9.3469      2.00000
     77      -9.2099      2.00000
     78      -9.1225      2.00000
     79      -9.0232      2.00000
     80      -8.8857      2.00000
     81      -8.7988      2.00000
     82      -8.6998      2.00000
     83      -8.5624      2.00000
     84      -8.4755      2.00000
     85      -8.3765      2.00000
     86      -8.2392      2.00000
     87      -8.1524      2.00000
     88      -8.0534      2.00000
     89      -7.9163      2.00000
     90      -7.8297      2.00000
     91      -7.7312      2.00000
     92      -7.5933      2.00000
     93      -7.5060      2.00000
     94      -7.4076      2.00000
     95      -7.2701      2.00000
     96      -7.1841      2.00000
     97      -7.0845      2.00000
     98      -6.9493      2.00000
     99      -6.8639      2.00000
    100      -6.7665      2.00000
    101      -6.6247      2.00000
    102      -6.5339      2.00000
    103      -6.4341      2.00000
    104      -6.2969      2.00000
    105      -6.2123      2.00000
    106      -6.1032      2.00000
    107      -5.9772      2.00000
    108      -5.9077      2.00000
    109      -5.8000      2.00000
    110      -5.6446      2.00000
    111      -5.5434      2.00000
    112      -5.3877      2.00000
    113      -5.2119      2.00000
    114      -5.1485      2.00000
    115      -4.9868      2.00000
    116      -4.9008      2.00000
    117      -4.6681      2.00000
    118      -4.6437      2.00000
    119      -4.6140      2.00000
    120      -4.5438      2.00000
    121      -4.3799      0.00000
    122      -4.2685      0.00000
    123      -3.9068      0.00000
    124      -3.8062      0.00000
    125      -3.7023      0.00000
    126      -3.4534      0.00000
    127      -3.1222      0.00000
    128      -3.0417      0.00000
    129      -2.7567      0.00000
    130      -2.7057      0.00000
    131      -2.7048      0.00000
    132      -2.4749      0.00000
    133      -2.4101      0.00000
    134      -2.3305      0.00000
    135      -2.0776      0.00000
    136      -2.0360      0.00000
    137      -2.0119      0.00000
    138      -1.9340      0.00000
    139      -1.7536      0.00000
    140      -1.6576      0.00000
    141      -1.6451      0.00000
    142      -1.4921      0.00000
    143      -1.4293      0.00000
    144      -1.3425      0.00000
    145      -1.3280      0.00000
    146      -1.1183      0.00000
    147      -1.1042      0.00000
    148      -1.0011      0.00000
    149      -0.9209      0.00000
    150      -0.8421      0.00000
    151      -0.7813      0.00000
    152      -0.6783      0.00000
    153      -0.6293      0.00000
    154      -0.4578      0.00000
    155      -0.3669      0.00000
    156      -0.3521      0.00000
    157      -0.3123      0.00000
    158      -0.1490      0.00000
    159      -0.1347      0.00000
    160      -0.0843      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
 10.522  14.000   0.003  -0.001  -0.000  -0.013   0.005   0.000
 14.000  18.626   0.004  -0.001  -0.000  -0.017   0.006   0.000
  0.003   0.004  -4.620   0.015  -0.000   9.025  -0.023   0.000
 -0.001  -0.001   0.015  -4.602   0.000  -0.023   8.998  -0.000
 -0.000  -0.000  -0.000   0.000  -4.595   0.000  -0.000   8.987
 -0.013  -0.017   9.025  -0.023   0.000 -19.785   0.036  -0.000
  0.005   0.006  -0.023   8.998  -0.000   0.036 -19.744   0.000
  0.000   0.000   0.000  -0.000   8.987  -0.000   0.000 -19.729
 total augmentation occupancy for first ion, spin component:           1
  8.620  -3.875   1.046  -0.562   0.000   0.194  -0.106   0.000
 -3.875   1.861  -0.649   0.339   0.000  -0.117   0.065   0.000
  1.046  -0.649   2.060  -0.462   0.000   0.205  -0.075   0.000
 -0.562   0.339  -0.462   1.478   0.000  -0.075   0.115   0.000
  0.000   0.000   0.000   0.000   1.201   0.000   0.000   0.073
  0.194  -0.117   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.106   0.065  -0.075   0.115   0.000  -0.011   0.011   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      6.6095: real time      6.6592
    FORLOC:  cpu time      0.6874: real time      0.6908
    FORNL :  cpu time     21.5198: real time     21.7034
    STRESS:  cpu time    111.7807: real time    112.7582
    FORCOR:  cpu time      2.2693: real time      2.2805
    FORHAR:  cpu time      1.1298: real time      1.1354
    MIXING:  cpu time      0.3046: real time      0.3063
    OFIELD:  cpu time      0.0002: real time      0.0005

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

         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)   -4.58045

 E6    (eV) :    -3.4202
 E8    (eV) :    -1.1603
 % E8        : 25.33
    FORVDW:  cpu time      0.5920: real time      0.5951

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    98.62861    98.62861    98.62861
  Ewald  284237.98650289698.18218************     0.00000 -2986.73049     0.00000
  Hartree288339.32725289827.04516************     0.00000  -809.86202    -0.00000
  E(xc)    -939.52380  -912.37829  -930.68137    -0.00000   -14.82373     0.00000
  Local  ************************574269.34775     0.00000  3443.62298    -0.00000
  n-local  -333.87723  -431.57805  -364.06860    -0.03259    55.05657     0.00858
  augment    13.89842    13.05165    13.57473    -0.00000     0.49618     0.00000
  Kinetic  4201.85446  3644.39900  4023.63091     0.12561   311.38351    -0.02195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.89214    -5.24341    -5.16915    -0.00000    -0.29016     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08803     3.96485     1.86033     0.00000    -1.14716     0.00000
  in kB      -0.05424     2.44311     1.14632     0.00000    -0.70687     0.00000
  external pressure =        1.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2600.13
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 66.471282840     0.000000000  0.000000000  0.015044091

  length of vectors
     4.018630062  9.733803303136.025265227     0.248841019  0.210234001  0.015044091


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.231E-14 0.150E+03 -.129E+04   0.440E-14 -.155E+03 0.130E+04   0.196E-19 0.384E+01 -.144E+01   0.231E-12 0.870E-01 0.414E+00
   0.220E-14 0.117E+03 -.846E+03   -.785E-14 -.123E+03 0.849E+03   0.651E-19 0.558E+01 -.302E+01   -.355E-12 0.227E-01 0.762E+00
   0.527E-13 0.110E+03 -.121E+04   -.989E-14 -.116E+03 0.121E+04   -.216E-20 0.570E+01 -.288E+01   0.679E-12 0.826E-01 0.563E+00
   0.180E-14 0.117E+03 0.823E+02   0.713E-14 -.122E+03 -.794E+02   0.434E-19 0.557E+01 -.302E+01   0.674E-12 -.457E-03 0.776E+00
   0.419E-13 0.117E+03 0.198E+03   0.496E-14 -.122E+03 -.195E+03   0.391E-19 0.557E+01 -.302E+01   0.630E-12 -.313E-02 0.776E+00
   0.276E-14 0.118E+03 0.546E+03   0.661E-14 -.123E+03 -.543E+03   -.102E-18 0.558E+01 -.303E+01   -.130E-12 -.179E-01 0.784E+00
   0.395E-13 0.117E+03 -.265E+03   -.345E-14 -.122E+03 0.268E+03   -.101E-18 0.557E+01 -.302E+01   -.179E-12 -.210E-02 0.772E+00
   0.355E-13 0.117E+03 0.429E+03   0.488E-14 -.122E+03 -.426E+03   0.403E-19 0.557E+01 -.302E+01   -.684E-12 0.528E-02 0.787E+00
   0.609E-15 0.115E+03 0.773E+03   -.857E-15 -.120E+03 -.770E+03   -.626E-20 0.557E+01 -.301E+01   0.573E-12 0.689E-01 0.835E+00
   0.347E-15 0.117E+03 -.149E+03   -.399E-14 -.122E+03 0.152E+03   0.581E-19 0.557E+01 -.302E+01   -.104E-12 -.130E-02 0.773E+00
   -.789E-15 0.117E+03 0.314E+03   0.178E-14 -.122E+03 -.311E+03   0.912E-19 0.557E+01 -.302E+01   -.195E-12 0.210E-02 0.774E+00
   0.337E-13 0.116E+03 0.663E+03   0.694E-15 -.121E+03 -.660E+03   -.726E-19 0.556E+01 -.302E+01   0.641E-12 0.585E-02 0.754E+00
   0.404E-13 0.117E+03 -.497E+03   -.357E-14 -.122E+03 0.499E+03   -.752E-19 0.557E+01 -.302E+01   0.147E-11 0.190E-02 0.770E+00
   -.755E-15 0.109E+03 -.107E+04   -.677E-14 -.114E+03 0.107E+04   -.238E-19 0.558E+01 -.305E+01   -.836E-12 -.718E-01 0.693E+00
   0.512E-13 0.961E+02 0.111E+04   -.725E-14 -.102E+03 -.110E+04   -.252E-19 0.499E+01 -.293E+01   0.516E-12 0.549E-01 0.522E+00
   0.443E-13 0.115E+03 -.727E+03   -.731E-14 -.121E+03 0.730E+03   -.326E-19 0.558E+01 -.303E+01   0.262E-12 -.721E-02 0.757E+00
   0.377E-14 0.117E+03 -.381E+03   -.947E-14 -.122E+03 0.383E+03   0.287E-20 0.557E+01 -.302E+01   0.192E-11 -.152E-02 0.768E+00
   -.186E-14 0.117E+03 -.611E+03   -.972E-14 -.123E+03 0.614E+03   -.703E-19 0.557E+01 -.302E+01   0.740E-12 -.484E-02 0.774E+00
   0.680E-15 0.150E+03 0.119E+04   -.802E-14 -.154E+03 -.119E+04   0.673E-20 0.558E+01 -.354E+01   0.145E-12 -.700E+00 0.431E+00
   -.585E-15 0.112E+03 0.102E+04   -.102E-13 -.118E+03 -.102E+04   -.493E-19 0.557E+01 -.298E+01   -.488E-12 0.283E-01 0.581E+00
   0.444E-13 0.117E+03 -.334E+02   -.854E-15 -.122E+03 0.363E+02   0.722E-19 0.557E+01 -.302E+01   0.711E-12 -.825E-03 0.773E+00
   0.432E-13 0.125E+03 0.891E+03   -.766E-14 -.130E+03 -.888E+03   0.955E-19 0.565E+01 -.306E+01   -.459E-12 -.122E+00 0.859E+00
   0.391E-13 0.122E+03 -.957E+03   -.114E-13 -.127E+03 0.959E+03   -.155E-19 0.553E+01 -.300E+01   0.162E-12 -.676E-02 0.802E+00
   0.355E-13 0.112E+03 -.135E+04   0.690E-15 -.116E+03 0.135E+04   -.108E-18 0.398E+01 -.188E+01   0.144E-11 -.167E+00 0.176E+00
   0.532E-14 0.286E+02 -.808E+02   -.954E-15 -.336E+02 0.835E+02   0.545E-20 0.527E+01 -.291E+01   -.196E-13 -.174E-04 0.193E+00
   0.135E-15 0.288E+02 -.168E+03   -.631E-15 -.339E+02 0.170E+03   -.638E-21 0.527E+01 -.291E+01   0.695E-13 0.172E-03 0.194E+00
   0.684E-14 0.285E+02 -.139E+03   -.757E-15 -.336E+02 0.142E+03   -.410E-20 0.527E+01 -.291E+01   0.206E-12 0.122E-02 0.192E+00
   0.601E-14 0.285E+02 -.229E+02   -.149E-14 -.336E+02 0.257E+02   0.170E-20 0.527E+01 -.291E+01   0.360E-13 0.184E-03 0.193E+00
   0.124E-14 0.285E+02 -.110E+03   -.783E-15 -.336E+02 0.112E+03   0.431E-20 0.527E+01 -.291E+01   0.347E-12 -.249E-03 0.192E+00
   0.189E-15 0.285E+02 -.519E+02   -.174E-14 -.336E+02 0.546E+02   0.223E-20 0.527E+01 -.291E+01   -.108E-12 0.243E-03 0.193E+00
   0.582E-14 0.304E+02 -.254E+03   0.376E-15 -.355E+02 0.257E+03   0.167E-20 0.526E+01 -.291E+01   0.541E-13 0.690E-02 0.199E+00
   0.608E-17 0.285E+02 0.599E+01   -.168E-14 -.336E+02 -.327E+01   0.440E-20 0.527E+01 -.291E+01   0.186E-12 -.150E-03 0.194E+00
   -.382E-15 0.287E+02 0.122E+03   -.730E-15 -.337E+02 -.119E+03   0.286E-20 0.527E+01 -.291E+01   -.131E-12 -.300E-02 0.194E+00
   0.450E-14 0.285E+02 0.349E+02   -.156E-14 -.336E+02 -.322E+02   0.543E-20 0.527E+01 -.291E+01   0.118E-12 -.324E-03 0.194E+00
   0.127E-14 0.454E+02 -.340E+03   0.852E-15 -.501E+02 0.343E+03   -.899E-20 0.520E+01 -.287E+01   -.220E-13 0.702E-01 0.594E-01
   0.717E-14 0.267E+02 0.262E+03   -.348E-14 -.318E+02 -.259E+03   0.474E-20 0.527E+01 -.291E+01   0.825E-13 0.171E-01 0.204E+00
   0.567E-14 0.282E+02 -.196E+03   -.136E-14 -.333E+02 0.199E+03   0.388E-20 0.527E+01 -.291E+01   0.389E-13 -.400E-02 0.190E+00
   -.142E-15 0.280E+02 -.226E+03   0.113E-14 -.331E+02 0.229E+03   0.399E-20 0.527E+01 -.291E+01   -.648E-13 0.583E-02 0.185E+00
   0.511E-14 0.216E+02 -.314E+03   0.160E-14 -.268E+02 0.317E+03   -.649E-20 0.527E+01 -.290E+01   0.106E-12 0.617E-02 0.120E+00
   0.457E-14 0.286E+02 0.927E+02   -.157E-14 -.337E+02 -.900E+02   0.564E-20 0.527E+01 -.291E+01   -.168E-12 -.131E-03 0.196E+00
   0.570E-15 0.286E+02 0.179E+03   -.186E-14 -.337E+02 -.176E+03   -.474E-20 0.526E+01 -.291E+01   0.238E-12 0.657E-02 0.208E+00
   0.231E-14 0.419E+02 -.348E+03   0.393E-15 -.466E+02 0.351E+03   0.220E-20 0.520E+01 -.285E+01   0.141E-12 -.173E-01 0.799E-02
   -.828E-15 0.285E+02 0.638E+02   -.170E-14 -.336E+02 -.611E+02   0.463E-20 0.527E+01 -.291E+01   0.983E-14 0.620E-03 0.194E+00
   0.732E-14 0.282E+02 0.151E+03   -.321E-14 -.333E+02 -.148E+03   -.142E-21 0.526E+01 -.291E+01   0.379E-13 0.376E-02 0.192E+00
   -.160E-15 0.264E+02 0.239E+03   -.331E-14 -.315E+02 -.236E+03   0.942E-20 0.527E+01 -.291E+01   -.110E-12 0.226E-01 0.177E+00
   0.705E-14 0.299E+02 0.209E+03   -.281E-14 -.349E+02 -.206E+03   0.824E-20 0.527E+01 -.291E+01   0.718E-13 -.236E-01 0.196E+00
   -.457E-16 0.387E+02 0.291E+03   -.309E-14 -.436E+02 -.288E+03   -.324E-20 0.524E+01 -.293E+01   0.402E-13 -.250E+00 0.195E+00
   -.121E-15 0.278E+02 -.280E+03   -.106E-14 -.329E+02 0.282E+03   -.104E-19 0.527E+01 -.292E+01   -.197E-12 -.360E-01 0.177E+00
   0.798E-13 -.115E+03 -.127E+04   0.172E-14 0.148E+03 0.126E+04   0.151E-18 -.327E+02 0.192E+02   0.520E-12 0.107E+00 0.841E+00
   0.132E-14 -.121E+03 -.827E+03   0.712E-14 0.154E+03 0.808E+03   -.306E-18 -.328E+02 0.190E+02   -.776E-12 0.177E-01 0.969E+00
   0.733E-13 -.121E+03 -.965E+03   0.691E-14 0.154E+03 0.946E+03   -.153E-18 -.328E+02 0.189E+02   0.196E-12 -.335E-01 0.982E+00
   -.703E-17 -.133E+03 -.111E+04   0.591E-14 0.166E+03 0.109E+04   0.249E-18 -.327E+02 0.189E+02   -.101E-11 -.259E-01 0.874E+00
   0.704E-13 -.124E+03 -.681E+03   0.671E-14 0.157E+03 0.662E+03   0.369E-18 -.328E+02 0.190E+02   -.953E-13 -.781E-04 0.949E+00
   0.752E-13 -.123E+03 0.188E+03   0.958E-14 0.156E+03 -.207E+03   -.259E-18 -.328E+02 0.190E+02   0.175E-11 -.110E-02 0.967E+00
   0.735E-13 -.122E+03 -.391E+03   0.904E-14 0.156E+03 0.372E+03   -.412E-19 -.328E+02 0.190E+02   0.181E-11 0.372E-03 0.964E+00
   0.485E-14 -.130E+03 0.168E+04   0.974E-14 0.162E+03 -.170E+04   -.472E-19 -.334E+02 0.209E+02   -.622E-12 0.211E+01 -.730E+00
   0.874E-13 -.168E+03 0.162E+04   0.980E-14 0.205E+03 -.164E+04   -.573E-19 -.357E+02 0.210E+02   -.252E-12 0.505E+00 0.118E+00
   0.134E-14 -.111E+03 0.151E+04   0.865E-14 0.144E+03 -.153E+04   -.583E-20 -.322E+02 0.191E+02   -.419E-12 -.174E+00 0.671E+00
   0.823E-13 -.113E+03 0.133E+04   0.651E-14 0.146E+03 -.135E+04   0.218E-18 -.328E+02 0.189E+02   -.226E-11 -.702E-01 0.119E+01
   0.309E-14 -.129E+03 0.120E+04   0.281E-14 0.162E+03 -.122E+04   0.449E-19 -.329E+02 0.189E+02   -.920E-13 0.118E+00 0.102E+01
   0.618E-13 -.123E+03 0.106E+04   -.503E-14 0.156E+03 -.108E+04   0.144E-18 -.328E+02 0.190E+02   0.172E-11 -.228E-01 0.931E+00
   0.193E-14 -.121E+03 0.910E+03   -.471E-14 0.154E+03 -.929E+03   0.184E-18 -.328E+02 0.189E+02   0.416E-12 -.219E-01 0.100E+01
   0.681E-13 -.123E+03 0.765E+03   -.363E-14 0.156E+03 -.784E+03   0.287E-18 -.328E+02 0.189E+02   -.148E-11 0.152E-01 0.979E+00
   -.318E-14 -.123E+03 0.622E+03   -.627E-14 0.156E+03 -.641E+03   -.394E-19 -.328E+02 0.190E+02   -.663E-12 -.119E-02 0.964E+00
   0.614E-13 -.122E+03 0.477E+03   -.396E-14 0.156E+03 -.496E+03   0.165E-18 -.328E+02 0.189E+02   -.141E-12 -.503E-02 0.973E+00
   -.284E-14 -.123E+03 0.332E+03   -.538E-14 0.156E+03 -.351E+03   0.362E-18 -.328E+02 0.190E+02   0.326E-12 0.488E-03 0.970E+00
   -.549E-15 -.995E+02 -.138E+04   -.165E-14 0.133E+03 0.136E+04   0.142E-18 -.328E+02 0.194E+02   0.126E-12 -.153E+00 0.746E+00
   0.180E-14 -.123E+03 0.429E+02   0.700E-14 0.156E+03 -.619E+02   -.253E-18 -.328E+02 0.190E+02   0.438E-12 -.194E-02 0.967E+00
   0.661E-13 -.123E+03 -.102E+03   0.815E-14 0.156E+03 0.827E+02   0.413E-18 -.328E+02 0.190E+02   0.155E-12 -.190E-02 0.965E+00
   0.456E-15 -.123E+03 -.247E+03   0.680E-14 0.156E+03 0.228E+03   -.130E-18 -.328E+02 0.190E+02   0.159E-11 -.612E-03 0.962E+00
   0.615E-14 -.123E+03 -.535E+03   0.816E-14 0.156E+03 0.516E+03   -.105E-18 -.328E+02 0.190E+02   0.183E-11 -.658E-02 0.962E+00
   0.552E-13 -.165E+03 -.149E+04   0.191E-14 0.199E+03 0.147E+04   0.286E-18 -.330E+02 0.190E+02   0.169E-11 -.205E+00 0.403E+00
 -----------------------------------------------------------------------------------------------
   0.145E-11 0.553E+03 -.324E+03   -.207E-13 -.256E-12 -.682E-12   0.150E-17 -.534E+03 0.320E+03   0.131E-10 0.121E+01 0.406E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -80.16442     44.89995        -0.000000     -1.041560      0.607973
      0.00000    -72.75502     40.74996         0.000000     -0.033007      0.099728
      2.00932    -73.44517     43.86245        -0.000000     -0.178570      0.194801
      0.00000    -57.93622     32.44998         0.000000     -0.034187      0.104526
      2.00932    -51.21697     31.41248        -0.000000     -0.033810      0.104206
      0.00000    -50.52682     28.29998        -0.000000     -0.033096      0.103413
      2.00932    -58.62637     35.56247         0.000000     -0.034043      0.104162
      2.00932    -47.51227     29.33748         0.000000     -0.034906      0.105544
      0.00000    -46.82212     26.22499        -0.000000     -0.057577      0.115605
      0.00000    -61.64092     34.52497         0.000000     -0.033909      0.104061
      0.00000    -54.23152     30.37498        -0.000000     -0.033925      0.104726
      2.00932    -43.80757     27.26249        -0.000000     -0.033750      0.105648
      2.00932    -62.33107     37.63747        -0.000000     -0.034037      0.103668
      0.00000    -76.45972     42.82496        -0.000000     -0.050953      0.105532
      2.00932    -36.39817     23.11249        -0.000000     -0.936788      0.489811
      2.00932    -66.03577     39.71246        -0.000000     -0.034486      0.104116
      0.00000    -65.34562     36.59997        -0.000000     -0.034094      0.104095
      0.00000    -69.05032     38.67496         0.000000     -0.034868      0.104500
      0.00000    -39.41272     22.07500        -0.000000      0.136664      0.157126
      0.00000    -43.11742     24.14999        -0.000000     -0.078594      0.053247
      2.00932    -54.92167     33.48747         0.000000     -0.033878      0.104240
      2.00932    -40.10287     25.18749        -0.000000     -0.040540      0.107576
      2.00932    -69.74047     41.78746         0.000000     -0.039863      0.108065
      2.00932    -77.14987     45.93745         0.000000     -0.545410      0.188679
      2.00932    -59.57947     36.09630        -0.000000     -0.100448     -0.495977
      0.00000    -70.00342     39.20880        -0.000000     -0.097951     -0.497317
      2.00932    -63.28417     38.17130        -0.000000     -0.102188     -0.495886
      2.00932    -55.87477     34.02131        -0.000000     -0.100830     -0.495661
      0.00000    -66.29872     37.13380         0.000000     -0.100805     -0.495731
      0.00000    -62.59402     35.05880        -0.000000     -0.101038     -0.495750
      2.00932    -70.69357     42.32129        -0.000000     -0.080188     -0.507825
      0.00000    -58.88932     32.98381         0.000000     -0.100894     -0.495471
      0.00000    -51.47992     28.83382        -0.000000     -0.102916     -0.494850
      2.00932    -52.17007     31.94631        -0.000000     -0.101216     -0.495436
      0.00000    -81.11752     45.43378        -0.000000      0.301868     -0.663362
      2.00932    -37.35127     23.64633        -0.000000     -0.074600     -0.482363
      2.00932    -66.98887     40.24629        -0.000000     -0.099897     -0.494917
      0.00000    -73.70812     41.28379        -0.000000     -0.113233     -0.495011
      2.00932    -74.39827     44.39629        -0.000000     -0.204579     -0.431454
      2.00932    -48.46537     29.87131        -0.000000     -0.101250     -0.494635
      0.00000    -47.77522     26.75882        -0.000000     -0.102485     -0.488003
      2.00932    -78.10297     46.47128         0.000000      0.210914     -0.530744
      0.00000    -55.18462     30.90881        -0.000000     -0.100429     -0.495719
      2.00932    -44.76067     27.79632        -0.000000     -0.097145     -0.497762
      0.00000    -44.07052     24.68382        -0.000000     -0.063645     -0.518444
      2.00932    -41.05597     25.72132        -0.000000     -0.116482     -0.489321
      0.00000    -40.36582     22.60883        -0.000000     -0.251660     -0.493767
      0.00000    -77.41282     43.35879        -0.000000     -0.084365     -0.486065
      2.00932    -72.43317     43.29564        -0.000000      0.298360      0.331851
      0.00000    -71.74302     40.18314        -0.000000      0.135796      0.391382
      2.00932    -68.72847     41.22064        -0.000000      0.130035      0.386909
      0.00000    -75.44772     42.25814         0.000000      0.148726      0.382496
      2.00932    -65.02377     39.14564        -0.000000      0.135970      0.390683
      2.00932    -53.90967     32.92066         0.000000      0.134905      0.391237
      2.00932    -61.31907     37.07065        -0.000000      0.134919      0.391339
      0.00000    -38.40072     21.50818         0.000000      0.094520      0.344239
      2.00932    -35.38617     22.54568        -0.000000      1.027952     -0.100087
      0.00000    -42.10542     23.58317         0.000000      0.256560      0.371439
      2.00932    -39.09087     24.62067         0.000000      0.137208      0.380714
      0.00000    -45.81012     25.65817         0.000000      0.138574      0.378637
      2.00932    -42.79557     26.69567         0.000000      0.141490      0.397166
      0.00000    -49.51482     27.73317         0.000000      0.135176      0.389847
      2.00932    -46.50027     28.77066         0.000000      0.133216      0.390706
      0.00000    -53.21952     29.80816        -0.000000      0.135410      0.391863
      2.00932    -50.20497     30.84566        -0.000000      0.134905      0.390946
      0.00000    -56.92422     31.88316        -0.000000      0.134660      0.391041
      0.00000    -79.15242     44.33314        -0.000000      0.709799      0.122406
      0.00000    -60.62892     33.95815        -0.000000      0.134798      0.391160
      2.00932    -57.61437     34.99565        -0.000000      0.134671      0.391121
      0.00000    -64.33362     36.03315         0.000000      0.134975      0.391157
      0.00000    -68.03832     38.10815         0.000000      0.134136      0.390815
      2.00932    -76.13787     45.37063        -0.000000      0.357889      0.367352
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     20.281857     36.196842


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.02632896 eV

  energy  without entropy=     -481.02632896  energy(sigma->0) =     -481.02632896
 


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


    POTLOK:  cpu time      1.8612: real time      1.8720


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


 writing wavefunctions
     LOOP+:  cpu time  59258.2709: real time  59730.3808
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.491480;  240.000000 electrons
         Band energy:-0.294000E+04;  BLOECHL correction:   -0.004238

 total amount of memory used by VASP MPI-rank0   716661. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     114946. kBytes
   fftplans  :     124163. kBytes
   grid      :     216867. kBytes
   one-center:         55. kBytes
   wavefun   :     230630. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    59388.488
                            User time (sec):    58673.426
                          System time (sec):      715.063
                         Elapsed time (sec):    59863.388
  
                   Maximum memory used (kb):     1408572.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      7590024
                          Major page faults:          105
                 Voluntary context switches:         2433
